Alvarez-Rua, C, Garcia-Granda, S, Goswani, S, et al.Multiple hydrogen bonds and tautomerism in naphthyridine derivativesNew J Chem, 28 (6): 700-707 2004

Antol, I, Glasovac, Z, Eckert-Maksic, MAb initio MO and DFT study of syn-sesquinorbornatrienyl dication and its isoelectronicboron analogueNew J Chem, 28 (7): 880-886 2004

Aydeniz, Y, Oguz, F, Yaman, A, et al.Barriers to internal rotation around the C-N bond in 3-(o-aryl)-5-methyl-rhodaninesusing NMR spectroscopy and computational studies. Electron density topologicalanalysis of the transition statesOrg Biomol Chem, 2 (17): 2426-2436 2004

Berridge, R, Serebryakov, IM, Skabara, PJ, et al.A new series of pi-extended tetrathiafulvalene derivatives incorporating fusedfuranodithiino and thienodithiino units: a joint experimental and theoretical studyJ Mater Chem, 14 (18): 2822-2830 2004

Bhat, KL, Brendley, WH, Bock, CWThermodynamics and kinetics of MTBE degradation: A density functional theory studySoil Sediment Contam, 13 (3): 267-281 2004

Bravo-Zhivotovskii, D, Peleg-Vasserman, H, Kosa, M, et al.The direct synthesis of a silene-organometallic complexAngew Chem-Int Edit, 43 (6): 745-748 2004

Burck, S, Gudat, D, Nieger, MDiphosphanes with polarized and highly reactive P-P bondsAngew Chem-Int Edit, 43 (36): 4801-4804 2004

Cantat, T, Mezailles, N, Ricard, L, et al.A bis(thiophosphinoyl)methanediide palladium complex: Coordinated dianion ornucleophilic carbene complex?Angew Chem-Int Edit, 43 (46): 6382-6385 2004

Chaplin, AB, Harrison, JA, Nielson, AJ, et al.A case for linear agostic interactions: Identification by DFT calculation in a complex ofTa containing a uniquely caged triphenylmethyl C-H hydrogenDalton Trans, (17): 2643-2648 2004

Chocholousova, J, Spirko, V, Hobza, PFirst local minimum of the formic acid dimer exhibits simultaneously red-shifted O-Hcenter dot center dot center dot O and improper blue-shifted C-H center dot center dotcenter dot O hydrogen bondsPhys Chem Chem Phys, 6 (1): 37-41 2004

Corral, I, Mo, O, Yanez, MLi+ vs Cu+ association to toluene, phenylsilane and phenylgermane. Conventional vsnon-conventional n-complexesEur J Mass Spectrom, 10 (6): 921-929 2004

Del Rio, A, Hayes, JM, Stein, M, et al.Theoretical reassessment of Whelk-O1 as an enantioselective receptor for 1-(4-halogeno-phenyl)-1-ethylamine derivativesChirality, 16 S1-S11 2004

Filippou, AC, Weidemann, N, Schnakenburg, G, et al.Tungsten-lead triple bonds: Syntheses, structures, and coordination chemistry of theplumbylidyne complexes trans- X(PMe3)(4)W Pb(2,6-Trip(2)C(6)H(3))Angew Chem-Int Edit, 43 (47): 6512-6516 2004

Fleischer, H, Glang, S, Schollmeyer, D, et al.Experimental investigations and ab initio studies of selenium(II) dialkanethiolates, Se(SR)(2)Dalton Trans, (21): 3765-3771 2004

Freund, AS, Calichman, M, Allen, CWThe reactions of hexafluorocyclotriphosphazene with sodium phenoxideZ Anorg Allg Chem, 630 (12): 2059-2062 2004

Giesbrecht, GR, Gordon, JCLanthanide alkylidene and imido complexesDalton Trans, (16): 2387-2393 2004

Goossen, LJ, Koley, D, Hermann, H, et al.The mechanism of the oxidative addition of aryl halides to Pd-catalysts: a DFTinvestigationChem Commun, (19): 2141-2143 2004

Graham, DC, Yates, BFIncreased stability of NO and NS heterocyclic carbenes?Aust J Chem, 57 (4): 359-364 2004

Hagermann, H, Dulak, M, Wesolowski, TA, et al.Comparative infrared, Raman, and natural-bond-orbital analyses of King's sultamHelv Chim Acta, 87 (7): 1748-1766 2004

Hayashi, M, Abas, RA, Seetharaman, SEffect of crystallinity on thermal diffusivities of mould fluxes for the continuous castingof steelsISIJ Int, 44 (4): 691-697 2004

Hrobarik, P, Zahradnik, P, Fabian, WMFComputational design of benzothiazole-derived push-pull dyes with high molecularquadratic hyperpolarizabilitiesPhys Chem Chem Phys, 6 (3): 495-502 2004

Hu, JM, Li, Y, Li, JQ, et al.A density functional study on the geometries of compounds Fe(HCN)(n)(+)(n=1 similarto 6)Chin J Struct Chem, 23 (12): 1346-1355 2004

Li, H, Balaya, P, Maier, JLi-storage via heterogeneous reaction in selected binary metal fluorides and oxidesJ Electrochem Soc, 151 (11): A1878-A1885 2004

Li, Y, Hu, JM, Ding, KN, et al.A density functional theory study of SO2 adsorption on the Ni(100) surfaceChin J Struct Chem, 23 (10): 1195-1200 2004

Lill, SNO, Diner, P, Pettersen, D, et al.Development of chiral catalysts for stereoselective synthesis by deprotonations -Experimentation in interplay with computational chemistryJournal, 47 1-22 2004

Matos, MAR, Monte, MJS, Sousa, CCS, et al.Thermodynamic study of sesamol, piperonyl alcohol, piperonylic acid andhomopiperonylic acid: a combined experimental and theoretical investigationOrg Biomol Chem, 2 (6): 908-914 2004

Mawhinney, RC, Muchall, HM, Peslherbe, GHThe electronic structure of nitrilimines revisitedChem Commun, (16): 1862-1863 2004

Michalska, D, Wysokinski, RMolecular structure and bonding in platinum-picoline anticancer complex: Densityfunctional studyCollect Czech Chem Commun, 69 (1): 63-72 2004

Mo, YR, Wu, W, Song, LC, et al.The magnitude of hyperconjugation in ethane: A perspective from ab initio valencebond theoryAngew Chem-Int Edit, 43 (15): 1986-1990 2004

Muller, T, Juhasz, M, Reed, CAThe X-ray structure of a vinyl cationAngew Chem-Int Edit, 43 (12): 1543-1546 2004

Munro, OQ, Pearson, N

Hydrogen bonding and crystal packing favor a nonplanar Co(III) porphyrinconformation and unusually weak axial ligation in Co(TPP)(benzylamine)(2) (SCN). Acrystallographic and density functional theory investigationJ Porphyr Phthalocyanines, 8 (8): 1067-1079 2004

Munro, OQ, Strydom, SD, Grimmer, CDComplementary hydrogen bonding in a new tridentate Schiff base ligand: X-ray, DFTand solution NMR studiesNew J Chem, 28 (1): 34-42 2004

Murakami, M, Hasegawa, MSynthesis and thermal ring opening of trans-3,4-disilylcyclobuteneAngew Chem-Int Edit, 43 (37): 4874-4876 2004

Nachtigallova, D, Nachtigall, P, Bludsky, OCalculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5Phys Chem Chem Phys, 6 (24): 5580-5587 2004

Nemukhin, AV, Grigorenko, BL, Topol, IA, et al.QM/MM modeling of the glutathione-hydroxymethyl radical reaction in wateryPhys Chem Chem Phys, 6 (5): 1031-1038 2004

Nirmala, V, Kolandaivel, PStructures, energies and electronic properties of interaction of hydrogen halides withpentamer water clusterZ Phys Chemie-Int J Res Phys Chem Chem Phys, 218 (3): 327-339 2004

Oba, M, Koguchi, S, Nishiyama, K, et al.Origin of diastereoselection in the hydrosilylation of chiral N-acyliminiumintermediates derived from pyroglutamic acidAngew Chem-Int Edit, 43 (18): 2412-2415 2004

Oh, HK, Kim, IK, Sung, DD, et al.Kinetics and mechanism of benzylamine additions to ethyl alpha-acetyl-beta-phenylacrylates in acetonitrileOrg Biomol Chem, 2 (8): 1213-1216 2004

Oh, HK, Oh, JY, Sung, DD, et al.Kinetics and mechanism of the aminolysis of S-aryl O-ethyl dithiocarbonates inacetonitrileCollect Czech Chem Commun, 69 (12): 2174-2182 2004

Rinaldo, D, Field, MJA density functional theory study of the iron-binding site of human serum transferrinAust J Chem, 57 (12): 1219-1222 2004

Saloni, J, Roszak, S, Hilpert, K, et al.

Quantum chemical studies of neutral, and ionized DyX, DyX2, and DyX3 species (X =F, Cl, Br, I) and the implications for the mass spectra of gaseous DyX3Eur J Inorg Chem, (6): 1212-1218 2004

Shyichuk, A, Melnyk, D, Cysewski, PWeakened bonds in polymer degradation intermediates as probable sites ofmacromolecular scissionPolimery, 49 (6): 449-452 2004

Speranza, MChiral clusters in the gas phaseJournal, 39 147-281 2004

Straub, BFGold(I) or gold(III) as active species in AuCl3-catalyzed cyclization/cycloadditionreactions? A DFT studyChem Commun, (15): 1726-1728 2004

Suthanthiraraj, SA, Premchand, YDMolecular structural analysis of 55mol% CuI-45mol% Ag2MoO4 solid electrolyteusing XPS and laser Raman techniquesIonics, 10 (3-4): 254-257 2004

Tsipis, CAAdventures of quantum chemistry in the realm of inorganic chemistryComments Inorganic Chem, 25 (1-2): 19-74 2004

Wang, HJ, Zou, JW, Yu, QSA quantum chemical study on charge-transfer complexes of azoalkane with halogensChin J Struct Chem, 23 (7): 829-834 2004

Watanabe, T, Hashimoto, H, Tobita, HHydrido(hydrosilylene)tungsten complexes with strong interactions between the silyleneand hydrido ligandsAngew Chem-Int Edit, 43 (2): 218-221 2004

Wild, DA, Lenzer, TAb initio study of the fluoride-ammonia clusters: F--(NH3)(n), n=1-3Phys Chem Chem Phys, 6 (22): 5122-5132 2004

Xu, J, Rosenau, T, Renfrew, AHM, et al.Modification of cellulose with N-(2-chloroethyl)diethylamine hydrochloride:mechanism of improved dyeability with 5chloro-2,4-difluoropyrimidinyl dyesColor Technol, 120 (6): 316-319 2004

Zeng, K, Zhang, JL, Cao, ZX, et al.Theoretical study on the structure and bonding of M+C6H6 complexes

Chin J Struct Chem, 23 (9): 1051-1055 2004

Zhang, SG, Yang, PQuantum chemistry study of the structures and properties for cytosine-BH3 complexesChin J Struct Chem, 23 (6): 681-686 2004

Zhao, YY, Zhou, LXTheoretical study on the interaction between metal cations and dimethyl phosphateanionChin J Struct Chem, 23 (5): 540-546 2004

Zheng, GL, Ma, JF, Su, ZM, et al.A mixed-valence tin-oxygen cluster containing six peripheral ferrocene unitsAngew Chem-Int Edit, 43 (18): 2409-2411 2004

Zierkiewicz, W, Hobza, PThe dihydrogen bond in X3C-H center dot center dot center dot H-M complexes (X = F,Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functionaltheory studyPhys Chem Chem Phys, 6 (23): 5288-5296 2004

Exner, O, Bohm, SEnthalpies of formation of monoderivatives of hydrocarbons: Interaction of polargroups with an alkyl groupJ Comput Chem, 25 (16): 1979-1986 Dec 2004

Feng, Y, Zhao, SW, Liu, L, et al.Blue-shifted dihydrogen bondsJ Phys Org Chem, 17 (12): 1099-1106 Dec 2004

Jesih, A, Rahten, A, Benkic, P, et al.The crystal and molecular structure of N2H5 M(N2H3COO)3 center dot H2O (M is anelement of{ Co, Zn}) isomorphic compounds - an X-ray crystallographic, vibrationalspectroscopic and quantum-chemical studyJ Solid State Chem, 177 (12): 4482-4493 Dec 2004

Klapotke, TM, Mayer, P, Schulz, A, et al.1,4-bis- 1-methyltetrazol-5-yl -1,4-dimethyl-2-tetrazene: A stable, highly energetichexamer of diazomethane (CH2N2)(6)Propellants Explos Pyrotech, 29 (6): 325-332 Dec 2004

Martin, NH, Loveless, DM, Wade, DCA comparison of calculated NMR shielding probesJ Mol Graph, 23 (3): 285-290 Dec 2004

Rinaldo, D, Vita, C, Field, MJEngineering strontium binding affinity in an EF-hand motif: A quantum chemical and

molecular dynamics studyJ Biomol Struct Dyn, 22 (3): 281-297 Dec 2004

Gu, FL, Aoki, Y, Korchowiec, J, et al.A new localization scheme for the elongation methodJ Chem Phys, 121 (21): 10385-10391 Dec 1 2004

Nelsen, SF, Weaver, MN, Konradsson, AE, et al.Electron transfer within 2,7-dinitronaphthalene radical anionJ Am Chem Soc, 126 (47): 15431-15438 Dec 1 2004

Perez-Juste, I, Grana, AM, Carballeira, L, et al.Theoretical study of the electronic structure of CnS (n=1-6) thiocumulenesJ Chem Phys, 121 (21): 10447-10455 Dec 1 2004

Zhang, DJ, Zhao, MW, Zhang, RQTwo- and three-membered-ring hybrid structures of silica nanoclustersJ Phys Chem B, 108 (48): 18451-18454 Dec 2 2004

Aragoni, MC, Arca, M, Carrea, MB, et al.Reaction of mercury(0) with the I-2 adduct of tetraphenyldithioimidodiphosphinic acid(SPPh2)(2)NH (HL) - Crystal structures of Hg(HL)I-2 and HgL2Eur J Inorg Chem, (23): 4660-4668 Dec 3 2004

Soubias, O, Jolibois, F, Reat, V, et al.Understanding sterol-membrane interactions, Part II: Complete H-1 and C-13assignments by solid-state NMR spectroscopy and determination of the hydrogen-bonding partners of cholesterol in a lipid bilayerChem-Eur J, 10 (23): 6005-6014 Dec 3 2004

Toma, L, Lescouezec, R, Vaissermann, J, et al.Nuclearity controlled cyanide-bridged bimetallic Cr-III-Mn-II compounds: Synthesis,crystal structures, magnetic properties and theoretical calculationsChem-Eur J, 10 (23): 6130-6145 Dec 3 2004

Freeman, F, Fang, C, Shainyan, BARelative energies, stereoelectronic interactions, and conformational interconversion insilacycloalkanesInt J Quantum Chem, 100 (5): 720-732 Dec 5 2004

Aurell, MJ, Domingo, LR, Perez, P, et al.A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexesTetrahedron, 60 (50): 11503-11509 Dec 6 2004

Talarico, G, Busico, V, Cavallo, L"Living" propene polymerization with bis(phenoxyimine) group 4 metal catalysts: New

strategies and old conceptsOrganometallics, 23 (25): 5989-5993 Dec 6 2004

Flocke, N, Bartlett, RJA natural linear scaling coupled-cluster methodJ Chem Phys, 121 (22): 10935-10944 Dec 8 2004

Vyakaranam, K, Korbe, S, Divisova, H, et al.A new type of intermediate, C+(BCH3)(11)(-) <-> C(BCH3)(11), in a Grobfragmentation coupled with intramolecular hydride transfer. A nonclassicalcarbocation ylide or a carbenoid?J Am Chem Soc, 126 (48): 15795-15801 Dec 8 2004

Alkorta, I, Elguero, J, Mo, O, et al.Do coupling constants and chemical shifts provide evidence for the existence ofresonance-assisted hydrogen bonds?Mol Phys, 102 (23-24): 2563-2574 Dec 10 2004

Amado, AM, Otero, JC, Marques, MPM, et al.Spectroscopic and theoretical studies on solid 1,2-ethylenediamine dihydrochloride saltChemPhysChem, 5 (12): 1837-1847 Dec 10 2004

Kumar, VP, Ganguly, B, Bhattacharya, SComputational study on hydroxybenzotriazoles as reagents for ester hydrolysisJ Org Chem, 69 (25): 8634-8642 Dec 10 2004

Kwon, OY, Choo, JB, Kim, S, et al.Molecular structures of gauche and trans conformers for oxalyl chlorofluoride: abinitio and DFT calculationsTheochem-J Mol Struct, 711 (1-3): 67-71 Dec 10 2004

Lamsabhi, AM, Alcami, M, Mo, O, et al.Association of Cu2+ with uracil and its thio derivatives: A theoretical studyChemPhysChem, 5 (12): 1871-1878 Dec 10 2004

Liu, J, Mandel, S, Hadad, CM, et al.A comparison of acetyl- and methoxycarbonylnitrenes by computational methods and alaser flash photolysis study of benzoylnitreneJ Org Chem, 69 (25): 8583-8593 Dec 10 2004

Meng, QX, Li, M, Tang, DY, et al.Density functional studies on copper-catalyzed asymmetric cyclopropanation ofdiazoacetate with alkeneTheochem-J Mol Struct, 711 (1-3): 193-199 Dec 10 2004

Nakamura, S, Aoki, T, Ogura, T, et al.Highly enantioselective reaction of alpha-selenoorganolithium compounds with chiral

bis(oxazoline)s and preparation of enantioenriched benzylidencyclohexanesJ Org Chem, 69 (25): 8916-8923 Dec 10 2004

Perez-Prieto, J, Stiriba, SE, Bosea, F, et al.Geometrical effects on the intramolecular quenching of pi,pi * aromatic ketones byphenols and indolesJ Org Chem, 69 (25): 8618-8625 Dec 10 2004

Rogachev, AY, Filatov, AS, Vatsadze, SZ, et al.Theoretical study pyridine-substituted alpha-diketonesTheochem-J Mol Struct, 711 (1-3): 7-11 Dec 10 2004

Cembran, A, Bernardi, F, Olivucci, M, et al.Counterion controlled photoisomerization of retinal chromophore models: acomputational investigationJ Am Chem Soc, 126 (49): 16018-16037 Dec 15 2004

Liu, JB, Van Devener, B, Anderson, SLVibrational mode and collision energy effects on reaction of H2CO+ with C2D4J Chem Phys, 121 (23): 11746-11759 Dec 15 2004

Merino, G, Mendez-Rojas, MA, Beltraan, HI, et al.Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinatecarbonJ Am Chem Soc, 126 (49): 16160-16169 Dec 15 2004

Patnaik, SS, Trohalaki, S, Pachter, RMolecular modeling of green fluorescent protein: Structural effects of chromophoredeprotonationBiopolymers, 75 (6): 441-452 Dec 15 2004

Campomanes, P, Menendez, MI, Sordo, TLTheoretical study of intramolecular S(N)2 reactions of 3-halogen or 3-hydroxypropanamides to obtain beta-lactamsJ Phys Chem A, 108 (50): 11109-11115 Dec 16 2004

Halls, MD, Raghavachari, KInfrared intensities of v(Si-H) on H/Si(100)-2 x 1: Effect of O incorporation andagglomerationJ Phys Chem B, 108 (50): 19388-19391 Dec 16 2004

Nguyen, HMT, Nguyen, MT, Peeters, J, et al.Theoretical study of the interaction between methyl fluoride, methyl chloride, andmethyl bromide with hydrogen peroxideJ Phys Chem A, 108 (50): 11101-11108 Dec 16 2004

Zhang, Y, Oldfield, E

Solid-state P-31 NMR chemical shielding tensors in phosphonates andbisphosphonates: A quantum chemical investigationJ Phys Chem B, 108 (50): 19533-19540 Dec 16 2004

Grzesiek, S, Cordier, F, Jaravine, V, et al.Insights into biomolecular hydrogen bonds from hydrogen bond scalar couplingsProg Nucl Magn Reson Spectrosc, 45 (3-4): 275-300 Dec 17 2004

Roggan, S, Schnakenburg, G, Limberg, C, et al."Bent bonds" between bismuth and carbon atoms as a result of C-H activation in Mo-BicomplexesChem-Eur J, 11 (1): 225-234 Dec 17 2004

Zhuravlev, F, Gladysz, JAElectronic structure and chain-length effects in diplatimun polyynediyl complexes trans,trans- (X) (R3P)(2)Pt(C=C)(n)Pt(PR3)(2)(X) : A computational investigationChem-Eur J, 10 (24): 6510-6522 Dec 17 2004

Dazinger, G, Kirchner, KCompetitive alkylidene transfer to olefins and alkylidene-to-olefin interconversion ofthe electrophilic iron carbene complexes FeCp(CO)(L)(=CHR) (+) (L = CO, PH3; R =Me, Et): A theoretical studyOrganometallics, 23 (26): 6281-6287 Dec 20 2004

Novak, I, Pratt, LMComputational study of lithioprismanesChem Phys Lett, 400 (4-6): 558-562 Dec 21 2004

Pejov, L, Skapin, TAdsorption of pyridine on the Lewis acid sites of microcrystalline gamma-alumina: aquantum chemical cluster model studyChem Phys Lett, 400 (4-6): 453-461 Dec 21 2004

Bako, I, Radnai, T, Funel, MCBInvestigation of structure of liquid 2,2,2 trifluoroethanol: Neutron diffraction,molecular dynamics, and ab initio quantum chemical studyJ Chem Phys, 121 (24): 12472-12480 Dec 22 2004

Landis, CR, Morales, CM, Stahl, SSInsights into the spin-forbidden reaction between L2Pd0 and molecular oxygenJ Am Chem Soc, 126 (50): 16302-16303 Dec 22 2004

Xiao, HM, Ju, XH, Xu, LN, et al.A density-functional theory investigation of 3-nitro-1,2,4-triazole-5-one dimers andcrystalJ Chem Phys, 121 (24): 12523-12531 Dec 22 2004

Galabov, B, Cheshmedzhieva, D, Ilieva, S, et al.Computational study of the reactivity of N-phenylacetamides in the alkaline hydrolysisreactionJ Phys Chem A, 108 (51): 11457-11462 Dec 23 2004

Ghosh, T, Maiya, BG, Wong, MWFluoride ion receptors based on dipyrrolyl derivatives bearing electron-withdrawinggroups: Synthesis, optical and electrochemical sensing, and computational studiesJ Phys Chem A, 108 (51): 11249-11259 Dec 23 2004

Gutsev, GL, Mochena, MA, Bauschlicher, CWStructure and properties of Fe-4 with different coverage by C and COJ Phys Chem A, 108 (51): 11409-11418 Dec 23 2004

Park, SS, Xiao, CY, Hagelberg, F, et al.Endohedral and exohedral complexes of polyhedral double four-membered-ring (D4R)units with atomic and ionic impuritiesJ Phys Chem A, 108 (51): 11260-11272 Dec 23 2004

Plummer, PLMTheoretical study of hydrogen bonded complexes of ammonia and hydrogen cyanideJ Phys Chem B, 108 (51): 19582-19588 Dec 23 2004

Alabugin, IV, Manoharan, MEffect of double-hyperconjugation on the apparent donor ability of sigma-bonds:Insights from the relative stability of delta-substituted cyclohexyl cationsJ Org Chem, 69 (26): 9011-9024 Dec 24 2004

Faza, ON, Lopez, CS, Alvarez, R, et al.Solvolytic ring-opening reactions of cyclopropyl bromides. An assessment of theWoodward-Hoffmann-DePuy ruleJ Org Chem, 69 (26): 9002-9010 Dec 24 2004

Oh, HK, Park, JE, Sung, DD, et al.Kinetics and mechanism of the aminolysis of aryl N-ethyl thiocarbamates in acetonitrileJ Org Chem, 69 (26): 9285-9288 Dec 24 2004

Garcia, JI, Mayoral, JA, Salvatella, LThe source of the endo rule in the Diels-Alder reaction: Are secondary orbitalinteractions really necessary?Eur J Org Chem, (1): 85-90 Dec 27 2004

Sabolovic, J, Mrak, Z, Kostrun, S, et al.Is the enthalpy of fusion of tris(acetylacetonato)metal(III) complexes affected by theirpotential energy in the crystal state?Inorg Chem, 43 (26): 8479-8489 Dec 27 2004

Cooke, SA, Gerry, MCLXeAuFJ Am Chem Soc, 126 (51): 17000-17008 Dec 29 2004

Cordaro, JG, Bergman, RGDissociation of carbanions from acyl iridium compounds: an experimental andcomputational investigationJ Am Chem Soc, 126 (51): 16912-16929 Dec 29 2004

Mutoh, Y, Murai, T, Yamago, SAcyclic telluroiminium salts: Isolation and characterizationJ Am Chem Soc, 126 (51): 16696-16697 Dec 29 2004

Al-Derzi, AR, Cory, MG, Runge, K, et al.Molecular prototypes for simple SiO2 potentialsJ Phys Chem A, 108 (52): 11679-11683 Dec 30 2004

Takano, Y, Houk, KNConformational preferences in the transition states and tetrahedral intermediates oftransacylations. Relationships to enzyme-bound conformations of phosphonateinhibitors of lipases and esterasesJ Phys Chem A, 108 (52): 11740-11751 Dec 30 2004

Tian, SXQuantum chemistry studies of glycine-H2O2 complexesJ Phys Chem B, 108 (52): 20388-20396 Dec 30 2004

Zheng, WX, Wong, NB, Li, WK, et al.Tri-s-triazine and its nitrogen isoelectronic equivalents: An ab initio studyJ Phys Chem A, 108 (52): 11721-11727 Dec 30 2004

Bhat, KL, Braz, V, Laverty, E, et al.The effectiveness of a primary aliphatic amino group as an internal Lewis base on theformation of a boron-oxygen-carbon linkage: a computational studyTheochem-J Mol Struct, 712 (1-3): 9-19 Dec 31 2004

Ebrahimi, A, Roohi, H, Habibi, SM, et al.The dimers of trimethylene sulfide with some hydrogen and halogen bond donors: atheoretical studyTheochem-J Mol Struct, 712 (1-3): 159-166 Dec 31 2004

Guo, Y, Liu, GF, Liu, L, et al.A theoretical study of the photochromic mechanism of a novel photochromiccompound: 1-phenyl-3-methyl-4-(4-bromobenzal) pyrazolone-5 thiosemicarbazoneTheochem-J Mol Struct, 712 (1-3): 223-231 Dec 31 2004

Molder, U, Burk, P, Koppel, IA

Quantum chemical calculations of linear cumulene chainsTheochem-J Mol Struct, 712 (1-3): 81-89 Dec 31 2004

Sabzyan, H, Bamdad, MA theoretical study of the bonding structure of carbonyl sulfide, OCSTheochem-J Mol Struct, 712 (1-3): 109-115 Dec 31 2004

Blomquist, T, Kirczenow, GReversal of the charge transfer between host and dopant atoms in semiconductornanocrystalsNano Lett, 4 (11): 2251-2254 Nov 2004

Bzhezovskii, VM, Kapustin, EG, Chura, MB, et al.An ab initio quantum-chemical study of the compounds HC CXCH3 (X = O, S, Se)Russ J Gen Chem, 74 (11): 1697-1701 Nov 2004

de Kowalewski, DG, Diez, E, Esteban, AL, et al.Substituent effects on scalar J(C-13, C-13) couplings in pyrimidines. An experimentaland DFT studyMagn Reson Chem, 42 (11): 938-943 Nov 2004

Krivdin, LBNon-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 10- CarbocagesMagn Reson Chem, 42 (11): 919-930 Nov 2004

Mercier, HPA, Moran, MD, Schrobilgen, GJ, et al.Energetics of hydride and electron pair attachment to EX3 (0/+) (E = B, C, Al, Si and X= F, Cl, Br, I) and the study of bonding trends among EX3(0/+), EX3 (2-/-), andEX3H-/0 by use of ELF and NBO analysesJ Fluor Chem, 125 (11): 1563-1578 Nov 2004

Mukhopadhyay, S, Sushko, PV, Stoneham, AM, et al.Modeling of the structure and properties of oxygen vacancies in amorphous silicaPhys Rev B, 70 (19): Nov 2004

Senapati, L, Schrier, J, Whaley, KBElectronic transport, structure, and energetics of endohedral Gd@C-82metallofullerenesNano Lett, 4 (11): 2073-2078 Nov 2004

Sereda, GANBO-analysis of peri-dihydroxy-9,10-anthraquinones and their deprotonated formsJ Chem Res-S, (11): 775-777 Nov 2004

Ferullo, RM, Castellani, NJNCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory

J Mol Catal A-Chem, 221 (1-2): 155-162 Nov 1 2004

Ford, S, Morley, CP, Di Vaira, MSynthesis and properties of palladium diselenolenes: X-ray crystal structures of Pd{SeC(R-1)=C(R-2)Se}(PBu3)(2) R-1, R-2 = (CH2)(n), n=4, 5, 6Inorg Chem, 43 (22): 7101-7110 Nov 1 2004

Greene, SN, Richards, NGJTheoretical investigations of the electronic structure and spectroscopy of mononuclear,non-heme {Fe-NO}(6) complexesInorg Chem, 43 (22): 7030-7041 Nov 1 2004

Jian, FF, Zhao, PSExperimental and ab initio calculational studies on 2,3-diketo-benzopiperazineJ Mol Struct, 705 (1-3): 133-139 Nov 1 2004

Lehmann, JF, Schrobilgen, GJ, Christe, KO, et al.X-ray crystal structures of XF6 Sb2F11 (X = Cl, Br, I); Cl-35,Cl-37, Br-79,Br-81, andI-127 NMR studies and electronic structure calculations of the XF6+ cationsInorg Chem, 43 (22): 6905-6921 Nov 1 2004

Xue, ZM, Chen, CHDensity functional theory study on lithium bis 1,2-benzenediolato(2-)-O,O ' borate andits derivatives: electronic structures, energies, and molecular propertiesElectrochim Acta, 49 (28): 5167-5175 Nov 1 2004

Chandra, AK, Michalska, D, Wysokinsky, R, et al.Theoretical study of the acidity and basicity of the cytosine tautomers and their 1 : 1complexes with waterJ Phys Chem A, 108 (44): 9593-9600 Nov 4 2004

Jacquemin, D, Perpete, EA, Wathelet, V, et al.Ab initio investigation of the structures and properties of polyaminoboraneJ Phys Chem A, 108 (44): 9616-9624 Nov 4 2004

Roos, G, Messens, J, Loverix, S, et al.A computational and conceptual DFT study on the Michaelis complex of pI258 arsenatereductase. Structural aspects and activation of the electrophile and nucleophileJ Phys Chem B, 108 (44): 17216-17225 Nov 4 2004

Misaizu, F, Furuya, A, Tsunoyama, H, et al.Multiple photofragmentation pathways with different recoil anisotropy from a metal-ion-ligand complexPhys Rev Lett, 93 (19): Nov 5 2004

Anane, H, El Houssame, S, El Guerraze, A, et al.Ab initio molecular orbital study of the substituent effect on ammonia and phosphine-

borane complexesTheochem-J Mol Struct, 709 (1-3): 103-107 Nov 8 2004

Arroyo, P, Picher, MT, Domingo, LRThe domino reaction between 4,6-dinitrobenzofuroxan and cyclopentadiene. Insights onthe nature of the molecular mechanismTheochem-J Mol Struct, 709 (1-3): 45-52 Nov 8 2004

Delgado, MCR, Hernandez, V, Casado, J, et al.Quantum chemical DFT and spectroscopic study of a push-pull chromophore forsecond-order nonlinear optics containing bithiophene as the electron relayTheochem-J Mol Struct, 709 (1-3): 187-193 Nov 8 2004

Holscher, M, Francio, G, Leitner, WOrigin of enantioselectivity in asymmetric hydrovinylations catalyzed byphosphoramidite nickel catalysts: An experimentally supported density functional studyOrganometallics, 23 (23): 5606-5617 Nov 8 2004

Milian, B, Pou-Amerigo, R, Viruela, R, et al.A theoretical study of neutral and reduced tetracyano-p-quinodimethane (TCNQ)Theochem-J Mol Struct, 709 (1-3): 97-102 Nov 8 2004

Ignatyev, IS, Schaefer, HFDihydrogen and methane elimination from adducts formed by the interaction ofcarbenium and silylium cations with nucleophilesJ Am Chem Soc, 126 (44): 14515-14526 Nov 10 2004

Largo, A, Redondo, P, Barrientos, COn the competition between linear and cyclic isomers in second-row dicarbidesJ Am Chem Soc, 126 (44): 14611-14619 Nov 10 2004

Topf, M, Richards, WGTheoretical studies on the deacylation step of serine protease catalysis in the gas phase,in solution, and in elastaseJ Am Chem Soc, 126 (44): 14631-14641 Nov 10 2004

Wisniowski, P, Bobrowski, K, Carmichael, I, et al.Bimolecular homolytic substitution (S(H)2) reactions with hydrogen atoms. Time-resolved electron spin resonance detection in the pulse radiolysis of alpha-(methylthio)acetamideJ Am Chem Soc, 126 (44): 14468-14474 Nov 10 2004

Abboud, JLM, Alkorta, L, Burk, P, et al.The enormous apparent gas-phase acidity of cubylamineChem Phys Lett, 398 (4-6): 560-563 Nov 11 2004

Corral, I, Mo, O, Yanez, M

Theoretical survey of the potential energy surfaces associated with the N+(P-3,D-1)+C2H4 reactions in the gas phaseJ Phys Chem A, 108 (45): 9762-9767 Nov 11 2004

Li, Y, Farrar, JMReaction dynamics of H2O+ (D2O+)+NH3 studied with crossed molecular beams anddensity functional theory calculationsJ Phys Chem A, 108 (45): 9876-9886 Nov 11 2004

Yan, LK, Su, ZM, Guan, W, et al.Why does disubstituted hexamolybdate with arylimido prefer to form an orthogonalderivative? Analysis of stability, bonding character, and electronic properties onmolybdate derivatives by density functional theory (DFT) studyJ Phys Chem B, 108 (45): 17337-17343 Nov 11 2004

Zhang, Q, Bowers, MTActivation of methane by MH+ (M = Fe, Co, and Ni): A combined mass spectrometricand DFT studyJ Phys Chem A, 108 (45): 9755-9761 Nov 11 2004

Chandra, AK, Zeegers-Huyskens, TTheoretical study of (XYO center dot center dot H center dot center dot OXY)(+) (X,Y=H, F, Cl) systems. From the asymmetrical to the symmetrical (O center dot centerdot center dot H center dot center dot center dot O)(+) hydrogen bondsJ Mol Struct, 706 (1-3): 75-83 Nov 12 2004

Fiorucci, S, Golebiowski, J, Cabrol-Bass, D, et al.Oxygenolysis of flavonoid compounds: DFT description of the mechanism for quercetinChemPhysChem, 5 (11): 1726-1733 Nov 12 2004

Soptrajanov, B, Pejov, L, Jovanovski, G, et al.Very low HOH bending vibrations. V. Quantum chemical study of water bendingvibrations in MgKPO4 center dot H2OJ Mol Struct, 706 (1-3): 101-106 Nov 12 2004

Soriano, E, Ballesteros, P, Marco-Contelles, JA theoretical investigation on the mechanism of the PtCl2-mediated cycloisomerizationof heteroatom-tethered 1,6-enynesJ Org Chem, 69 (23): 8018-8023 Nov 12 2004

Alves, CN, Camilo, FF, Gruber, J, et al.A density functional theory study on the molecular mechanism of the cycloadditionbetween (E)-methyl cinnamate and cyclopentadieneChem Phys, 306 (1-3): 35-41 Nov 15 2004

Puzzarini, C, Gambi, AA theoretical study of diazirine (H2CN2), diazirinyl radical (HCN2) and their related

cations (H2CN2+, HCN2+): molecular structure, energetics and ionization potentialChem Phys, 306 (1-3): 131-141 Nov 15 2004

Tanaka, N, Tamezane, T, Nishikiori, H, et al.Theoretical studies on carbonyl halide-water complexesChem Phys, 306 (1-3): 25-34 Nov 15 2004

Popp, BV, Thorman, JL, Morales, CM, et al."Inverse-electron-demand" ligand substitution: Experimental and computationalinsights into olefin exchange at palladium(0)J Am Chem Soc, 126 (45): 14832-14842 Nov 17 2004

Bultinck, P, Vanholme, R, Popelier, PLA, et al.High-speed calculation of AIM charges through the electronegativity equalizationmethodJ Phys Chem A, 108 (46): 10359-10366 Nov 18 2004

Evangelista, FA, Schaefer, HFStructures and energetics of adenosine radicals: (2 '-dAdo-H)J Phys Chem A, 108 (46): 10258-10269 Nov 18 2004

Glendening, EDH atom and H-2 elimination from Y+C2H2J Phys Chem A, 108 (46): 10165-10172 Nov 18 2004

Liang, WC, Li, HR, Hu, XB, et al.Proton transfer of formamide plus nH(2)O (n=0-3): Protective and assistant effect ofthe water moleculeJ Phys Chem A, 108 (46): 10219-10224 Nov 18 2004

Solimannejad, M, Boutalib, AComputational investigation of SO3-NH3-nXn (n=0-3; X = F, Cl) interactionsJ Phys Chem A, 108 (46): 10342-10345 Nov 18 2004

Wang, LM, Zhang, JSTheoretical study on the thermochemistry of chlorinated and fluorinated germanes andtheir radical fragmentsJ Phys Chem A, 108 (46): 10346-10353 Nov 18 2004

Aullon, G, Alvarez, SFormation of sulfur-sulfur bonds in copper complexesEur J Inorg Chem, (22): 4430-4438 Nov 19 2004

Branchadell, V, Crevisy, C, Gree, RFrom allylic alcohols to aldols by using iron carbonyls as catalysts: Computationalstudy on a novel tandem isomerization-aldolization reactionChem-Eur J, 10 (22): 5795-5803 Nov 19 2004

Giuffreda, MG, Bruschi, M, Luthi, HPElectron delocalization in linearly pi-conjugated systems: A concept for quantitativeanalysisChem-Eur J, 10 (22): 5671-5680 Nov 19 2004

Imhof, W, Anders, ERegioselectivity in iron-catalyzed 2+2+1 cycloadditions: A DFT investigation ofsubstituent effects in 1,4-diazabutadienesChem-Eur J, 10 (22): 5717-5729 Nov 19 2004

Pandey, KK, Frenking, GThe nature of the M=E bond: Theoretical investigation of the molecules (RO)(3)M=E(M = Mo, W; E = N, P, As, Sb, Bi; R = H, Me) and (Me3CO)(3)Mo equivalent to PEur J Inorg Chem, (22): 4388-4395 Nov 19 2004

Veiros, LF, Dazinger, G, Kirchner, K, et al.By what mechanisms are metal cyclobutadiene complexes formed from alkynes?Chem-Eur J, 10 (22): 5860-5870 Nov 19 2004

Pejov, L, Ivanovski, GA gradient-corrected hybrid Hartree-Fock-density functional study of the dihydrogen-bonded phenol-borane-trimethylamine complexChem Phys Lett, 399 (1-3): 247-254 Nov 21 2004

Miller, TM, Viggiano, AA, Friedman, JF, et al.Electron attachment and detachment: Electron affinities of isomers oftrifluoromethylbenzonitrileJ Chem Phys, 121 (20): 9993-9998 Nov 22 2004

Takahashi, M, Veszpremi, T, Kira, M1,2-addition reaction of monosubstituted disilenes: An ab initio studyOrganometallics, 23 (24): 5768-5778 Nov 22 2004

Voitenko, ZV, Yegorova, TV, Kovtunenko, VA, et al.The structure of cyanine dyes of tetrazoloisoindole row. 1. Bis-(1-methyltetrazolo 5,1-aisoindole-5)monomethyncyanine perchlorateJ Mol Struct, 707 (1-3): 193-198 Nov 22 2004

Montejo, M, Navarro, A, Kearley, GJ, et al.Intermolecular charge transfer and hydrogen bonding in solid furanJ Am Chem Soc, 126 (46): 15087-15095 Nov 24 2004

Bharatam, PV, Iqbal, P, Malde, A, et al.Electron delocalization in aminoguanidine: A computational studyJ Phys Chem A, 108 (47): 10509-10517 Nov 25 2004

Bocca, CC, Pontes, RM, Basso, EAImplications of hyperconjugative effects on bond lengths of allylic systems. An NBOinvestigationTheochem-J Mol Struct, 710 (1-3): 105-110 Nov 26 2004

Domingo, LRWhy do electron-deficient dienes react rapidly in diels-alder reactions with electron-deficient ethylenes? A density functional theory analysisEur J Org Chem, (23): 4788-4793 Nov 26 2004

Donald, KJ, Bohm, MCAnalysis of competing bonding parameters. Part 1. The structure of halomethanes(CH4-nXn, n=1-4, X = F, Cl, Br)Theochem-J Mol Struct, 710 (1-3): 1-11 Nov 26 2004

Roohi, H, Ebrahimi, A, Habibi, SMQuantum mechanical study of tautomerism of methimazole and the stability ofmethimazole-I-2 complexesTheochem-J Mol Struct, 710 (1-3): 77-84 Nov 26 2004

Tahtinen, P, Bagno, A, Koch, A, et al.Conformational analysis of saturated trans-fused 1,3,2-benzoxazaphosphinine 2-oxides- DFT calculation of NMR J(PH) coupling constantsEur J Org Chem, (23): 4921-4930 Nov 26 2004

Zhang, SG, Liu, M, Yang, P, et al.Theoretical investigation of adenine-BX3 (X=F,Cl) complexTheochem-J Mol Struct, 710 (1-3): 193-200 Nov 26 2004

Ellis, BD, Ragogna, PJ, Macdonald, CLBComputational insights into the acceptor chemistry of phosphenium cationsInorg Chem, 43 (24): 7857-7867 Nov 29 2004

Fischer, RA, Weiss, D, Winter, M, et al.The reaction of the group-13 alkyls ER3 (E = Al, Ga, In; R=CH(2)t-Bu, CH2SiMe3)with the platinum-complex (dcpe)Pt(H)(CH(2)t-Bu)J Organomet Chem, 689 (24): 4611-4623 Nov 29 2004

Kawamura, Y, Nakai, HA hybrid approach combining energy density analysis with the interaction energydecomposition methodJ Comput Chem, 25 (15): 1882-1887 Nov 30 2004

Sasanuma, Y, Hattori, S, Imazu, S, et al.Conformational analysis of poly(ethylene imine) and its model compounds: Rotationaland inversional isomerizations and intramolecular and intermolecular hydrogen bondsMacromolecules, 37 (24): 9169-9183 Nov 30 2004

Bzhezovsky, VM, Ilchenko, NN, Kapustin, EG, et al.A nonempirical quantum-chemical study and natural bond orbital analysis ofC6H5XCY3 species (X = SO or SO2, Y = H or F)Struct Chem, 15 (5): 527-538 Oct 2004

Contreras, RH, Esteban, AL, Diez, E, et al.Influence of sigma-hyperconjugative interactions on C-13 substituent chemical shifts:experimental and theoretical study in 1-X,3-CH3-bicyclo 1.1.1 pentanesMagn Reson Chem, 42 S202-S206 Oct 2004

Grafenstein, J, Cremer, DSystematic strategy for decoding the NMR spin-spin coupling mechanism: the J-OC-PSP methodMagn Reson Chem, 42 S138-S157 Oct 2004

Khursan, SL, Antonovsky, VLMolecular structure and decomposition mechanism of peracetic acid esters AcOOR (R= Me, Bu-t)Russ Chem Bull, 53 (10): 2109-2116 Oct 2004

Mayaan, E, Range, K, York, DMStructure and binding of Mg(II) ions and di-metal bridge complexes with biologicalphosphates and phosphoranesJ Biol Inorg Chem, 9 (7): 807-817 Oct 2004

Minyaev, RM, Gribanova, TNDouble carbon-halogen bond in the compounds H2CX+, H2CCX+, and H2BCX (X =F, Cl)Russ J Gen Chem, 74 (10): 1529-1533 Oct 2004

Vanderhoeven, SJ, Troke, J, Tranter, GE, et al.Nuclear magnetic resonance (NMR) and quantitative structure-activity relationship(QSAR) studies on the transacylation reactivity of model 1 beta-O-acyl glucuronides.II: QSAR modelling of the reaction using both computational and experimental NMRparametersXenobiotica, 34 (10): 889-900 Oct 2004

Zhao, PS, Jian, FF, Hou, YXCrystal structure and ab initio studies on (p-methoxyphenyl)thiosemicarbazidePol J Chem, 78 (10): 1945-1951 Oct 2004

Zhao, PS, Jian, FF, Xiao, HL, et al.Crystal structure, infrared spectra and density functional theory study on 2,3-diketo-benzopiperazine dimerPol J Chem, 78 (10): 1935-1944 Oct 2004

Jin, Q, Jin, B, Xu, WGAromaticity of the square P-4(2-) dianion in the P4M (M = Be, Mg, and Ca) and P4M2(M = Li, Na, and K) clustersChem Phys Lett, 396 (4-6): 398-403 Oct 1 2004

McDowell, SACComparison of the polarizabilities of HRgF (Rg = He, Ar, Kr) moleculesChem Phys Lett, 396 (4-6): 346-349 Oct 1 2004

Solimannejad, M, Haratian, M, Boutalib, AComputational investigation of CH3-nXn+-NH3 (n=0-3; X = F, Cl, and Br)interactionsInt J Mass Spectrom, 237 (2-3): 119-122 Oct 1 2004

Arno, M, Picher, MT, Domingo, LR, et al.Understanding the nature of the molecular mechanisms associated with the competitiveLewis acid catalyzed 4+2 and 4+3 cycloadditions between arylidenoxazolone systemsand cyclopentadiene: A DFT analysisChem-Eur J, 10 (19): 4742-4749 Oct 4 2004

Buhl, M, Thiel, WDensity functional study of valence trapping in a mixed-valent dimanganese complexInorg Chem, 43 (20): 6377-6382 Oct 4 2004

Vickers, EB, Selby, TD, Thorum, MS, et al.Vanadium 7,7,8,8-tetracyano-p-quinodimethane (V TCNQ (2))-based magnetsInorg Chem, 43 (20): 6414-6420 Oct 4 2004

Escoubet, S, Gastaldi, S, Timokhin, VI, et al.Thiyl radical-mediated cleavage of allylic C-N bonds: Scope, limitations, andtheoretical support to the mechanismJ Am Chem Soc, 126 (39): 12343-12352 Oct 6 2004

Zuev, PS, Sheridan, RSSinglet vinylcarbenes: Spectroscopy and photochemistryJ Am Chem Soc, 126 (39): 12220-12221 Oct 6 2004

Belcastro, M, Marino, T, Russo, N, et al.Structure and coordination modes in the interaction between Cd2+ and 3-mercaptopropionic acidJ Phys Chem A, 108 (40): 8407-8410 Oct 7 2004

Venter, G, Dillen, JCrystalline effects on the properties of the dative bond: A computational study of HCN-BF3J Phys Chem A, 108 (40): 8378-8384 Oct 7 2004

Gutsev, GL, Mochena, MD, Jena, P, et al.Periodic table of 3d-metal dimers and their ionsJ Chem Phys, 121 (14): 6785-6797 Oct 8 2004

Bissett, KM, Gilbert, TMPericyclic reactions between iminoboranes RB NR ' and alkynes: 4+2 vs 2+2 transitionstatesOrganometallics, 23 (21): 5048-5053 Oct 11 2004

Dhumal, NR, Gejji, SPTheoretical investigations of the C-H...N interactions and molecular electrostaticpotentials: aza derivatives of cubaneChem Phys Lett, 397 (1-3): 185-193 Oct 11 2004

Ignatov, SK, Rees, NH, Tyrrell, BR, et al.Nonclassical titanocene silyl hydridesChem-Eur J, 10 (20): 4991-4999 Oct 11 2004

Kwon, O, Choo, J, Kim, S, et al.Molecular structures of 2,3-diaza-1,3-butadiene and 2,3-diphospha-1,3-butadiene: abinitio and DFT calculationsTheochem-J Mol Struct, 685 (1-3): 185-189 Oct 11 2004

Pakiari, AH, Jamshidi, ZIntra-molecular dihydrogen bond in the amino acidTheochem-J Mol Struct, 685 (1-3): 155-161 Oct 11 2004

Parveen, Singh, H, Singh, TV, et al.5-hydroxycyclooctanone-hemiacetal rearrangement: ab initio mechanistic studyTheochem-J Mol Struct, 685 (1-3): 139-145 Oct 11 2004

Tanaka, N, Nishikiori, H, Fujii, T, et al.Ab initio study on the (O-2-HCl)(+) complexChem Phys Lett, 397 (1-3): 62-66 Oct 11 2004

Kwon, KD, Kubicki, JDMolecular orbital theory study on surface complex structures of phosphates to ironhydroxides: Calculation of vibrational frequencies and adsorption energiesLangmuir, 20 (21): 9249-9254 Oct 12 2004

Tsipis, CA, Karagiannis, EE, Kladou, PF, et al.Aromatic gold and silver 'rings': Hydrosilver(I) and hydrogold(I) analogues ofaromatic hydrocarbonsJ Am Chem Soc, 126 (40): 12916-12929 Oct 13 2004

Yoshikai, N, Ammal, SC, Nakamura, EL-shaped three-center two-electron (C-C-C)(+) bonding array

J Am Chem Soc, 126 (40): 12941-12948 Oct 13 2004

Guo, DW, Sijbesma, RP, Zuilhof, Hpi-stacked quadruply hydrogen-bonded dimers: pi-stacking influences H-bondingOrg Lett, 6 (21): 3667-3670 Oct 14 2004

Kucera, J, Nachtigall, PPyrrole as a probe molecule for characterization of basic sites in ZSM-5: A combinedFTIR spectroscopy and computational studyJ Phys Chem B, 108 (41): 16012-16022 Oct 14 2004

Boughdiri, S, Hussein, K, Tangour, B, et al.Aromaticity or non aromaticity in germanazenes? Theoretical studies ongermanazenes, the N-cyano analogs and their carbodiimide isomersJ Organomet Chem, 689 (21): 3279-3286 Oct 15 2004

Martinez-Mayorga, K, Juaristi, E, Cuevas, GManifestation of stereoelectronic effects on the calculated carbon-hydrogen bondlengths and one-bond (1)J(C-H) NMR coupling constants. Relative acceptor ability ofthe carbonyl (C=O), thiocarbonyl (C=S), and methylidene (C=CH2) groups toward C-H donor bondsJ Org Chem, 69 (21): 7266-7276 Oct 15 2004

Pena-Gallego, A, Rodriguez-Otero, J, Cabaleiro-Lago, EMA DFT study of the Boulton-Katritzky rearrangement of (5R)-4-nitrosobenz c isoxazoleand its anion: Pseudopericyclic reactions with aromatic transition statesJ Org Chem, 69 (21): 7013-7017 Oct 15 2004

Filatov, M, Cremer, DRevision of the dissociation energies of mercury chalcogendies - Unusual types ofmercury bondingChemPhysChem, 5 (10): 1547-1557 Oct 18 2004

Wang, GC, Ling, J, Morikawa, Y, et al.Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfacesSurf Sci, 570 (3): 205-217 Oct 20 2004

Chen, XH, Syrstad, EA, Nguyen, MT, et al.Distonic isomers and tautomers of the adenine cation radical in the gas phase andaqueous solutionJ Phys Chem A, 108 (42): 9283-9293 Oct 21 2004

Feng, Y, Liu, L, Zhao, SW, et al.Origin of conformational restriction in complexes of formyl compounds with boronlewis acids and their related systemsJ Phys Chem A, 108 (42): 9196-9204 Oct 21 2004

Fernandez, AI, Midey, AJ, Miller, TM, et al.Reaction kinetics of PO2Cl-, PO2Cl2-, POCl2-, and POCl3- with O-2 and O-3 from163 to 400 KJ Phys Chem A, 108 (42): 9120-9125 Oct 21 2004

Jacquemin, DFirst hyperpolarizability of polyaminoborane and polyiminoborane oligomersJ Phys Chem A, 108 (42): 9260-9266 Oct 21 2004

Bruce, KDV, Rocha, WRStructure and nature of the metal-ligand interactions in mimed iron(II)phosphametallocenesOrganometallics, 23 (22): 5308-5313 Oct 25 2004

Hampe, D, Gunther, W, Gorls, H, et al.Metal 4-alkylidene-4H-pyridin-1-ides and 2H-imidazol-4-ones from novel highly N-(pyridin-4-yl)methyl-substituted azomethinesEur J Org Chem, (21): 4357-4372 Oct 25 2004

Izadyar, M, Gholami, MR, Haghgu, MDFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis inthe gas phaseTheochem-J Mol Struct, 686 (1-3): 37-42 Oct 25 2004

Leyssens, T, Peeters, DTheoretical study of the influence of phosphorus containing substituents on organicmoleculesTheochem-J Mol Struct, 686 (1-3): 71-82 Oct 25 2004

Pan, QJ, Zhang, HXAb initio study on luminescent properties and aurophilic attraction of Au-2(dpm)(i-mnt)and its related Au(I) complexes (dpm = bis(disphosphino-methane and i-mnt = i-malonitriledithiolate)Organometallics, 23 (22): 5198-5209 Oct 25 2004

Pichierri, FSubstitution effects on the frontier orbitals of 3,4,9,10-perylene bis(dicarboximide). Acomputational quantum chemistry study with insights into the electronic properties oforganic semiconductorsTheochem-J Mol Struct, 686 (1-3): 57-63 Oct 25 2004

Song, JH, Kim, J, Seo, G, et al.Ab initio study on the structures, energies, and vibrational frequencies of acetonecomplexes with metal monocations and dicationsTheochem-J Mol Struct, 686 (1-3): 147-151 Oct 25 2004

Song, KS, Liu, L, Guo, QXEffects of geminal disubstitution on C-H and N-H bond dissociation energiesTetrahedron, 60 (44): 9909-9923 Oct 25 2004

Zhu, HJ, Ren, Y, Ren, JA theoretical study of the ion pair S(N)2 reaction between lithium isocyanates withmethyl fluoride with inversion and retention mechanismTheochem-J Mol Struct, 686 (1-3): 65-70 Oct 25 2004

Henn, J, Ilge, D, Leusser, D, et al.On the accuracy of theoretically and experimentally determined electron densities ofpolar bondsJ Phys Chem A, 108 (43): 9442-9452 Oct 28 2004

Liu, T, Zhu, WL, Gu, JD, et al.Additivity of cation-pi interactions: An ab initio computational study on pi-cation-pisandwich complexesJ Phys Chem A, 108 (43): 9400-9405 Oct 28 2004

Mori, S, Shindo, MHyperconjugative effects in the stereoselective ring-opening reactions of oxetenoxidesOrg Lett, 6 (22): 3945-3948 Oct 28 2004

Zottola, MA, Klein, RARe-examination of the solvolysis of acyl chlorides. Rethinking the role of both carbonyland chlorideJ Phys Chem A, 108 (43): 9328-9330 Oct 28 2004

Cimino, P, Gomez-Paloma, L, Barone, VRegioselectivity and nucleophilic control in the cyclopropane ring opening ofduocarmycin SA derivatives under neutral and acid conditions: A quantum mechanicalstudy in the gas phase and in solutionJ Org Chem, 69 (22): 7414-7422 Oct 29 2004

Ohwada, T, Hirao, H, Ogawa, ATheoretical analysis of Lewis basicity based on local electron-donating ability. Originof basic strength of cyclic aminesJ Org Chem, 69 (22): 7486-7494 Oct 29 2004

Zienkiewicz, J, Kaszynski, P, Young, VGExperimental and theoretical studies of fused-ring persistent 1,2,4 thiadiazinyl radicalsJ Org Chem, 69 (22): 7525-7536 Oct 29 2004

Alireza, A, Zare, KDoes type of phosphine affect rotational barrier of vinylidene in the complexes OsHCl(C = CH2)(L)(2) (L = phosphine)?Inorg Chem Commun, 7 (9): 999-1002 Sep 2004

Binev, YI, Georgieva, MK, Daskalova, LISpectrochemical, ab initio and density functional studies on the conversion of 2-hydroxybenzonitrile (o-cyanophenol) into the oxyanionSpectroc Acta Pt A-Molec Biomolec Spectr, 60 (11): 2601-2610 Sep 2004

Corral, I, Mo, O, Yanez, MThe importance of nonconventional structures in the binding of Ni+ to ethynylsilanesand ethynylgermanesTheor Chem Acc, 112 (4): 298-304 Sep 2004

Fukushima, K, Iwahashi, HNatural bond orbital analysis of pericyclic and pseudopericyclic 1,5-electrocyclizationsof conjugated nitrileiminesBull Chem Soc Jpn, 77 (9): 1671-1679 Sep 2004

Ivashin, NV, Parkhots, OPFrequencies of the NH vibrations and macrocycle structure of sterically distortedporphyrinsOpt Spectrosc, 97 (3): 357-368 Sep 2004

Izadyar, M, Jahangir, AH, Gholami, MRDFT calculations on retro-ene reactions - Part 1: allyl n-butyl sulfide pyrolysis in thegas phaseJ Chem Res-S, (9): 585-588 Sep 2004

Marquis, E, Graton, J, Berthelot, M, et al.Hydrogen body of arylamines - Competition with pi and N sitesCan J Chem-Rev Can Chim, 82 (9): 1413-1422 Sep 2004

Meija, J, Beck, TL, Caruso, JAInterpretation of alkyl diselenide and selenosulfenate mass spectraJ Am Soc Mass Spectrom, 15 (9): 1325-1332 Sep 2004

Noguera, M, Sodupe, M, Bertran, JEffects of protonation on proton-transfer processes in guanine-cytosine Watson-Crickbase pairsTheor Chem Acc, 112 (4): 318-326 Sep 2004

Popelier, PLA, Devereux, M, Rafat, MThe quantum topological electrostatic potential as a probe for functional grouptransferabilityActa Crystallogr Sect A, 60 427-433 Sep 2004

Rayat, S, Wu, ZY, Glaser, RNitrosative guanine deamination: Ab initio study of deglycation of N-protonated 5-cyanoimino-4-oxomethylene-4,5-dihydroimidazoles

Chem Res Toxicol, 17 (9): 1157-1169 Sep 2004

Gil, A, Sodupe, M, Bertran, JUnusual hydrogen bonds in AH(3)-H3O (+.) radical cations (A = C, Si, Ge, Sn and Pb)- Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of H(2)AOH(2) (+.)-H-2 complexesChem Phys Lett, 395 (1-3): 27-32 Sep 1 2004

Wu, ZY, Glaser, RAb initio study of the S(N)1Ar and S(N)2Ar reactions of benzenediazonium ion withwater. on the conception of "unimolecular dediazoniation" in solvolysis reactionsJ Am Chem Soc, 126 (34): 10632-10639 Sep 1 2004

Hemelsoet, K, Van Speybroeck, V, Marin, GB, et al.Reactivity indices for radical reactions involving polyaromaticsJ Phys Chem A, 108 (35): 7281-7290 Sep 2 2004

Renault, E, Le Questel, JYSelenoxides are better hydrogen-bond acceptors than sulfoxides: a crystallographicdatabase and theoretical investigationJ Phys Chem A, 108 (35): 7232-7240 Sep 2 2004

Rios-Escudero, A, Costamagna, J, Cardenas-Jiron, GIFukui indexes applied to the reduced and nonreduced species of the nickel(II)tetraazadinaphtho 14 annuiene complex and its protonated derivativeJ Phys Chem A, 108 (35): 7253-7260 Sep 2 2004

Romano, RM, Della Vedova, CO, Downs, AJMatrix photochemistry of the chlorocarbonyl sulfenyl compounds CIC(O)SY, withY=Clor CH3J Phys Chem A, 108 (35): 7179-7187 Sep 2 2004

Watson, RT, Gore, VK, Chandupatla, KR, et al.Synthesis of (-)-(R)-pyrrolam A and studies on its stability: A caveat on computationalmethodsJ Org Chem, 69 (18): 6105-6114 Sep 3 2004

Faza, AN, Lopez, CS, Alvarez, R, et al.Theoretical study of the electrocyclic ring closure of hydroxypentadienyl cationsChem-Eur J, 10 (17): 4324-4333 Sep 6 2004

Fleischer, H, Schollmeyer, DSynthesis of and structural studies on lead(II) cysteamin complexesInorg Chem, 43 (18): 5529-5536 Sep 6 2004

Steudel, R, Steudel, YThe thermal decomposition of S2O forming SO2, S-3, S-4 and S5O - An ab initio MO

studyEur J Inorg Chem, (17): 3513-3521 Sep 6 2004

Gagliardi, L, Lindh, R, Karlstrom, GLocal properties of quantum chemical systems: The LoProp approachJ Chem Phys, 121 (10): 4494-4500 Sep 8 2004

Miao, Q, Cao, Q, Bi, SPDensity functional theory study on the bridge structure in dimeric aluminum(III) watercomplexesJ Chem Phys, 121 (10): 4650-4656 Sep 8 2004

Davidova, M, Nachtigallova, D, Nachtigall, P, et al.Nature of the Cu+-NO bond in the gas phase and at different types of Cu+ sites inzeolite catalystsJ Phys Chem B, 108 (36): 13674-13682 Sep 9 2004

Panek, J, Stare, J, Hadzi, DFrom the isolated molecule to oligomers and the crystal: A static density functionaltheory and Car-Parrinello molecular dynamics study of geometry and potentialfunction modifications of the short intramolecular hydrogen bond in picolinic acid N-oxideJ Phys Chem A, 108 (36): 7417-7423 Sep 9 2004

Tejero, I, Eriksson, LA, Gonzalez-Lafont, A, et al.Hydrogen abstraction by soybean lipoxygenase-1. Density functional theory study onactive site models in terms of Gibbs free energiesJ Phys Chem B, 108 (36): 13831-13838 Sep 9 2004

Allouti, F, Alikhani, METheoretical study of the oxidative reaction between AlH2 and H2O2: a remarkableneutral tetravalent aluminium structureTheochem-J Mol Struct, 683 (1-3): 89-96 Sep 10 2004

Burda, JV, Pavelka, M, Simanek, MTheoretical model of copper Cu(I)/Cu(II) hydration. DFT and ab initio quantumchemical studyTheochem-J Mol Struct, 683 (1-3): 183-193 Sep 10 2004

Chipimpi, B, Dillen, JLarge effect of inter-molecular interactions on the molecular geometry of Me2GeCl2Theochem-J Mol Struct, 683 (1-3): 215-219 Sep 10 2004

Solimannejad, M, Pejov, LAnalysis of torsional barrier height of dithioglyoxalTheochem-J Mol Struct, 683 (1-3): 171-174 Sep 10 2004

Taddei, F, Kleinpeter, EThe anomeric effect in substituted cyclohexanes. I. The role of hyperconjugativeinteractions and steric effect in monosubstituted cyclohexanesTheochem-J Mol Struct, 683 (1-3): 29-41 Sep 10 2004

Zhao, HT, Li, XF, Ran, XR, et al.Theoretical study of reaction mechanism and regioselectivity of spiro-isoxazolinederivatives synthesized by intermolecular 1,3-dipolar cycloadditionTheochem-J Mol Struct, 683 (1-3): 207-213 Sep 10 2004

Pontes, RM, Fiorin, BC, Basso, EAUnderstanding the conformational behavior of alpha-haloacetaldehydes: orbitalinteractions versus steric repulsionChem Phys Lett, 395 (4-6): 205-209 Sep 11 2004

Ward, BD, Orde, G, Clot, E, et al.Synthesis, reactivity, and computational studies of the cationic tungsten methyl complexW(NPh)(N2Npy)Me (+) and related compounds (N2Npy = MeC(2-C5H4N)(CH2NSiMe3)(2))Organometallics, 23 (19): 4444-4461 Sep 13 2004

Balaj, OP, Siu, CK, Balteanu, L, et al.Base-catalyzed hydrogen/deuterium exchange between water and acetonitrile inanionic water clustersJ Phys Chem A, 108 (37): 7506-7512 Sep 16 2004

Fabian, WAF, Antonov, L, Nedeltcheva, D, et al.Tautomerism in hydroxynaphthaldehyde anils and azo analogues: a combinedexperimental and computational studyJ Phys Chem A, 108 (37): 7603-7612 Sep 16 2004

Sayin, H, McKee, MLComputational study of the reactions between XO (X = Cl, Br, I) and dimethyl sulfideJ Phys Chem A, 108 (37): 7613-7620 Sep 16 2004

Saharay, M, Balasubramanian, SEnhanced molecular multipole moments and solvent structure in supercritical carbondioxideChemPhysChem, 5 (9): 1442-1445 Sep 20 2004

Filatov, M, Cremer, DRelativistically corrected hyperfine structure constants calculated with the regularapproximation applied to correlation corrected ab initio theoryJ Chem Phys, 121 (12): 5618-5622 Sep 22 2004

Iron, MA, Lucassen, ACB, Cohen, H, et al.A computational foray into the formation and reactivity of metallabenzenes

J Am Chem Soc, 126 (37): 11699-11710 Sep 22 2004

McDowell, SACA computational study of the dihydrogen bonded complexes HBeH center dot center dotcenter dot HArF and HBeH center dot center dot center dot HKrFJ Chem Phys, 121 (12): 5728-5732 Sep 22 2004

Cavallo, L, Moore, MH, Corrie, JET, et al.Quantum mechanics calculations on rhodamine dyes require inclusion of solvent waterfor accurate representation of the structureJ Phys Chem A, 108 (38): 7744-7751 Sep 23 2004

Chen, ZZ, Li, YM, Wang, HY, et al.Theoretical study on the rearrangement of beta-OH and gamma-OH in ESI massspectrometry by N-phosphorylationJ Phys Chem A, 108 (38): 7686-7690 Sep 23 2004

Tormena, CF, Rittner, R, Contreras, RH, et al.Anomeric effect on geminal and vicinal J(HH) NMR coupling constantsJ Phys Chem A, 108 (38): 7762-7768 Sep 23 2004

Ebrahimi, A, Roohi, H, Habibi, SMThe characterization of stationary points in the potential energy surface ofdifluoromethane dimerTheochem-J Mol Struct, 684 (1-3): 87-93 Sep 27 2004

Hratchian, HP, Chowdhury, SK, Gutierrez-Garcia, VM, et al.Combined experimental and computational investigation of the mechanism of nickel-catalyzed three-component addition processesOrganometallics, 23 (20): 4636-4646 Sep 27 2004

Soriano, E, Cerdan, S, Ballesteros, PComputational determination of pK(a) values. A comparison of different theoreticalapproaches and a novel procedureTheochem-J Mol Struct, 684 (1-3): 121-128 Sep 27 2004

Cao, ZJ, Mo, YR, Lin, MH, et al.Solvent effect on proton transfer in ammonia-hydrogen halide complexes: Comparisonof cluster, continuum and combined discrete-continuum modelsActa Chim Sin, 62 (18): 1683-1688 Sep 28 2004

Machura, BElectronic structure and UV-Vis spectroscopy of Re(NO)Br-3(PPh3)(2) and Re(NO)Br-3(OPPh3)(2) complexesPolyhedron, 23 (15): 2363-2371 Sep 30 2004

Sizova, OV, Sokolova, EP, Baranovskii, VI, et al.

Quantum-chemical study of structural and energy characteristics of benzonitrile dimersJ Struct Chem, 45 (5): 762-770 Sep-Oct 2004

Zanchini, C, Crispini, ASilylisocyanates and silylisothiocyanates: a comparative theoretical studyTheochem-J Mol Struct, 682 (1-3): 17-27 Aug 31 2004

Xu, H, Yu, ZHThe driving forces for distorting NBA-like species away from their planar geometriesTheochem-J Mol Struct, 682 (1-3): 37-46 Aug 31 2004

Singh, AK, Kumar, A, Mishra, PCHybridization displacement charges in molecules involving second and third rowatoms: correlation with polarizabilityTheochem-J Mol Struct, 682 (1-3): 201-213 Aug 31 2004

Wong, MW, Chwee, TS, Steudel, RElectrophilic attack on sulfur-sulfur bonds. 1. Protonation of various isomers of thehomoatomic sulfur molecules S-n (n=2-8)J Phys Chem A, 108 (34): 7091-7098 Aug 26 2004

Ren, Y, Chu, SYIon pair SN2 reactions at nitrogen: A high-level G2M(+) computational studyJ Phys Chem A, 108 (34): 7079-7086 Aug 26 2004

Mandado, M, Van Alsenoy, C, Mosquera, RAComparison of the AIM and Hirshfeld totals, sigma and pi charge distributions: A studyof protonation and hydride addition processesJ Phys Chem A, 108 (34): 7050-7055 Aug 26 2004

Hu, XB, Li, HR, Liang, WC, et al.Theoretical study of the proton transfer of uracil and (water)(n) (n=0-4): Waterstabilization and mutagenicity for uracilJ Phys Chem B, 108 (34): 12999-13007 Aug 26 2004

Dudev, T, Lim, COxyanion selectivity in sulfate and molybdate transport proteins: An ab initio/CDMstudyJ Am Chem Soc, 126 (33): 10296-10305 Aug 25 2004

Ikuta, S, Saitoh, T, Wakamatsu, STheoretical study on isomeric stabilities of C2H2Si and its ionization potentials andelectron affinitiesJ Chem Phys, 121 (8): 3478-3485 Aug 22 2004

Munsch, TE, Slipchenko, LV, Krylov, AI, et al.Reactivity and structure of the 5-dehydro-m-xylylene anion

J Org Chem, 69 (17): 5735-5741 Aug 20 2004

Horvath, V, Varga, Z, Kovacs, ALong-range effects in oligopeptides. A theoretical study of the beta-sheet structure ofGly(n) (n=2-10)J Phys Chem A, 108 (33): 6869-6873 Aug 19 2004

Bohn, RKA butane analogue, 3-hexyne, is eclipsedJ Phys Chem A, 108 (33): 6814-6816 Aug 19 2004

Ison, EA, Cameron, TM, Abboud, KA, et al.Synthesis, structure, and dynamics of molybdenum imido alkyne complexesOrganometallics, 23 (17): 4070-4076 Aug 16 2004

Bunte, JO, Heilmann, EK, Hein, B, et al.Cyclizations of silyl enol ether radical cations - The cause of the stereoselectivityEur J Org Chem, (16): 3535-3550 Aug 13 2004

Zhang, Y, Oldfield, EOn the Mossbauer spectra of isopenicillin N synthase and a model {FeNO}(7) (S=3/2)systemJ Am Chem Soc, 126 (31): 9494-9495 Aug 11 2004

Tuttle, T, Grafenstein, J, Cremer, DAnalysis of the NMR through-space coupling mechanism between F-19 atomsChem Phys Lett, 394 (1-3): 5-13 Aug 11 2004

Michelini, MDC, Russo, N, Sicilia, EDensity functional study of ammonia activation by late first-row transition metalcationsInorg Chem, 43 (16): 4944-4952 Aug 9 2004

Ding, XL, Li, ZY, Yang, JL, et al.Theoretical study of nitric oxide adsorption on Au clustersJ Chem Phys, 121 (6): 2558-2562 Aug 8 2004

Clark, AE, Sonnenberg, JL, Hay, PJ, et al.Density and wave function analysis of actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us?J Chem Phys, 121 (6): 2563-2570 Aug 8 2004

Roux, MV, Temprado, M, Jimenez, P, et al.Thermochemistry of 1,3-dithiacyclohexane 1-oxide (1,3-dithiane sulfoxide):Calorimetric and computational studyJ Org Chem, 69 (16): 5454-5459 Aug 6 2004

Jutzi, P, Mix, A, Rummel, B, et al.The (Me5C5)Si+ cation: A stable derivative of HSi+Science, 305 (5685): 849-851 Aug 6 2004

Aragoni, MC, Arca, M, Demartin, F, et al.A theoretical investigation of the donor ability of M(R,R ' timdt)(2) dithiolenecomplexes towards molecular diiodine (M = Ni, Pd, Pt; R,R' timdt = formallymonoreduced disubstituted imidazolidine-2,4,5-trithione)Eur J Inorg Chem, (15): 3099-3109 Aug 6 2004

Aguado, JE, Calhorda, MJ, Costa, PJ, et al.Synthesis and theoretical studies of a double helical complex with the ligand 4 ',4 '''-Bis(ferrocenyl)-2,2 ': 6 ',2 ''': 6 ''',2 ''''-quinquepyridineEur J Inorg Chem, (15): 3038-3047 Aug 6 2004

Znamenskiy, VS, Green, METopological changes of hydrogen bonding of water with acetic acid: AIM and NBOstudiesJ Phys Chem A, 108 (31): 6543-6553 Aug 5 2004

Szymczak, JJ, Giju, KT, Roszak, S, et al.The Li+ cation - The descendant of H+ or an ancestor of Na+? The properties ofLi+Arn (n=1-6) clustersJ Phys Chem A, 108 (31): 6570-6574 Aug 5 2004

Filipiak, P, Hug, GL, Carmichael, I, et al.Lifetimes and modes of decay of sulfur-centered radical zwitterions containingcarboxylate and phenyl groupsJ Phys Chem A, 108 (31): 6503-6512 Aug 5 2004

Szczepanski, J, Wang, HY, Vala, MReaction of the C-3 carbon cluster with benzeneChem Phys, 303 (1-3): 165-177 Aug 2 2004

Yockel, S, Seals, JJ, Wilson, AKAn ab initio study of the noble gas compound HKrClChem Phys Lett, 393 (4-6): 448-452 Aug 1 2004

Handzlik, JMetathesis activity of monomeric Mo-methylidene centres on (100) and (100)C surfacesof gamma-Al2O3 - a comparative DFT studySurf Sci, 562 (1-3): 101-112 Aug 1 2004

Dhumal, NR, Gejji, SPRed versus blue shifts in trimethylammoiumhexafluorosilicateChem Phys Lett, 393 (4-6): 355-360 Aug 1 2004

Sauer, SPA, Krivdin, LBNon-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 8- MonocycloalkanesMagn Reson Chem, 42 (8): 671-686 Aug 2004

Salpin, JY, Tortajada, JGas-phase acidity of D-glucose. A density functional theory studyJ Mass Spectrom, 39 (8): 930-941 Aug 2004

Oh, HK, Lee, JM, Lee, HW, et al.Kinetics and mechanism of the pyridinolysis of aryl dithiobenzoates in acetonitrileInt J Chem Kinet, 36 (8): 434-440 Aug 2004

Liu, DF, Wyttenbach, T, Bowers, MTHydration of protonated primary amines: effects of intermolecular and intramolecularhydrogen bondsInt J Mass Spectrom, 236 (1-3): 81-90 Aug 2004

Li, BZAb initio study on the interaction between formaldehyde and formamideChin J Chem Phys, 17 (4): 433-436 Aug 2004

Kleinpeter, E, Seidl, PRThe gamma- and the delta-effects in C-13 NMR spectroscopy in terms of nuclearchemical shielding (NCS) analysisJ Phys Org Chem, 17 (8): 680-685 Aug 2004

Hu, HM, Li, Y, Li, JQ, et al.Chemisorption of OCN on Cu(100) surface: a density functional studyJ Solid State Chem, 177 (8): 2763-2771 Aug 2004

Dimitrova, M, Ilieva, S, Galabov, BReactivity descriptors for the hydrogen bonding ability of pyridine basesSAR QSAR Environ Res, 15 (4): 311-319 Aug 2004

Castellano, RKProgress toward understanding the nature and function of C-H center dot center dotcenter dot O interactionsCurr Org Chem, 8 (10): 845-865 Jul 2004

Feng, HS, Bian, J, Li, LMA method for constructing the reasonable and most contracted localized orbitals withless computational effortsChem J Chin Univ-Chin, 25 (7): 1291-1297 Jul 2004

Ghiasi, R, Monajjem, M, Asadian, F, et al.Theoretical investigation of the interaction of uracil and mono hydrated uracil - water

complexes with alkali metalsJ Chem Res-S, (7): 445-449 Jul 2004

Ivanov, SP, Khursan, SLThe relative stability of the keto-enol 5-hydroxy-6-methyluracil tautomers: Ab initiocalculationsRuss J Phys Chem, 78 (7): 1119-1124 Jul 2004

Maiereanu, C, Toupet, L, Condamine, E, et al.A complex problem of diastereoisomerism: Synthesis and stereochemistry of 1,4-bis-{r-1-aza-c-5-ethyl-3,7-dioxabicyclo 3.3.0 octane-c-2-yl}-benzeneRev Roum Chim, 49 (7): 595-602 Jul 2004

Pinzaru, SC, Leopold, N, Pavel, I, et al.Raman, SERS and theoretical studies of papaverine hydrochloride and its neutralspeciesSpectroc Acta Pt A-Molec Biomolec Spectr, 60 (8-9): 2021-2028 Jul 2004

Tan, SS, Chen, TP, Ang, CH, et al.Atomic Modeling of nitrogen neighboring effect on negative bias temperatureinstability of pMOSFETsIEEE Electron Device Lett, 25 (7): 504-506 Jul 2004

Dmitrenko, O, Reischl, W, Bach, RD, et al.TD-DFT computational insight into the origin of wavelength-dependent E/Zphotoisomerization of urocanic acidJ Phys Chem A, 108 (26): 5662-5669 Jul 1 2004

Takahashi, M, Sakamoto, KTwo geminal delocalizations affect the structural preference of disilyne and itsderivativesJ Phys Chem A, 108 (26): 5710-5714 Jul 1 2004

Topol, IA, Cachau, RE, Nemukhin, AV, et al.Quantum chemical modeling of the GTP hydrolysis by the RAS-GAP protein complexBBA-Proteins Proteomics, 1700 (1): 125-136 Jul 1 2004

Wells, DH, Delgass, WN, Thomson, KTFormation of hydrogen peroxide from H-2 and O-2 over a neutral gold trimer: a DFTstudyJ Catal, 225 (1): 69-77 Jul 1 2004

Zou, JW, Yu, CHDyotropic rearrangements of dihalogenated hydrocarbons: A density functional theorystudyJ Phys Chem A, 108 (26): 5649-5654 Jul 1 2004

Ikuta, S, Wakamatsu, SAn ab initio MO study on structures and energetics of CH2Si2, CH2Si2+, and CH2Si2Theochem-J Mol Struct, 680 (1-3): 181-189 Jul 5 2004

Koch, R, Bruhn, T, Weidenbruch, MTheoretical group 14 chemistry. Part 2. Si4R6: a theoretical approachTheochem-J Mol Struct, 680 (1-3): 91-97 Jul 5 2004

Linares, M, Pellegatti, A, Roussel, CTheoretical study of the intramolecular CH/pi interaction effect on rotation energybarriers in 1-pentene, 2,2 '-diisopropyl biphenyl and some amino and nitro derivativesTheochem-J Mol Struct, 680 (1-3): 169-180 Jul 5 2004

Malar, EJPCan the cyclo-P-5 ligand introduce basicity at the transition metal center inmetallocenes? A hybrid density functional study on the cyclo-P-5 analogues ofmetallocenes of Fe, Ru and OsEur J Inorg Chem, (13): 2723-2732 Jul 5 2004

Schweiger, S, Hartke, B, Rauhut, GAnalysis and dynamics of unusual double proton transfer reactions based on thereaction path HamiltonianPhys Chem Chem Phys, 6 (13): 3341-3349 Jul 7 2004

Zeizinger, M, Burda, JV, Leszczynski, JThe influence of a sugar-phosphate backbone on the cisplatin-bridged BpB ' models ofDNA purine bases. Quantum chemical calculations of Pt(II) bonding characteristicsPhys Chem Chem Phys, 6 (13): 3585-3590 Jul 7 2004

Klein, RA, Mennuci, B, Tomasi, JAb initio calculations of O-17 NMR-chemical shifts for water. The limits of PCM theoryand the role of hydrogen-bond geometry and cooperativityJ Phys Chem A, 108 (27): 5851-5863 Jul 8 2004

McDowell, SACA computational study of the linear and nonlinear complexes of FArCC center dotcenter dot center dot N-2Mol Phys, 102 (13): 1441-1446 Jul 10 2004

Liu, CW, Haia, HC, Hung, CM, et al.New halide-centered discrete Ag-8(l) cubic clusters containing diselenophosphateligands, {Ag-8(X) Se2P(OR)(2) (6)}(PF6) (X = Cl, Br; R = Et, Pr, Or): Syntheses,structures, and DFT calculationsInorg Chem, 43 (14): 4464-4470 Jul 12 2004

Liu, CW, Hung, CM, Santra, BK, et al.A nonacoordinated bridging selenide in a tricapped trigonal prismatic geometry

identified in undecanuclear copper clusters: Syntheses, structures, and DIFTcalculationsInorg Chem, 43 (14): 4306-4314 Jul 12 2004

Trendafilova, N, Bauer, G, Mihaylov, TDFT and AIM studies of intramolecular hydrogen bonds in dicoumarolsChem Phys, 302 (1-3): 95-104 Jul 12 2004

Hu, JM, Li, Y, Li, JQ, et al.Adsorption of CN on Cu(100) surface studied by density functional theoryActa Chim Sin, 62 (13): 1185-1190 Jul 14 2004

Rogachev, A, Kuzmina, N, Nemukhin, ATheoretical modeling of the heterobimetallic complex La(pta)(3)Cu(salen) and itsprecursorsJ Alloy Compd, 374 (1-2): 335-338 Jul 14 2004

Aquino, AJA, Tunega, D, Gerzabek, MH, et al.Modeling catalytic effects of clay mineral surfaces on peptide bond formationJ Phys Chem B, 108 (28): 10120-10130 Jul 15 2004

Ariafard, ADFT studies of structural preference of coordinated ethylene in W(CO)(3)(PX3)(2)(CH2=CH2) (X=H, CH3, F, Cl, Br, and I)J Organomet Chem, 689 (14): 2275-2283 Jul 15 2004

Berski, S, Gutsev, GL, Mochena, MD, et al.Toward understanding the electron density distribution in magnetic clusters: Insightfrom the ELF and AIM analyses of ground-state Fe-4J Phys Chem A, 108 (28): 6025-6031 Jul 15 2004

Mosey, NJ, Woo, TKA quantum chemical study of the unimolecular decomposition mechanisms of zincdialkyldithiophosphate antiwear additivesJ Phys Chem A, 108 (28): 6001-6016 Jul 15 2004

Ozen, AS, Aviyente, V, De Proft, F, et al.Modeling the substituent effect on the oxidative degradation of azo dyesJ Phys Chem A, 108 (28): 5990-6000 Jul 15 2004

Henn, M, Jurkschat, K, Mansfeld, D, et al.Synthesis and structure of and DFT-studies on 1,3,5- P(O)(i-PrO)(2) (3)C6H3 and itsCHCl3 adduct: analysis of theCl(3)C-H...OP hydrogen bondJ Mol Struct, 697 (1-3): 213-220 Jul 16 2004

Auer, D, Kaupp, M, Strohmann, C"Unexpected" Si-29 NMR chemical shifts in heteroatom-substituted silyllithium

compounds: A quantum-chemical analysisOrganometallics, 23 (15): 3647-3655 Jul 19 2004

Vergeer, FW, Matousek, P, Towrie, M, et al.Low-lying excited states and primary photoproducts of Os-3(CO)(10)-(s-cis-L) (L =cyclohexa-1,3-diene, buta-1,3-diene) clusters studied by picosecond time-resolvedUV/Vis and IR spectroscopy and by density functional theoryChem-Eur J, 10 (14): 3451-3460 Jul 19 2004

Cundari, TR, Vaddadi, SCarbon-hydrogen and carbon-heteroatom bond activation using iridium(I) complexesInorg Chim Acta, 357 (10): 2863-2869 Jul 20 2004

Kiviniemi, T, Pettersson, M, Khriachtchev, L, et al.Formation of HXeO in a xenon matrix: Indirect evidence of production, trapping, andmobility of XeO (1 (1)Sigma(+)) in solid XeJ Chem Phys, 121 (4): 1839-1848 Jul 22 2004

Loncke, PG, Peslherbe, GHA theoretical investigation of the decarbonylation of methoxy(siloxy)carbeneJ Phys Chem A, 108 (29): 6206-6215 Jul 22 2004

Provasi, PF, Gomez, CA, Aucar, GAHyperconjugation: The electronic mechanism that may underlie the Karplus curve ofvicinal NMR indirect spin couplingsJ Phys Chem A, 108 (29): 6231-6238 Jul 22 2004

Anastasiadou, MD, Sigalas, MPAb initio and density functional study of four-membered platina- and pallada-cycles,(H3P)(2)M-CH2-X-CH2, X : C=O, C=NH, C=NH2+P(O)H, SO and SO2Theochem-J Mol Struct, 681 (1-3): 191-202 Jul 26 2004

Corsaro, A, Pistara, V, Rescifina, A, et al.A DFT rationalization for the observed regiochemistry in the nitrile oxide cycloadditionwith anthracene and acridineTetrahedron, 60 (31): 6443-6451 Jul 26 2004

King, RB, Chen, ZF, Schleyer, PVStructure and bonding in the omnicapped truncated tetrahedral Au-20 cluster:Analogies between gold and carbon cluster chemistryInorg Chem, 43 (15): 4564-4566 Jul 26 2004

Zhao, PS, Bei, FL, Yang, XJ, et al.Density functional theory study, crystal structure and thermal stability of a novelheterotrimer supramoleculeActa Chim Sin, 62 (14): 1265-1271 Jul 28 2004

Belyakov, AV, Khramov, AN, Naumov, VAMolecular structure and conformational preferences of chloro(dimethyldithio)phosphite, ClP(SCH3)(2), as studied by gas electron diffraction and quantum-chemicalcalculationsJ Mol Struct, 698 (1-3): 59-66 Jul 30 2004

Soto-Castro, D, Guadarrama, PMacrocyclic vs. dendrimeric effect. A DFT studyJ Comput Chem, 25 (10): 1215-1226 Jul 30 2004

Habata, Y, Yamada, SMolecular structure of the silver(I) triflate complex with N,N ',N '',N '''-tetrakis(3,5-difluorobenzyl)-1,4,8,11-tetraazacyclotetradecaneJ Incl Phenom Macrocycl Chem, 49 (1-2): 17-20 Jun 2004

Ivanov, SA, de Silva, N, Kozee, MA, et al.Synthesis and structural/theoretical (DFT) analysis of the geometrically unprecedentedAu-Pt cluster, Pt7(mu(2)-CO)8(PPh3)(4)(mu(4)-AuPPh3)(2): Structure-to-synthesisappraisal concerning its formationJ Clust Sci, 15 (2): 233-261 Jun 2004

Nemukhin, AV, Grigorenko, BL, Knyazeva, MAA simulation of the reaction between glutathion and the hydroxymethyl radical in waterby combined quantum and molecular mechanics methodsRuss J Phys Chem, 78 (6): 888-895 Jun 2004

Yang, FH, Hernandez-Maldonado, AJ, Yang, RTSelective adsorption of organosulfur compounds from transportation fuels by pi-complexationSep Sci Technol, 39 (8): 1717-1732 Jun 2004

Zrinski, I, Gadanji, G, Eckert-Maksic, MSynthesis, NMR, and computational study of 1,2-diethyl-3-(trimethylsilyl)cyclopropenylium hexachloroantimonateStruct Chem, 15 (3): 195-206 Jun 2004

Biekofsky, RR, Turjanski, AG, Estrin, DA, et al.Ab initio study of NMR N-15 chemical shift differences induced by Ca2+ binding to EF-hand proteinsBiochemistry, 43 (21): 6554-6564 Jun 1 2004

Grafenstein, J, Tuttle, T, Cremer, DDecomposition of nuclear magnetic resonance spin-spin coupling constants into activeand passive orbital contributionsJ Chem Phys, 120 (21): 9952-9968 Jun 1 2004

Hu, XB, Li, HR, Ding, JY, et al.

Mutagenic mechanism of the A-T to G-C transition induced by 5-bromouracil: An abinitio studyBiochemistry, 43 (21): 6361-6369 Jun 1 2004

Campanelli, AR, Domenicano, A, Ramondo, F, et al.Group electronegativities from benzene ring deformations: A quantum chemical studyJ Phys Chem A, 108 (22): 4940-4948 Jun 3 2004

Dillen, JA quantum mechanical investigation of the nature of the dative bond in crystalline 1-chlorosilatraneJ Phys Chem A, 108 (22): 4971-4977 Jun 3 2004

Schwartz, M, Srinivas, GN, Yeates, AT, et al.The electronic properties of polyacetylene-polymethineimine block copolymersSynth Met, 143 (2): 229-236 Jun 3 2004

Wang, XF, Andrews, LInfrared spectra and density functional calculations for three Pt-C2H2 reactionproduct isomers: PtCCH2, HPtCCH, and Pt-eta(2)(C2H2)J Phys Chem A, 108 (22): 4838-4845 Jun 3 2004

Zhao, Y, Li, S, Xu, WG, et al.Structure and stability of Be-5, Be-5(+), and Be-5(-) clustersJ Phys Chem A, 108 (22): 4887-4894 Jun 3 2004

Aragoni, MC, Arca, M, Demartin, F, et al.First ICN adduct with a selenium donor (R = Se): Is it an ionic RSeCN I-+(-) or a "T-shaped" R(I)SeCN hypervalent compound?Eur J Inorg Chem, (11): 2363-2368 Jun 7 2004

Koch, A, Mikhova, B, Kleinpeter, EAb initio MP2/GIAO/NBO study of the delta-syn-axial effect in C-13 NMR spectroscopyJ Mol Struct, 694 (1-3): 149-154 Jun 7 2004

Kolandaivel, P, Nirmala, VStudy of proper and improper hydrogen bonding using Bader's atoms in molecules(AIM) theory and NBO analysisJ Mol Struct, 694 (1-3): 33-38 Jun 7 2004

Miqueu, K, Sotiropoulos, JM, Pfister-Guillouzo, G, et al.Syntheses, structures, bonding and photoelectron spectra of "push-pull" substituted P-2,6-bis(trifluoromethyl)phenyl -sigma(2)lambda(3)-iminophosphanesEur J Inorg Chem, (11): 2289-2300 Jun 7 2004

Solheim, H, Ruud, K, Astrand, POAtomic dipole moments calculated using analytical molecular second-moment gradients

J Chem Phys, 120 (22): 10368-10378 Jun 8 2004

Fiorillo, AA, Galbraith, JMA valence bond description of coordinate covalent bondingJ Phys Chem A, 108 (23): 5126-5130 Jun 10 2004

Pan, QJ, Zhang, HXStudies on bonding property and stability of C(AuPH3)(m) (n+)(m=4-6; n=0-2)Chem J Chin Univ-Chin, 25 (6): 1096-1099 Jun 10 2004

Alikhani, ME, Barone, VHydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxyradical (H2O2-HO2): the global minimumChem Phys Lett, 391 (1-3): 134-137 Jun 11 2004

Cheng, MF, Li, CL, Li, WKA computational study of the charge-delocalized and charge-localized forms of thecroconate and rhodizonate dianionsChem Phys Lett, 391 (1-3): 157-164 Jun 11 2004

Giju, KT, Roszak, S, Gora, RW, et al.The micro-solvation of Na+: theoretical study of bonding characteristics in weaklybonded ArnNa+ (n=1-8) clustersChem Phys Lett, 391 (1-3): 112-119 Jun 11 2004

Ma, J, Ding, YH, Hattori, K, et al.Theoretical designs of singlet localized 1,3-diradicalsJ Org Chem, 69 (12): 4245-4255 Jun 11 2004

Wierzejewska, M, Saldyka, MAre hydrogen bonds to sulfur and oxygen different? Theoretical study of dimethylsulfideand dimethylether complexes with nitric acidChem Phys Lett, 391 (1-3): 143-147 Jun 11 2004

Alajarin, M, Sanchez-Andrada, P, Vidal, A, et al.A mechanistic rationale for the mode selectivity in the intramolecular Cyclization ofethylene-tethered iminoketenimines: 2+2 versus 4+2 stepwise cycloadditionsEur J Org Chem, (12): 2636-2643 Jun 14 2004

Alexandrova, AN, Boldyrev, AIArachno, nido, and closo aromatic isomers of the Li6B6H6 moleculeInorg Chem, 43 (12): 3588-3592 Jun 14 2004

Aullon, G, Hamidi, M, Lledos, A, et al.Chalcogen-chalcogen bonds in edge-sharing square-planar d(8) complexes. Are theypossible?Inorg Chem, 43 (12): 3702-3714 Jun 14 2004

Bruschi, M, Fantucci, P, De Gioia, LDensity functional theory investigation of the active site of Fe-hydrogenases. Systematicstudy of the effects of redox state and ligands hardness on structural and electronicproperties of complexes related to the 2Fe (H) subclusterInorg Chem, 43 (12): 3733-3741 Jun 14 2004

Cysewski, P, Bira, D, Bialkowski, KAn ab initio quantum chemistry study on N-glycosidic bond stabilities of hydroxylradical modified guanosine analogsTheochem-J Mol Struct, 678 (1-3): 77-81 Jun 14 2004

Darabantu, M, Maiereanu, C, Silaghi-Dumitrescu, I, et al.3,7-dioxa-1-azabicyclo 3.3.0 octanes substituted at the C-5 position - From local toglobal stereochemistryEur J Org Chem, (12): 2644-2661 Jun 14 2004

Ignatyev, IS, Partal, F, Gonzalez, JJLIntramolecular hydrogen bonding in silanediolsTheochem-J Mol Struct, 678 (1-3): 249-256 Jun 14 2004

Weinrich, S, Piotrowski, H, Vogt, M, et al.Dimeric (tris(tert-butyl)silyl)phosphanyl (tris(tert-butyl)silyl)phosphanediyl gallane: Amolecule with a Ga-P-Ga heteroallyl systemInorg Chem, 43 (12): 3756-3762 Jun 14 2004

Barroso-Flores, J, Cea-Olivares, R, Toscano, RA, et al.Synthesis of the anisobidentate compound bis(2-amino-cyclopent-1-ene-carbodithioate)diethyltin (IV). Experimental and theoretical studyJ Organomet Chem, 689 (12): 2096-2102 Jun 15 2004

Ikuta, S, Wakamatsu, SAb initio molecular orbital study of structures and energetics of Si3H2, Si3H2+, andSi3H2J Chem Phys, 120 (23): 11071-11081 Jun 15 2004

Suenobu, K, Itagaki, M, Nakamura, BReaction pathway and stereoselectivity of asymmetric synthesis of chrysanthemate withthe aratani C-1-symmetric salicylaldimine-copper catalystJ Am Chem Soc, 126 (23): 7271-7280 Jun 16 2004

Jian, FF, Zhao, PS, Yu, Q, et al.Density functional calculations, synthesis, and characterization on two novel quadruplehydrogen-bonded supramolecular complexesJ Phys Chem A, 108 (24): 5258-5267 Jun 17 2004

Karafiloglou, P, Surpateanu, G

Three-electron two-center bonding in cycloimmonium ylidesInt J Quantum Chem, 98 (5): 456-464 Jun 20 2004

Norberg, D, Larsson, PE, Dong, XC, et al.Bicyclopropylidene radical cation: A rehybridization ring opening totetramethyleneethaneInt J Quantum Chem, 98 (5): 473-483 Jun 20 2004

Fraile, JM, Garcia, JI, Herrerias, CI, et al.The role of binding constants in the efficiency of chiral catalysts immobilized byelectrostatic interactions: The case of azabis(oxazoline)Copper complexesChem-Eur J, 10 (12): 2997-3005 Jun 21 2004

Kim, CK, Lee, KA, Lee, BS, et al.NBO analyses of the back-bonding in metal-olefin complexesChem Phys Lett, 391 (4-6): 321-324 Jun 21 2004

Schenk, S, Kesselmeier, J, Anders, EHow does the exchange of one oxygen atom with sulfur affect the catalytic cycle ofcarbonic anhydrase?Chem-Eur J, 10 (12): 3091-3105 Jun 21 2004

Solimannejad, M, Azimi, G, Pejov, LThe HOO-SO3 radical complex: ab initio and density-functional studyChem Phys Lett, 391 (4-6): 201-206 Jun 21 2004

Ono, Y, Taketsugu, TTheoretical study of Ar-CoCOJ Phys Chem A, 108 (25): 5464-5467 Jun 24 2004

Kleinpeter, E, Klod, S, Rudorf, WDElectronic state of push-pull alkenes: An experimental dynamic NMR and theoreticalab initio MO studyJ Org Chem, 69 (13): 4317-4329 Jun 25 2004

Nakamura, S, Hirao, H, Ohwada, TRationale for the acidity of Meldrum's acid. Consistent relation of C-H acidities to theproperties of localized reactive orbitalJ Org Chem, 69 (13): 4309-4316 Jun 25 2004

Tian, WQ, Wang, YAMechanisms of Staudinger reactions within density functional theoryJ Org Chem, 69 (13): 4299-4308 Jun 25 2004

Tanaka, M, Aida, MAn ab initio MO study on orbital interaction and charge distribution in alkali metalaqueous solution: Li+, Na+, and K+

J Solut Chem, 33 (6-7): 887-901 Jun-Jul 2004

Fabian, J, Hartmann, H1,3,2-dioxaborines as potential components in advanced materials - A theoretical studyon electron affinityJ Phys Org Chem, 17 (5): 359-369 May 2004

Lee, K, Sung, DDTheoretical and physical aspects of stepwise mechanisms in acyl-transfer reactionsCurr Org Chem, 8 (7): 557-567 May 2004

Millov, AA, Minyaev, RM, Minkin, VIQuantum-chemical study of x <- n intermolecular coordination in FnH(4-n )X centerdot center dot center dot NH3 (X = C, Si, Ge, Ti; n = 0-4) bimolecular complexesRuss J Inorg Chem, 49 (5): 711-722 May 2004

Minkin, VIPhoto-, thermo-, solvato-, and electrochromic spiroheterocyclic compoundsChem Rev, 104 (5): 2751-2776 May 2004

Xu, KL, Wu, Y, Xie, DQ, et al.Mechanism of skeletal reorganization of 1,6-enynes catalyzed by GaCl3Chin Sci Bull, 49 (9): 883-885 May 2004

Zaidi, NA, Foreman, JP, Tzamalis, G, et al.Alkyl substituent effects on the conductivity of polyanilineAdv Funct Mater, 14 (5): 479-486 May 2004

Tanase, S, Bouwman, E, Reedijk, J, et al.Synthesis and structural studies of two new base adducts of bis(2,4-pentanedionato)cobalt(II)Eur J Inorg Chem, (9): 1963-1969 May 3 2004

Truflandier, L, Marsden, CJ, Freund, C, et al.Theoretical investigation of group 4 constrained-geometry complexes featuringphosphazene and phosphinimido armsEur J Inorg Chem, (9): 1939-1947 May 3 2004

Kocher, N, Henn, J, Gostevskii, B, et al.Si-E (E = N, O, F) bonding in a hexacoordinated silicon complex: New facts fromexperimental and theoretical charge density studiesJ Am Chem Soc, 126 (17): 5563-5568 May 5 2004

Mercier, HPA, Moran, MD, Schrobilgen, GJ, et al.The syntheses of carbocations by use of the noble-gas oxidant, XeOTeF5 Sb(OTeF5)(6) : The syntheses and characterization of the CX3+ (X = Cl, Br, OTeF5) and CBr(OTeF5)(2)(+) cations and theoretical studies of CX3+ and BX3 (X = F, Cl, Br, I,

OTeF5)J Am Chem Soc, 126 (17): 5533-5548 May 5 2004

Pei, KM, Li, HYStructure and property of the furan dimer (C4H4O)(2): a theoretical studyJ Mol Struct, 693 (1-3): 141-144 May 5 2004

Reddy, VP, Sinn, E, Olah, GA, et al.Theoretical investigation of superelectrophilic fluorooxonium dications FOH32+ andF2OH22+: Comparison with parent H4O2+ dicationJ Phys Chem A, 108 (18): 4036-4039 May 6 2004

Buemi, GBasis set effects on the energy of intramolecular O-H center dot center dot center dothalogen hydrogen bridges in ortho-halophenols and 2,4-dihalo-malonaldehydeChem Phys, 300 (1-3): 107-117 May 10 2004

Cadierno, V, Diez, J, Garcia-Alvarez, J, et al.Bis(iminophosphorano)methane derivatives as precursors of unusual rutheniumcarbene complexes: A synthetic and DFT studyOrganometallics, 23 (10): 2421-2433 May 10 2004

Cohen, R, Milstein, D, Martin, JMLMechanism of the methylene transfer reaction. C-C activation and reductiveelimination in one system. A DFT studyOrganometallics, 23 (10): 2336-2342 May 10 2004

Cohen, R, Weitz, E, Martin, JML, et al.Arene hapticity in (C6H6)Cr(CO)(n) (n=1-5) complexes: A DFT study of singlet andtriplet energy surfacesOrganometallics, 23 (10): 2315-2325 May 10 2004

Georgieva, I, Mihaylov, T, Bauer, G, et al.Effect of the nature of mendiaxon(-)-X+ interactions (X+ = Na+, Cu+, H+) and thehydrogen bonding on the v(C=O) behavior: theoretical and spectroscopic studyChem Phys, 300 (1-3): 119-131 May 10 2004

Kohn, U, Gunther, W, Gorls, H, et al.Preparation of chiral thioureas, ureas and guanidines from (S)-2-(N,N-dialkylaminomethyl)pyrrolidinesTetrahedron: Asymmetry, 15 (9): 1419-1426 May 10 2004

Saldyka, M, Mielke, ZThe interaction of formohydroxamic acid with carbon monoxide: FTIR matrix isolationand quantum chemistry studiesChem Phys, 300 (1-3): 209-216 May 10 2004

Karafiloglou, P, Panos, COrder of Coulomb and Fermi pairs: application in a pi-systemChem Phys Lett, 389 (4-6): 400-404 May 11 2004

Yerushalmi, R, Scherz, A, Baldridge, KKDirect experimental evaluation of charge scheme performance by a molecular charge-meterJ Am Chem Soc, 126 (18): 5897-5905 May 12 2004

Li, QS, Gong, LFNovel pyramidal MB7 (M = Li, Na, K, Rb, or Cs) species: Structure and aromaticityJ Phys Chem A, 108 (19): 4322-4325 May 13 2004

Cieplak, AS, Surmeli, NBSingle-site mutation and secondary structure stability: An isodesmic reaction approach.The case of unnatural amino acid mutagenesis Ala -> LacJ Org Chem, 69 (10): 3250-3261 May 14 2004

Guo, YR, Qing-Jiang, P, Wei, YD, et al.Theoretical studies on the electronic and spectroscopic properties of Keggin-structurepolyoxometalates alpha/beta- XM12O40 (n-) (X = Si, P; M = Mo, W)Theochem-J Mol Struct, 676 (1-3): 55-64 May 14 2004

Li, WZ, Huang, MBTheoretical study of fluorinated benzene cationsActa Chim Sin, 62 (9): 883-887 May 14 2004

Matsubara, TDensity functional study of the electronic structure of the new type of ion clusters X(O-2)(2) and X(NO)(2) (X = H-, H+, Li+, Na+, K+, Be2+, Mg2+, Ca2+) with the cyclicformTheochem-J Mol Struct, 676 (1-3): 177-184 May 14 2004

Mo, YR, Jiao, HJ, Schleyer, PVHyperconjugation effect in substituted methyl boranes: An orbital deletion procedureanalysisJ Org Chem, 69 (10): 3493-3499 May 14 2004

McDowell, SACAre insertion compounds of CH2CHF and the rare gases stable? A computational studyJ Chem Phys, 120 (19): 9077-9079 May 15 2004

Singh, A, Chandra, M, Sahay, AN, et al.Arene ruthenium complexes incorporating immine/azine hybrid-chelating N-N ' donorligands: synthetic, spectral, structural aspects and DFT studiesJ Organomet Chem, 689 (10): 1821-1834 May 15 2004

Zhai, HJ, Wang, LS, Jena, P, et al.Competition between linear and cyclic structures in monochromium carbide clustersCrCn- and CrCn (n=2-8): A photoelectron spectroscopy and density functional studyJ Chem Phys, 120 (19): 8996-9008 May 15 2004

Deubel, DV, Muniz, KRoad maps for nitrogen-transfer catalysis: The challenge of the osmium(VIII)-catalyzeddiaminationChem-Eur J, 10 (10): 2475-2486 May 17 2004

Grafenstein, J, Kraka, E, Cremer, DInvestigation of the pi character of a C-C bond with the help of the diamagnetic andparamagnetic spin-orbit term of the NMR spin-spin coupling constantJ Phys Chem A, 108 (20): 4520-4535 May 20 2004

Riccardi, D, Li, GH, Cui, QImportance of van der Waals interactions in QM/MM SimulationsJ Phys Chem B, 108 (20): 6467-6478 May 20 2004

Robinson, TW, Kjaergaard, HG, Ishiuchi, SI, et al.Vibrational overtone spectroscopy of jet-cooled aminophenols as a probe for rotationalisomersJ Phys Chem A, 108 (20): 4420-4427 May 20 2004

Benzi, C, Cossi, M, Barone, VAccurate and effective calculation of amide proton magnetic shieldings in a calciumbinding peptidePhys Chem Chem Phys, 6 (10): 2557-2562 May 21 2004

Pichierri, FDensity functional study of cucurbituril and its sulfur analogueChem Phys Lett, 390 (1-3): 214-219 May 21 2004

Seurre, N, Sepiol, J, Le Barbu-Debus, K, et al.The role of chirality in the competition between inter and intramolecular hydrogenbonds: jet-cooled van der Waals complexes of (+/-)2-naphthyl-1-ethanol with (+/-)1-amino-2-propanol and (+/-)2-amino-1-butanolPhys Chem Chem Phys, 6 (10): 2867-2877 May 21 2004

Ding, XL, Li, ZY, Yang, JL, et al.Adsorption energies of molecular oxygen on Au clustersJ Chem Phys, 120 (20): 9594-9600 May 22 2004

Arno, M, Zaragoza, RJ, Domingo, LRThe nucleophilic addition of nitrones to carbonyl compounds: insights on the nature ofthe mechanism of the L-proline induced asymmetric reaction from a DFT analysisTetrahedron: Asymmetry, 15 (10): 1541-1549 May 24 2004

Bharatam, PV, Amita, Senthilkumar, PTheoretical investigations on R(O)(n)S-NO (n=0,1,2) systemsTetrahedron, 60 (22): 4801-4805 May 24 2004

Yamanaka, M, Kato, S, Nakamura, EMechanism and regioselectivity of reductive elimination of pi-allylcopper (III)intermediatesJ Am Chem Soc, 126 (20): 6287-6293 May 26 2004

Alabugin, IV, Manoharan, M, Weinhold, FABlue-shifted and red-shifted hydrogen bonds in hypervalent rare-gas FRg-H center dotcenter dot center dot Y sandwichesJ Phys Chem A, 108 (21): 4720-4730 May 27 2004

Dakkouri, M, Typke, V, Schauwecker, TMolecular structure and pseudorotation of 1,1-dichlorocyclopentane as determined bygas-phase electron diffraction and ab initio calculations: A large amplitude treatmentJ Phys Chem A, 108 (21): 4658-4673 May 27 2004

Loncke, PG, Peslherbe, GHMechanisms of intramolecular rearrangements of cyclic siloxycarbenesJ Phys Chem A, 108 (21): 4694-4706 May 27 2004

Vendrell, O, Moreno, M, Lluch, JM, et al.Molecular dynamics of excited state intramolecular proton transfer: 2-(2'-hydroxyphenyl)-4-methyloxazole in gas phase, solution, and protein environmentsJ Phys Chem B, 108 (21): 6616-6623 May 27 2004

Lopez, CS, Faza, ON, York, DM, et al.Theoretical study of the vinyl allene oxide to cyclopent-2-en-1-one rearrangement:Mechanism, torquoselectivity and solvent effectsJ Org Chem, 69 (11): 3635-3644 May 28 2004

Szatmari, I, Martinek, TA, Lazar, L, et al.Stereoelectronic effects in ring-chain tautomerism of 1,3-diarylnaphth 1,2-e 1,3oxazines and 3-alkyl-1-arylnaphth 1,2-e 1,3 oxazinesJ Org Chem, 69 (11): 3645-3653 May 28 2004

Dias, JF, Seidl, PR, Carneiro, JWD, et al.Through space hyperconjugation in half-cage alcoholsTheochem-J Mol Struct, 677 (1-3): 51-54 May 31 2004

Domingo, LR, Picher, MTA DFT study of the Huisgen 1,3-dipolar cycloaddition between hindered thiocarbonylylides and tetracyanoethyleneTetrahedron, 60 (23): 5053-5058 May 31 2004

Gholami, MR, Izadyar, MA joint experimental and computational study on the kinetic and mechanism of diallyldisulfide pyrolysis in the gas phaseChem Phys, 301 (1): 45-51 May 31 2004

Gupta, D, Huelsekopf, M, Cerda, MM, et al.Complex formation of isocytosine tautomers with Pd-II and Pt-IIInorg Chem, 43 (11): 3386-3393 May 31 2004

Jalbout, AF, Basso, EA, Pontes, RM, et al.Hyperconjugative interactions in vinylic systems: the problem of the barrier to methylrotation in acetoneTheochem-J Mol Struct, 677 (1-3): 167-171 May 31 2004

Kaneno, D, Tomoda, SOrigin of facial diastereoselection in 2-adamantyl cations. Theoretical evidence againstthe Felkin-Anh and the Cieplak modelsTetrahedron Lett, 45 (23): 4559-4562 May 31 2004

Meng, FC, Xu, WR, Liu, CBTheoretical study of various H-bond nonclassical A : T and G : C pairsTheochem-J Mol Struct, 677 (1-3): 85-90 May 31 2004

Ra, CS, Kim, SC, Park, Gpi-Bridging 1,3-heterocyclic aromatic rings and the first hyperpolarizability ofnonlinear optical compoundsTheochem-J Mol Struct, 677 (1-3): 173-178 May 31 2004

Yan, SH, Qin, M, Sun, LX, et al.Structures and properties of CN center dot center dot center dot CN- coupling system indoublet stateTheochem-J Mol Struct, 677 (1-3): 39-49 May 31 2004

Smiesko, M, Benfenati, EPredictive models for aquatic toxicity of aldehydes designed for various modelchemistriesJ Chem Inf Comput Sci, 44 (3): 976-984 May-Jun 2004

Amado, AM, Ribeiro-Claro, PJACoordination properties of 2-aminocyclopentene-1-dithiocarboxylic acid to transitionmetal ions as studied by ab initio calculationsJ Inorg Biochem, 98 (4): 561-568 Apr 2004

Filimoshkin, AG, Kosolapova, VF, Petrenko, TV, et al.New type of prototropic tautomerism involving carbon, hydrogen, and oxygen atomsRuss J Organ Chem, 40 (4): 462-466 Apr 2004

Guan, J, Zhang, SW, Xu, WG, et al.A quantum chemical study of N-14 clusterStruct Chem, 15 (2): 121-132 Apr 2004

Hou, XJ, Huang, MBTheoretical study of fluorinated pyridine cationsChin J Chem Phys, 17 (2): 143-148 Apr 2004

Matos, MAR, Miranda, MS, Morais, VMFThermochemical study of the cyanophenol isomersStruct Chem, 15 (2): 103-116 Apr 2004

Meuwly, M, Karplus, MTheoretical investigations on Azotobacter vinelandii ferredoxin I: Effects of electrontransfer on protein dynamicsBiophys J, 86 (4): 1987-2007 Apr 2004

Park, JH, Min, DJ, Song, HSAmphoteric behavior of alumina in viscous flow and structure of CaO-SiO2 (-MgO)-Al2O3 slagsMetall Mater Trans B-Proc Metall Mater Proc Sci, 35 (2): 269-275 Apr 2004

Rozhenko, AB, Povolotskii, MI, Schoeller, WWConjugation in phosphabutadienes: Ab initio investigation and NMR spectralmanifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derivedfrom themRuss J Gen Chem, 74 (4): 500-514 Apr 2004

Sanchez, C, Quijano, J, Notario, RTheoretical study of the thermolysis reaction of methyl beta-hydroxycarboxylates in thegas phaseJ Phys Org Chem, 17 (4): 294-302 Apr 2004

Melin, J, Aparicio, F, Subramanian, V, et al.Is the Fukui function a right descriptor of hard-hard interactions?J Phys Chem A, 108 (13): 2487-2491 Apr 1 2004

Ono, Y, Taketsugu, TTheoretical study of Ng-NiN2 (Ng=Ar,Ne,He)J Chem Phys, 120 (13): 6035-6040 Apr 1 2004

Brana, P, Gimeno, J, Sordo, JAUnusual intramolecular 2+2 cycloaddition of allyl and vinylidene C = C bonds undermild conditions: A theoretical analysisJ Org Chem, 69 (7): 2544-2550 Apr 2 2004

Ferullo, RM, Castellani, NJNCO formation from CO and NH species over Rh-2 - A density functional theory studyJ Mol Catal A-Chem, 212 (1-2): 359-364 Apr 2 2004

Justicia, J, Rosales, A, Bunuel, E, et al.Titanocene-catalyzed cascade cyclization of epoxypolyprenes: Straightforwardsynthesis of terpenoids by free-radical chemistryChem-Eur J, 10 (7): 1778-1788 Apr 2 2004

Erben, MF, Della Vedova, CO, Willner, HN,N-difluoro-O-trifluoromethyl-hydroxylamine, CF3ONF2: conformation andvibrational analysis studied by experimental and theoretical methodsJ Mol Struct, 692 (1-3): 63-70 Apr 5 2004

Georgieva, MK, Angelova, PN, Binev, IGThe conversion of 3- and 4-hydroxybenzonitriles (m- and p-cyanophenols) intooxyanions, followed by IR spectra, ab initio and density functional calculationsJ Mol Struct, 692 (1-3): 23-35 Apr 5 2004

Priyakumar, UD, Sastry, GN, Mehta, GDevelopment of predictive models of pi-facial selectivity; a critical study ofnucleophilic addition to sterically unbiased ketonesTetrahedron, 60 (15): 3465-3472 Apr 5 2004

Rovnanik, P, Kapicka, L, Taraba, J, et al.Base-induced dismutation of POCl3 and POBr3: Synthesis and structure of ligand-stabilized dioxophosphonium cationsInorg Chem, 43 (7): 2435-2442 Apr 5 2004

Richardson, NA, Gu, JD, Wang, SY, et al.DNA nucleosides and their radical anions: Molecular structures and electron affinitiesJ Am Chem Soc, 126 (13): 4404-4411 Apr 7 2004

Clawson, JS, Anderson, KL, Pugmire, RJ, et al.N-15 NMR chemical shift tensors of substituted hexaazaisowurtzitanes: Theintermediates in the synthesis of CL-20J Phys Chem A, 108 (14): 2638-2644 Apr 8 2004

Dudev, T, Lim, CMonodentate versus bidentate carboxylate binding in magnesium and calcium proteins:What are the basic principles?J Phys Chem B, 108 (14): 4546-4557 Apr 8 2004

Jarzecki, AA, Anbar, AD, Spiro, TGDFT analysis of Fe(H2O)(6)(3+) and Fe(H2O)(6)(2+) structure and vibrations;implications for isotope fractionationJ Phys Chem A, 108 (14): 2726-2732 Apr 8 2004

Kuznetsov, MLIs the charge on the nitrile carbon atom a driving force of the nucleophilic addition tocoordinated nitriles?Theochem-J Mol Struct, 674 (1-3): 33-42 Apr 9 2004

Lugo, A, Fischer, J, Lawson, DBTitanacyclobutadiene: structure, properties, and relative stabilityTheochem-J Mol Struct, 674 (1-3): 139-146 Apr 9 2004

McDowell, SACA computational study of the CO center dot center dot center dot HHeF dimerTheochem-J Mol Struct, 674 (1-3): 227-232 Apr 9 2004

Miller, SR, Krasutsky, S, Kiprof, PStability of carboxonium ionsTheochem-J Mol Struct, 674 (1-3): 43-47 Apr 9 2004

Oliveira, HPM, Camargo, AJ, de Macedo, LGM, et al.A quantum chemical and photophysical study of acridine-9-N-methacrylamideTheochem-J Mol Struct, 674 (1-3): 213-225 Apr 9 2004

Chaouche, N, Fornies, J, Fortuno, C, et al.Experimental and quantum chemical study of the mechanism of an unexpectedintramolecular reductive coupling of a bridging phosphido ligand and a C6F5 groupand the reversible oxidative addition of PPh2C6F5Organometallics, 23 (8): 1797-1810 Apr 12 2004

Wang, DQ, Zhao, CY, Phillips, DLA theoretical study of divalent lanthanide (Sm and Yb) complexes with atriazacyclononane-functiionalized tetramethylcyclopentadienyl ligandOrganometallics, 23 (8): 1953-1960 Apr 12 2004

Balta, B, Aviyente, VSolvent effects on glycine II. Water-assisted tautomerizationJ Comput Chem, 25 (5): 690-703 Apr 15 2004

Chesnut, DB, Quin, LDNature of bonding in the sulfuryl groupJ Comput Chem, 25 (5): 734-738 Apr 15 2004

Fedorov, DG, Kitaura, KThe importance of three-body terms in the fragment molecular orbital methodJ Chem Phys, 120 (15): 6832-6840 Apr 15 2004

Howard, ST, Abernethy, CDIntramolecular C-H...C-carbene hydrogen bonds and competing interactions in

monoprotonated tripodal carbenesJ Comput Chem, 25 (5): 649-659 Apr 15 2004

Wang, YJ, Xu, JQ, Cao, ZX, et al.Spherical double electric layer structure and unprecedented high stability of theP20O20 cage and its anionic endohedral complex Na-@P20O20J Phys Chem B, 108 (15): 4579-4581 Apr 15 2004

Cimino, P, Improta, R, Bifulco, G, et al.Nucleophilic cyclopropane ring opening in duocarmycin SA derivatives by methanolunder acid conditions: A quantum mechanical study in the gas-phase and in solutionJ Org Chem, 69 (8): 2816-2824 Apr 16 2004

Diaz, MC, Illescas, BM, Martin, N, et al.Highly conjugated p-quinonoid pi-extended tetrathiafulvalene derivatives: A class ofhighly distorted electron donorsChem-Eur J, 10 (8): 2067-2077 Apr 19 2004

Schoeller, WW, Eisner, DThe 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14elements: A density functional studyInorg Chem, 43 (8): 2585-2589 Apr 19 2004

Cheng, LP, Li, S, Li, QSPolynitrogen clusters containing five-membered ringsInt J Quantum Chem, 97 (5): 933-943 Apr 20 2004

Cho, HG, Kim, KW, Cheong, BSTheoretical studies of geometries of hexafluoro-1,3-butadiene, tetrafluoro-1,3-butadiene, and difluoro-1,3-butadiene compoundsBull Korean Chem Soc, 25 (4): 452-459 Apr 20 2004

Kaupp, M, Riedel, SOn the lack of correlation between bond lengths, dissociation energies, and forceconstants: the fluorine-substituted ethane homologuesInorg Chim Acta, 357 (6): 1865-1872 Apr 20 2004

van der Boom, ME, Iron, MA, Atasoylu, O, et al.sp(3) C-H and sp(2) C-H agostic ruthenium complexes: a combined experimental andtheoretical studyInorg Chim Acta, 357 (6): 1854-1864 Apr 20 2004

Kuznetsov, AE, Boldyrev, AIA single pi-bond captures 3, 4 and 5 atomsChem Phys Lett, 388 (4-6): 452-456 Apr 21 2004

Rousseau, R, Kleinschmidt, V, Schmitt, UW, et al.

Modeling protonated water networks in bacteriorhodopsinPhys Chem Chem Phys, 6 (8): 1848-1859 Apr 21 2004

Heyd, J, Scuseria, GEAssessment and validation of a screened Coulomb hybrid density functionalJ Chem Phys, 120 (16): 7274-7280 Apr 22 2004

Mollner, AK, Brooksby, PA, Loring, JS, et al.Ion-solvent interactions in acetonitrile solutions of lithium iodide andtetrabutylammonium iodideJ Phys Chem A, 108 (16): 3344-3349 Apr 22 2004

Pan, QJ, Zhang, HXAb initio studies on metal-metal interaction and (3) sigma*(d)sigma(s) excited state ofthe binuclear Au(I) complexes formed by phosphine and/or thioether ligandsJ Phys Chem A, 108 (16): 3650-3661 Apr 22 2004

Iwaoka, M, Komatsu, H, Katsuda, T, et al.Nature of nonbonded Se center dot center dot center dot O interactions characterizedby O-17 NMR spectroscopy and NBO and AIM analysesJ Am Chem Soc, 126 (16): 5309-5317 Apr 28 2004

Serres, RG, Grapperhaus, CA, Bothe, E, et al.Structural, spectroscopic, and computational study of an octahedral, non-heme {Fe-NO}(6-8) series: Fe(NO)(cyclam-ac) (2+/+/O)J Am Chem Soc, 126 (16): 5138-5153 Apr 28 2004

Tuttle, T, Kraka, E, Wu, AA, et al.Investigation of the NMR spin-spin coupling constants across the hydrogen bonds inubiquitin: The nature of the hydrogen bond as reflected by the coupling mechanismJ Am Chem Soc, 126 (16): 5093-5107 Apr 28 2004

Bharatam, PV, Khanna, SRapid racemization in thiazolidinediones: A quantum chemical studyJ Phys Chem A, 108 (17): 3784-3788 Apr 29 2004

Zhu, HS, Ho, JJAb initio study of the formation of glycine via amino acetonitrile and amino-cyano-acetic acidJ Phys Chem A, 108 (17): 3798-3805 Apr 29 2004

Feng, Y, Liu, L, Wang, JT, et al.Homolytic C-H and N-H bond dissociation energies of strained organic compoundsJ Org Chem, 69 (9): 3129-3138 Apr 30 2004

Cammi, R, Mennucci, B, Pomelli, C, et al.Second-order Moller-Plesset second derivatives for the polarizable continuum model:

theoretical bases and application to solvent effects in electrophilic bromination ofethyleneTheor Chem Acc, 111 (2-6): 66-77 Mar 2004

Cardenas-Jiron, GIAza nitrogens effect on the electronic properties of cobalt porphyrine and derivativesJ Chil Chem Soc, 49 (1): 101-104 Mar 2004

Guzei, IASolid state structure of 4,4,6,6-tetraphenylcyclohex-2-en-1-oneJ Chem Crystallogr, 34 (3): 181-184 Mar 2004

Li, JS, Jing, FQNonadditive effects in H-2 and HF tetramersJ Theor Comput Chem, 3 (1): 15-22 Mar 2004

Ren, Y, Chu, SYModified Gaussian-2 level investigation of the identity ion-pair S(N)2 reactions oflithium halide and methyl halide with inversion and retention mechanismsJ Comput Chem, 25 (4): 461-471 Mar 2004

Simon, S, Sodupe, M, Bertran, JWater-catalyzed isomerization of the glycine radical cation. From hydrogen-atomtransfer to proton-transport catalysisTheor Chem Acc, 111 (2-6): 217-222 Mar 2004

Tsunoyama, H, Ohshimo, K, Misaizu, F, et al.Intracluster cyclization reaction producing a benzene derivative: photoionization massspectrometric study of alkali metal-methyl propiolate clustersInt J Mass Spectrom, 232 (1): 41-50 Mar 2004

Ariafard, A, Amini, MM, Fazaeli, R, et al.Comparison of rotational barriers of dithiocarbamate ligand in the four- and five-coordinate complexes Ir(PH3)(CO)(H(2)dtc) and Ir(PH3)(2)(CO)(H(2)dtc): atheoretical viewpointTheochem-J Mol Struct, 672 (1-3): 141-150 Mar 1 2004

Fernandez, I, Cossio, FP, Arrieta, A, et al.Structure and conformations of heteroatom-substituted free carbenes and their group 6transition metal analoguesOrganometallics, 23 (5): 1065-1071 Mar 1 2004

Gholami, MR, Izadyar, MGas phase kinetics and mechanism of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde retro-cheletropic ene reactionTheochem-J Mol Struct, 672 (1-3): 61-66 Mar 1 2004

Mori, S, Nakamura, E, Morokuma, KMechanism of addition of organocuprates to alkynyl carbonyl compounds. Amechanistic bridge between carbocupration and conjugate additionOrganometallics, 23 (5): 1081-1088 Mar 1 2004

Sheng, YH, Roszak, S, Leszczynski, JMicrosolvation of N2H+: The nature of interactions in N2H+-(H-2)(n) (n=1-14)complexesJ Chem Phys, 120 (9): 4324-4332 Mar 1 2004

Socolsky, C, Brandan, SA, Ben Altabef, A, et al.Structural and vibrational theoretical analysis of the vanadium oxotrihalides,VOX3 (X= F, Cl, Br, I)Theochem-J Mol Struct, 672 (1-3): 45-50 Mar 1 2004

Solimannejad, M, Boutalib, AComputational investigation of CH3+-NH3-nXn (n=0-3; X = F, Cl) interactionsTheochem-J Mol Struct, 672 (1-3): 113-117 Mar 1 2004

Trachtman, M, Bock, CWBinding of the metal ions Cr+, Mn2+, and Fe3+ to the second-row hydrides BeH2,BH3, NH3, OH2, FH, and their associated anions BeH-, BH2-, NH2-, OH-, F-: acomputational studyTheochem-J Mol Struct, 672 (1-3): 75-96 Mar 1 2004

Zierkiewicz, W, Michalska, D, Hobza, PThe barrier to internal rotation and electronic effects in para-halogenophenols:theoretical studyChem Phys Lett, 386 (1-3): 95-100 Mar 1 2004

Pei, KM, Liang, J, Li, HYGas-phase chemistry of nitrogen trifluoride NF3: structure and stability of its M+-NF3(M = H, Li, Na, K) complexesJ Mol Struct, 690 (1-3): 159-163 Mar 2 2004

Lin, YL, Lim, CFactors governing the protonation state of Zn-bound histidine in proteins: A DFT/CDMstudyJ Am Chem Soc, 126 (8): 2602-2612 Mar 3 2004

MacBeth, CE, Gupta, R, Mitchell-Koch, KR, et al.Utilization of hydrogen bonds to stabilize M-O(H) units: Synthesis and properties ofmonomeric iron and manganese complexes with terminal oxo and hydroxo LigandsJ Am Chem Soc, 126 (8): 2556-2567 Mar 3 2004

Wong, CY, Che, CM, Chan, MCW, et al.Probing the ruthenium-cumulene bonding interaction: Synthesis and spectroscopic

studies of vinylidene- and allenylidene- ruthenium complexes supported by tetradentatemacrocyclic tertiary amine and comparisons with diphosphine analogues of rutheniumand osmiumJ Am Chem Soc, 126 (8): 2501-2514 Mar 3 2004

Condon, SE, Buron, C, Tippmann, EM, et al.Generation and characterization of phenylsulfanylcarbeneOrg Lett, 6 (5): 815-818 Mar 4 2004

Nakamura, S, Ito, Y, Wang, L, et al.Enantioselective reaction of alpha-lithiated dithioacetals using chiral bis(oxazoline)s:New chiral formyl anion equivalentsJ Org Chem, 69 (5): 1581-1589 Mar 5 2004

Nakanishi, W, Hayashi, S, Itoh, NExtended hypervalent 5c-6e interactions: Linear alignment of five C-Se---O---Se-Catoms in anthraquinone and 9-methoxyanthracene bearing arylselanyl groups at the1,8-positionsJ Org Chem, 69 (5): 1676-1684 Mar 5 2004

Roux, MV, Temprado, M, Jimenez, P, et al.Calorimetric and computational study of 1,3-dithiacyclohexane 1,1-dioxide (1,3-dithiane sulfone)J Org Chem, 69 (5): 1670-1675 Mar 5 2004

Xing, YM, Xu, XF, Cai, ZS, et al.Correlation between the energy and electron density representations of reactivity:mPW1K study of the asymmetric S(N)2 reactions at the saturated nitrogenChem Phys, 298 (1-3): 125-134 Mar 8 2004

Chuang, CH, Lien, MHAb initio study on the effects of the substituent and the functional group on theisomerization of H3CC(X)=Y and H2C(X)CH=Y (Y=SiH2, PH, S; X=H, CH3, NH2,OH, F)J Phys Chem A, 108 (10): 1790-1798 Mar 11 2004

Joo, H, McKee, MLAn investigation of the BCP potential energy surfaceJ Phys Chem A, 108 (10): 1851-1859 Mar 11 2004

Rozas, I, Alkorta, I, Elguero, JModeling protein-RNA interactions: An electron-density study of the formamide andformic acid complexes with RNA basesJ Phys Chem B, 108 (10): 3335-3341 Mar 11 2004

Ulic, SE, Oberhammer, HFluorinated dimethyl ethers, CH2FOCH2F, CHF2OCHF2, and CF3OCHF2: Unusual

conformational propertiesJ Phys Chem A, 108 (10): 1844-1850 Mar 11 2004

Wang, WZ, Wong, NB, Zheng, WX, et al.Theoretical study on the blueshifting halogen bondJ Phys Chem A, 108 (10): 1799-1805 Mar 11 2004

Xu, XM, Zhong, HP, Zhang, HM, et al.Ordered silver adlayer formation by surface-induced dissociation of a coordinationcomplex precursor on Au(111) and Au(100) surfacesChem Phys Lett, 386 (4-6): 254-258 Mar 11 2004

Huang, YZ, Yang, SY, Li, XYAn investigation of the aromaticity of transition metal heterocyclic complexes byconventional criteria and indices of aromaticityJ Organomet Chem, 689 (6): 1050-1056 Mar 15 2004

Belair, SD, Hernandez, H, Francisco, JSThe origin of sticking between a hydroperoxy radical and a water surfaceJ Am Chem Soc, 126 (10): 3024-3025 Mar 17 2004

Buhl, M, Schurhammer, R, Imhof, PPeroxovanadate imidazole complexes as catalysts for olefin epoxidation: Densityfunctional study of dynamics, V-51 NMR chemical shifts, and mechanismJ Am Chem Soc, 126 (10): 3310-3320 Mar 17 2004

Faza, ON, Lopez, CS, Alvarez, R, et al.Conrotatory ring-opening reactions of cyclopropyl anions in monocyclic and tricyclicsystemsOrg Lett, 6 (6): 901-904 Mar 18 2004

Faza, ON, Lopez, CS, Alvarez, R, et al.The Woodward-Hoffmann-De Puy rule revisitedOrg Lett, 6 (6): 905-908 Mar 18 2004

Bachrach, SM, Chamberlin, ACDeprotonation of lithiated benzenesJ Org Chem, 69 (6): 2111-2122 Mar 19 2004

Bhat, KL, Hayik, S, Corvo, JN, et al.A computational study of the formation of 1,3,2-dioxaborolane from the reaction ofdihydroxy borane with 1,2-ethanediolTheochem-J Mol Struct, 673 (1-3): 145-154 Mar 19 2004

Cremer, D, Kraka, E, Wu, AA, et al.Can one assess the pi character of a C-C bond with the help of the NMR spin-spincoupling constants?

ChemPhysChem, 5 (3): 349-366 Mar 19 2004

Ganguly, BA semi-empirical and density functional study on the origin of regioselective epoxy-ringopening of 2 ' 3 '-lyxoanhydrothymidineTheochem-J Mol Struct, 673 (1-3): 127-132 Mar 19 2004

Leyssens, T, Peeters, DTheoretical study of the properties of phosphonateTheochem-J Mol Struct, 673 (1-3): 79-86 Mar 19 2004

Pratt, LM, Kass, SRLithiated hydrocarbons, their conjugate bases, and corresponding radicals: Acomputational study of RLi (R = CH3, CH3CH2, CH2=CH, and HC C)J Org Chem, 69 (6): 2123-2127 Mar 19 2004

Slagt, MQ, Rodriguez, G, Grutters, MMP, et al.Synthesis and properties of para-substituted NCN-pincer palladium and platinumcomplexesChem-Eur J, 10 (6): 1331-1344 Mar 19 2004

Standard, JM, Buckner, IS, Pulsifer, DHBasis set effects in ab initio studies of sulfur trioxide-water complexesTheochem-J Mol Struct, 673 (1-3): 1-16 Mar 19 2004

Danilczuk, M, Pogocki, D, Lund, A, et al.Interaction of silver atoms with ethylene in Ag-SAPO-11 molecular sieve: an EPR andDFT studyPhys Chem Chem Phys, 6 (6): 1165-1168 Mar 21 2004

Treitel, N, Shenhar, R, Aprahamian, I, et al.Calculations of PAH anions: When are diffuse functions necessary?Phys Chem Chem Phys, 6 (6): 1113-1121 Mar 21 2004

Ando, KExcited state potentials and ligand force field of a blue copper protein plastocyaninJ Phys Chem B, 108 (12): 3940-3946 Mar 25 2004

Wang, Y, Grimme, S, Zipse, HCharge separation and charge distribution in rearrangement reactions of beta-(phosphatoxy)alkyl radicalsJ Phys Chem A, 108 (12): 2324-2331 Mar 25 2004

Chuang, CH, Lien, MHComputational study on the effects of substituents and functional groups in theisomerization of 1-and 2-substituted propenes, acetaldimines, and aldehydesEur J Org Chem, (7): 1432-1443 Mar 26 2004

Yi, HB, Li, XY, Duan, XHCharge transfer absorption and solvent effects in electron donor-acceptor complexActa Chim Sin, 62 (6): 583-586 Mar 28 2004

Koch, R, Bruhn, T, Weidenbruch, MSilylene and germylene additions to 1,3-diynes: Bis(silacyclopropenes) versusgermaethenes formation, a DFT studyOrganometallics, 23 (7): 1570-1575 Mar 29 2004

Peveling, K, Henn, M, Low, C, et al.Mechanistic studies on the Cyclization of Organosilicon and Organotin compoundscontaining the O,C,O-Coordinating pincer-type ligand {4-t-Bu-2,6- P(O)(OR)(2) (2)C6H2}(-) (R = i-Pr, Et): Phosphorus (POC)- versus carbon (POC)-attackOrganometallics, 23 (7): 1501-1508 Mar 29 2004

Mo, YR, Song, LC, Wu, W, et al.Charge transfer in the electron donor-acceptor complex BH3NH3J Am Chem Soc, 126 (12): 3974-3982 Mar 31 2004

Potemkin, VA, Krasnov, VP, Levit, GL, et al.Kinetic resolution of (+/-)-2,3-dihydro-3-methyl-4H-1,4-benzoxazine in the reactionwith (S)-naproxen chloride: a theoretical studyMendeleev Commun, (2): 69-71 Mar-Apr 2004

Bachler, VA simple computational scheme for obtaining localized bonding schemes and theirweights from a CASSCF wave functionJ Comput Chem, 25 (3): 343-367 Feb 2004

da Silva, M, Matos, MAR, Miranda, MS, et al.Experimental and theoretical study of the dissociation enthalpy of the N-O bond on 2-hydroxypyridine N-oxide: theoretical analysis of the energetics of the N-O bond forhydroxypyrydine N-oxide isomersJ Chem Thermodyn, 36 (2): 107-113 Feb 2004

Dominguez-Ariza, D, Lopez, N, Illas, F, et al.Theoretical modeling of photon- and electron-stimulated Na and K desorption fromSiO2Phys Rev B, 69 (7): Feb 2004

Feng, HS, Bian, J, Li, LMStudy on the construction of satisfactory nonorthogonal localized molecular orbitalsSci China Ser B-Chem, 47 (1): 1-9 Feb 2004

Janssens, E, Tanaka, H, Neukermans, S, et al.Electron delocalization in AuNXM (X=Sc, Ti, Cr, Fe) clusters: A density functional

theory and photofragmentation studyPhys Rev B, 69 (8): Feb 2004

Linti, G, Coban, S, Dutta, DThe hexagallane Ga-6{SiMe(SiMe3)(2)}(6) and the closo-hexagallanate Ga-6{Si(CMe3)(3)}(4) (CH2C6H5)(2) (2-) - the transition to an unusual precloso-clusterZ Anorg Allg Chem, 630 (2): 319-323 Feb 2004

Milov, AA, Minyaev, RM, Minkin, VIQuantum-chemical investigation of the hyprevalent intramolecular coordination X <- N(X = C, Si, Ge) in quasimoniocyclic models of IVa group atranesRuss J Organ Chem, 40 (2): 261-268 Feb 2004

Mysovsky, AS, Sushko, PV, Mukhopadhyay, S, et al.Calibration of embedded-cluster method for defect studies in amorphous silicaPhys Rev B, 69 (8): Feb 2004

Niemeyer, MAn unusual ambivalent tin(II)-oxo clusterZ Anorg Allg Chem, 630 (2): 252-256 Feb 2004

Parveen, Singh, H, Venugopalan, P, et al.Cation dependence of hydride transfer processes: Quantum chemical approachIndian J Chem Sect A-Inorg Bio-Inorg Phys Theor Anal Chem, 43 (2): 233-239 Feb2004

Punnagai, M, Dinadayalane, TC, Sastry, GNDensity functional theory study of the Diels-Alder reactivities of b -annelated cyclicfive-membered dienesJ Phys Org Chem, 17 (2): 152-161 Feb 2004

Solomon, EI, Szilagyi, RK, George, SD, et al.Electronic structures of metal sites in proteins and models: Contributions to function inblue copper proteinsChem Rev, 104 (2): 419-458 Feb 2004

Xia, QY, Xiao, HM, Ju, XH, et al.Theoretical study on intermolecular interactions of ethyl azide dimersChin J Chem Phys, 17 (1): 45-50 Feb 2004

Zheng, WX, Wong, NB, Zhou, G, et al.Theoretical study of tri-s-triazine and some of its derivativesNew J Chem, 28 (2): 275-283 Feb 2004

Belelli, PG, Damiani, DE, Castellani, NJEffect of a Lewis acid additive on active sites formation in zirconocene catalystsystems: a DFT study

J Mol Catal A-Chem, 208 (1-2): 147-158 Feb 2 2004

Chan, KTK, Spencer, LP, Masuda, JD, et al.Anionic phosphinimine-chelate complexes of rhodium and iridium: Steric andelectronic influences on oxidative addition of CH2Cl2Organometallics, 23 (3): 381-390 Feb 2 2004

Iwakura, I, Tanaka, H, Ikeno, T, et al.FT-IR and theoretical analysis of the characteristic bonding properties in the multipletmetal porphyrin carbene complexesChem Lett, 33 (2): 140-141 Feb 5 2004

Li, QS, Jin, QAromaticity of planar B-5(-) anion in the MB5 (M = Li, Na, K, Rb, and Cs) and MB5+(M = Be, Mg, Ca, and Sr) clustersJ Phys Chem A, 108 (5): 855-860 Feb 5 2004

Zheng, WX, Wong, NB, Liang, XQ, et al.Theoretical prediction of properties of triazidotri-s-triazine and its azido-tetrazoleisomerismJ Phys Chem A, 108 (5): 840-847 Feb 5 2004

Lu, WC, Wang, CZ, Schmidt, MW, et al.Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimizedmolecular orbitals in terms of deformed atomic minimal-basis orbitalsJ Chem Phys, 120 (6): 2629-2637 Feb 8 2004

Priyakumar, UD, Sastry, GNA system with three contiguous planar tetracoordinate carbons is viable: acomputational study on a C6H62+ isomerTetrahedron Lett, 45 (7): 1515-1517 Feb 9 2004

Jacquemin, D, Lambert, C, Perpete, EAStructures and properties of polyphosphinoborane: an oligomeric theoretical studyMacromolecules, 37 (3): 1009-1015 Feb 10 2004

Buron, C, Tippmann, EM, Platz, MSGeneration and characterization of new fluoro-substituted carbenesJ Phys Chem A, 108 (6): 1033-1041 Feb 12 2004

Safont, VS, Andres, J, Castillo, R, et al.A joint experimental and theoretical study on the mechanisms of methyl 2-hydroxypropionate and methyl 2-hydroxyisobutyrate decomposition in the gas phaseJ Phys Chem A, 108 (6): 996-1007 Feb 12 2004

Gracia, L, Andres, J, Safont, VS, et al.DFT study of the reaction between VO2+ and C2H6

Organometallics, 23 (4): 730-739 Feb 16 2004

Hajgato, B, Ohno, KNovel series of giant polycyclic aromatic hydrocarbons: electronic structure andaromaticityChem Phys Lett, 385 (5-6): 512-518 Feb 16 2004

Hong, D, Carroll, PJ, Sneddon, LGSynthesis and structural characterization of the new hypho-carborane clusters endo-7-Ph-2(H)P -8-R-hypho-7,8-C2B6H11 with ylide-like cage carbonsOrganometallics, 23 (4): 711-717 Feb 16 2004

Solimannejad, M, Pejov, LThe case of a very weakly pi-hydrogen bonded fluorobenzene-methanol complex. Agradient-corrected density functional and MP2 study of the ground electronic statepotential energy surfaceChem Phys Lett, 385 (5-6): 394-402 Feb 16 2004

Wang, HP, Hochstrasser, RMCharacteristics of the two-dimensional infrared spectroscopy of helices fromapproximate simulations and analytic modelsChem Phys, 297 (1-3): 195-219 Feb 16 2004

Leusser, D, Henn, J, Kocher, N, et al.S=N versus S+-N-: An experimental and theoretical charge density studyJ Am Chem Soc, 126 (6): 1781-1793 Feb 18 2004

Torrent-Sucarrat, M, Anglada, JMThe gas-phase hydrogen bond complexes between formic acid with hydroxyl radical: Atheoretical studyChemPhysChem, 5 (2): 183-191 Feb 20 2004

Uzunova, EL, St Nikolov, G, Mikosch, HManganese, iron, cobalt, and nickel oxo-, peroxo-, and superoxoclusters: A densityfunctional theory studyChemPhysChem, 5 (2): 192-201 Feb 20 2004

Lam, CK, Cheng, MF, Li, CL, et al.Stabilization of D-5h and C-2 nu valence tautomers of the croconate dianionChem Commun, (4): 448-449 Feb 21 2004

McDowell, SACIntermolecular complexes of HArF and HKrF with COJ Chem Phys, 120 (8): 3630-3634 Feb 22 2004

Chiu, SW, Li, CL, Li, WKA Gaussian-2 study on the structures, energetics, and reactions of C2H3S- anions

Theochem-J Mol Struct, 671 (1-3): 221-228 Feb 23 2004

Crawford, MJ, Klapotke, TM, Mayer, P, et al.CS2N3--containing pseudohalide species: An experimental and theoretical studyInorg Chem, 43 (4): 1370-1378 Feb 23 2004

Hammerl, A, Welch, BJ, Schwerdtfeger, PF2Al(mu-eta(2):eta(2)-O-2)AlF2: An unusual, stable aluminum peroxo compoundInorg Chem, 43 (4): 1436-1440 Feb 23 2004

Jasien, PG, Abbondondola, JAA quantum mechanical study of the reactivity of methyl chloride on magnesium clustersTheochem-J Mol Struct, 671 (1-3): 111-118 Feb 23 2004

Kuznetsov, ML, Klestova-Nadeeva, EA, Dement'ev, AITheoretical study on reactivity of coordinated nitriles: structure, bonding and reactivityof ReCl4(N equivalent to CCH3)(2)Theochem-J Mol Struct, 671 (1-3): 229-237 Feb 23 2004

Tsipis, AC, Chaviara, ATStructure, energetics, and bonding of first row transition metal pentazolato complexes:A DFT studyInorg Chem, 43 (4): 1273-1286 Feb 23 2004

Xing, YM, Xu, XF, Cai, ZS, et al.DFT study on the behavior and reactivity of electron transfer in gas-phase symmetricX-a(-)+NH2Xb -> XaNH2+X-b(-) (X = F,Cl,Br and I) reactionsTheochem-J Mol Struct, 671 (1-3): 27-37 Feb 23 2004

Yan, SH, Bu, YX, Sun, LXTheoretical studies on structural properties and electron transfer reactivity of theC4H4O/C4H4O+ furan coupling pairTheochem-J Mol Struct, 671 (1-3): 161-172 Feb 23 2004

Xu, Y, Musgrave, CBA DFT study of the Al2O3 atomic layer deposition on SAMs: Effect of SAM terminationChem Mat, 16 (4): 646-653 Feb 24 2004

Kleinpeter, E, Klod, SSeparation of anisotropic and steric substituent effects - nuclear chemical shieldinganalysis of H-4 and C-4 in phenanthrene and 11-ethynylphenanthreneJ Am Chem Soc, 126 (7): 2231-2236 Feb 25 2004

Parthasarathi, R, Padmanabhan, J, Subramanian, V, et al.Toxicity analysis of 33 ' 44 ' 5-pentachloro biphenyl through chemical reactivity andselectivity profilesCurr Sci, 86 (4): 535-542 Feb 25 2004

Wang, J, Sheng, LS, Zhang, YWExperimental and theoretical study on gas-phase reaction of aluminum ion withethanethiol clustersActa Chim Sin, 62 (4): 355-361 Feb 28 2004

Bzhezovskii, VM, Kapustin, EGPotential functions of internal rotation around the C-sp2-S bond and intramolecularinteractions in thioanisoles p-RC6H4SCH3Russ J Gen Chem, 74 (1): 74-82 Jan 2004

Fernandez, LE, Veron, MG, Varetti, ELA scaled quantum mechanical force field for the sulfuryl halides. I. The symmetrichalides SO2X2 (X = F, Cl, Br)Spectroc Acta Pt A-Molec Biomolec Spectr, 60 (1-2): 405-411 Jan 2004

Hong, FE, Chang, YCDensity functional studies of {Mo(eta(5)-Cp)(CO)(2)}(2)(mu-H)(mu-PMe2) , {Mo(eta(5)-Cp)(CO)(2)}(2)(mu-PMe2) (-) and {Mo(eta(5)-Cp)(CO)(3)}(2) : Do the metal-metalbonds exist?Bull Chem Soc Jpn, 77 (1): 115-121 Jan 2004

Kolandaivel, P, Kanakaraju, RStructure, stability and interaction studies on Schiff base analogue systemsInt J Mol Sci, 5 (1): 1-12 Jan 2004

Krauklis, IV, Chizhov, YVPhotoelectron spectroscopy of molecular systems and quantum-chemical calculationsin terms of the density functional theory: Iron pi complexes L-Fe(CO)(3)Opt Spectrosc, 96 (1): 47-56 Jan 2004

Krivdin, LBNon-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 6:PropellanesMagn Reson Chem, 42 (1): 1-13 Jan 2004

Li, WZ, Huang, MBTheoretical study on fluorinated ethylene cationsActa Phys-Chim Sin, 20 (1): 21-26 Jan 2004

Monajjemi, M, Ghiasi, R, Ketabi, S, et al.A theoretical study of metal-stabilised rare tautomers stability: N4 metalated cytosine(M=Be2+, Mg2+, Ca2+, Sr2+ and Ba2+) in gas phase and different solventsJ Chem Res-S, (1): 11-18 Jan 2004

Sajan, D, Binoy, J, Pradeep, B, et al.NIR-FT Raman and infrared spectra and ab initio computations of glycinium oxalate

Spectroc Acta Pt A-Molec Biomolec Spectr, 60 (1-2): 173-180 Jan 2004

Knighton, WB, Miller, TM, Grimsrud, EP, et al.Electron attachment to PSCl3J Chem Phys, 120 (1): 211-216 Jan 1 2004

Koltunov, KY, Prakash, GKS, Rasul, G, et al.Reactions of 2-,3-, and 4-quinolinols with cyclohexane and benzene in superacidsHeterocycles, 62 757-772 Jan 1 2004

Ratajczyk, T, Pecul, M, Sadlej, JThe nature of the rotational barriers in simple carbonyl compoundsTetrahedron, 60 (1): 179-185 Jan 1 2004

Fernandes, PA, Ramos, MJTheoretical insights into the mechanism for thiol/disulfide exchangeChem-Eur J, 10 (1): 257-266 Jan 5 2004

Mayer, I, Salvador, POverlap populations, bond orders and valences for 'fuzzy' atomsChem Phys Lett, 383 (3-4): 368-375 Jan 8 2004

Zheng, WX, Wong, NB, Wang, WZ, et al.Theoretical study of 1,3,4,6,7,9,9b-heptaazaphenalene and its ten derivativesJ Phys Chem A, 108 (1): 97-106 Jan 8 2004

Zhou, C, Birney, DMExperimental and theoretical studies of the Dimerizations of imidoylketenesJ Org Chem, 69 (1): 86-94 Jan 9 2004

McDowell, SACA computational study of N-2 center dot center dot center dot HHeF: comparison withN-2 center dot center dot center dot HArF and N-2 center dot center dot center dotHKrFMol Phys, 102 (1): 71-77 Jan 10 2004

Studt, F, MacKay, BA, Fryzuk, MD, et al.Spectroscopic properties and quantum chemistry-based normal coordinate analysis(QCB-NCA) of a dinuclear tantalum complex exhibiting the novel side-on end-onbridging geometry of N-2: Correlations to electronic structure and reactivityJ Am Chem Soc, 126 (1): 280-290 Jan 14 2004

Burda, JV, Zeizinger, M, Leszczynski, JActivation barriers and rate constants for hydration of platinum and palladium square-planar complexes: An ab initio studyJ Chem Phys, 120 (3): 1253-1262 Jan 15 2004

Noguera, M, Bertran, J, Sodupe, MA quantum chemical study of Cu2+ interacting with guanine-cytosine base pair.Electrostatic and oxidative effects on intermolecular proton-transfer processesJ Phys Chem A, 108 (2): 333-341 Jan 15 2004

Henao, JD, Cordoba, LF, de Correa, CMTheoretical and experimental study of NO/NO2 adsorption over Co-exchanged type-AzeoliteJ Mol Catal A-Chem, 207 (2): 195-204 Jan 16 2004

Zheng, WX, Li, M, Tian, AMQuantum chemical study on enantioselective reduction of keto oxime ether with boranecatalyzed by oxazaborolidine. Part 5. The reduction process in which oxime is reducedfirst and carbonyl is reduced through a four-membered ring and a seven-memberedring intermediatesTheochem-J Mol Struct, 668 13-23 Jan 16 2004

Sambrano, JR, Andres, J, Gracia, L, et al.DFT study of the water-assisted tautomerization process between hydrated oxide, MO(H2O)(+), and dihydroxide, M(OH)(2)(+) cations (M = V, Nb and Ta)Chem Phys Lett, 384 (1-3): 56-62 Jan 19 2004

Nakanishi, W, Hayashi, S, Yamaguchi, S, et al.First Br-4 four centre-six electron and Se2Br5 seven centre-ten electron bonds innonionic bromine adducts of selenanthreneChem Commun, (2): 140-141 Jan 21 2004

Schenk, G, Pau, MYM, Solomon, EIComparison between the geometric and electronic structures and reactivities of{FeNO}(7) and {FeO2}(8) complexes: A density functional theory studyJ Am Chem Soc, 126 (2): 505-515 Jan 21 2004

Silvi, BHow topological partitions of the electron distributions reveal delocalizationPhys Chem Chem Phys, 6 (2): 256-260 Jan 21 2004

Sychrovsky, V, Sponer, J, Hobza, PTheoretical calculation of the NMR spin-spin coupling constants and the NMR shiftsallow distinguishability between the specific direct and the water-mediated binding of adivalent metal cation to guanineJ Am Chem Soc, 126 (2): 663-672 Jan 21 2004

Jacquemin, DTheoretical study of dehydrogenation effects upon the first hyperpolarizability ofpolyphosphinoboraneJ Phys Chem A, 108 (3): 500-506 Jan 22 2004

Petro, BJ, Tweeten, ED, Quandt, RWDispersed fluorescence and computational study of the 2 x 193 nm photodissociation ofCHBr3 and CBr4J Phys Chem A, 108 (3): 384-391 Jan 22 2004

Tuttle, T, Grafenstein, J, Wu, A, et al.Analysis of the NMR spin-spin coupling mechanism across a H-bond: Nature of the H-bond in proteinsJ Phys Chem B, 108 (3): 1115-1129 Jan 22 2004

Belogolova, EF, Sidorkin, VFAb initio and DFT study of the structure of pentacoordinated silicon compounds: Si-substituted (O-Si)dimethyl (N-acetylacetamidomethyl)silanesTheochem-J Mol Struct, 668 (2-3): 139-145 Jan 23 2004

Corkran, G, Ball, DWThe relative energies of cyclopropanone, cyclopropanedione, and cyclopropanetrione.Hartree-Fock, density-functional, G2, and CBS calculationsTheochem-J Mol Struct, 668 (2-3): 171-178 Jan 23 2004

Di Vaira, M, De los Rios, I, Mani, F, et al.eta(1)-P-basal coordination of P4X3 (X = S, Se) molecules toward 16e rutheniumfragmentsEur J Inorg Chem, (2): 293-300 Jan 23 2004

He, WD, Zhou, G, Li, JS, et al.Molecular design of analogues of 2,6-diamino-3,5-dinitropyrazine-1-oxideTheochem-J Mol Struct, 668 (2-3): 201-208 Jan 23 2004

Miqueu, K, Sotiropoulos, JM, Prister-Guillouzo, G, et al.Role of the 2,6-bis(trifluoromethyl)phenyl group on the acidity of the correspondingphosphaneEur J Inorg Chem, (2): 381-387 Jan 23 2004

Zhou, G, Zhang, JL, Wong, NB, et al.Computational studies on a kind of novel energetic materials tetrahedrane and nitroderivativesTheochem-J Mol Struct, 668 (2-3): 189-195 Jan 23 2004

Chang, CH, Boone, AJ, Bartlett, RJ, et al.Toward a computational description of nitrile hydratase: Studies of the ground statebonding and spin-dependent energetics of mononuclear, non-heme Fe(III) complexesInorg Chem, 43 (2): 458-472 Jan 26 2004

Ignatyev, IS, Partal, F, Gonzalez, JJLHydrogen bonding and structure of silanediol dimers and tetramersChem Phys Lett, 384 (4-6): 326-331 Jan 26 2004

Strohmeier, M, Grant, DMExperimental and theoretical investigation of the C-13 and N-15 chemical shift tensorsin melanostatin-exploring the chemical shift tensor as a structural probeJ Am Chem Soc, 126 (3): 966-977 Jan 28 2004

Begovic, N, Markovkic, Z, Anic, S, et al.Computational investigation of HIO and HIO2 isomersJ Phys Chem A, 108 (4): 651-657 Jan 29 2004

Erben, MF, Della Vedova, CO, Boese, R, et al.Trifluoromethyl chloroformate, ClC(O)OCF3: Structure, conformation, and vibrationalanalysis studied by experimental and theoretical methodsJ Phys Chem A, 108 (4): 699-706 Jan 29 2004

Guerra, CF, Handgraaf, JW, Baerends, EJ, et al.Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader,Hirshfeld, Weinhold, and VDD methods for charge analysisJ Comput Chem, 25 (2): 189-210 Jan 30 2004

Lee, HJ, Kim, JH, Jung, HJ, et al.Computational study of conformational preferences of thioamide-containing azaglycinepeptidesJ Comput Chem, 25 (2): 169-178 Jan 30 2004

Andres, J, Armesto, XL, Canle, M, et al.the mechanism of base-assisted decomposition of (N-halo),N-alkylalcoholaminesOrg Biomol Chem, 1 (23): 4323-4328 2003

Martinez, K, Cortes, F, Leal, I, et al.Toward the origin of the conformational preference of 2-methoxyoxane, a model usefulto study the anomeric effectArkivoc, 132-148 2003

Pierini, AB, Santiago, AN, Allende, SG, et al.transfer reactions to 1-adamantyl-, 1-norbornyl chlorides, and their oxo derivatives. Atheoretical studyArkivoc, 477-490 2003