Gribanova TN, Minyaev RM, Getmanskii IV Ab initio study of bimolecular complexes of hydrogen fluoride with hydrides XH4 (X = C, Si, Ge) RUSS J INORG CHEM+ 47 (11): 1701-1708 NOV 2002

Kaupp M, Asher J, Arbuznikov A, et al. Understanding the unusual g-values and the spin density distribution of hydrogen atoms trapped in silasesquioxanes PHYS CHEM CHEM PHYS 4 (22): 5458-5466 NOV 15 2002

Menegon G, Shimizu K, Farah JPS, et al. Parameterization of the electronegativity equalization method based on the charge model 1 PHYS CHEM CHEM PHYS 4 (24): 5933-5936 2002

Calhorda MJ, Goncalves IS, Goodfellow BJ, et al. Exocyclic coordination of the eta(3)-fluorenyl, eta(3)-cyclopenta[def]phenanthrenyl and eta(3)-8,9-dihydrocyclopenta[def]phenanthrenyl anions: X-ray crystal structures, NMR fluxionality and theoretical studies NEW J CHEM 26 (11): 1552-1558 NOV 2002

Chen W, Lam YL, Wong MW, et al. Gaucheltrans equilibria of 2,2 '-bi-1,3-dioxolanyl, 2,2 '-dimethyl-2,2 '-bi-1,3-dioxolanyl, 2,2 '-bi-1,3-dithiolanyl and 2,2'-dimethyl-2,2 '-bi-1,3-dithiolanyl in different media - theory and experiment NEW J CHEM 26 (11): 1686-1692 NOV 2002

Lee JH, Lee I, Kim CK, et al. Theoretical studies on hetero Diels-Alder reactions of sulfur diimides NEW J CHEM 26 (11): 1693-1697 NOV 2002

Olah GA, Prakash GKS, Rasul G Superelectrophilic protio methyl- and protio dimethylmethyleniminium dications J ORG CHEM 67 (24): 8547-8551 NOV 29 2002

Wheelock CE, Colvin ME, Uemura I, et al. Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors J MED CHEM 45 (25): 5576-5593 DEC 5 2002

Pfeiffer M, Murso A, Mahalakshmi L, et al. Experimental and computational study on a variety of structural motifs and coordination modes in aluminium complexes of di(2-pyridyl)amides and -phosphanides EUR J INORG CHEM (12): 3222-3234 DEC 2002

Malisch W, Hofmann M, Nieger M, et al. Synthesis, structural characterization and reactivity of the (ferriomethyl)silanols C5R5(OC)(2)Fe-CH2-SiMe (R ')OH (R= H, Me; R ' = Me, Ph) EUR J INORG CHEM (12): 3242-3252 DEC 2002

Marwaha A, Anand A, Kumar RS, et al. Reactions of 1,3-diazabuta-1,3-dienes with ketenes: How crucial are the steric factors/conformational preferences in influencing reaction pathways? ARKIVOC : 106-115 Part 7 2002

Sanz P, Yanez M, Mo O 1,8-Chalcogen-bridged naphthalenes. Strong carbon bases in the gas phase NEW J CHEM 26 (12): 1747-1752 2002

Gillon B, Mathoniere C, Ruiz E, et al. Spin densities in a ferromagnetic bimetallic chain compound: Polarized neutron diffraction and DFT calculations

J AM CHEM SOC 124 (48): 14433-14441 DEC 4 2002

Pejov L A gradient-corrected density functional and MP2 study of phenol-ammonia and phenol-ammonia(+) hydrogen- bonded complexes CHEM PHYS 285 (2-3): 177-193 DEC 15 2002

McGuinness DS, Yates BF, Cavell KLJ Theoretical study of methyl-Pd-II N-heterocyclic silylene and germylene complexes: Comparisons to N-heterocyclic carbene reactivity ORGANOMETALLICS 21 (24): 5408-5414 NOV 25 2002

Ivanov SA, Nichiporuk RV, Mednikov EG, et al. First high-nuclearity thallium-palladium carbonyl phosphine cluster, [Tl2Pd12(CO)(9)(PEt3)(9)](2+), and its initial mistaken identity as the unknown Au2Pd12 analogue: structure-to-synthesis approach concerning its formation J CHEM SOC DALTON (22): 4116-4127 2002

Klein RA Electron density topological analysis of hydrogen bonding in glucopyranose and hydrated glucopyranose J AM CHEM SOC 124 (46): 13931-13937 NOV 20 2002

Temprado M, Roux MV, Jimenez P, et al. Experimental and computational thermochemistry of 2-and 3-thiophenecarboxylic acids J PHYS CHEM A 106 (46): 11173-11180 NOV 21 2002

Kaneti J, de Smet LCPM, Boom R, et al. Computational probes into the basis of silver ion chromatography. II. Silver(I)-olefin complexes J PHYS CHEM A 106 (46): 11197-11204 NOV 21 2002

Konuklar FA, Aviyente V, Lopez MFR Theoretical study on the alkaline and neutral hydrolysis of succinimide derivatives in deamidation reactions J PHYS CHEM A 106 (46): 11205-11214 NOV 21 2002

Akdag A, Carver CM, McKee ML, et al. Theoretical study of 9-beta-D-erythrofuranosyladenine and corresponding carbocyclic analogues. Evidence for a base-activated conformational lock J PHYS CHEM A 106 (46): 11254-11261 NOV 21 2002

Barich DH, Clawson JS, Stueber D, et al. Determination of C-13 chemical shift tensors in the presence of hydrogen bonding and N-14 quadrupolar coupling: p-aminosalicylic acid, isoniazid, and pyrazinamide J PHYS CHEM A 106 (46): 11375-11379 NOV 21 2002

Zhu WL, Liu T, Shen JH, et al. The interaction model between metal cation and tropylium: a quantum chemistry predication CHEM PHYS LETT 366 (3-4): 267-273 DEC 10 2002

Clark DL, Gordon JC, Hay PJ, et al. DFT study of tris(bis(trimethylsilyl)methyl)lanthanum and -samarium ORGANOMETALLICS 21 (23): 5000-5006 NOV 11 2002

Kaupp M, Kopf T, Murso A, et al. Trigonal prismatic structure of tris(butadiene)molybdenum and related complexes revisited: Diolefin or metallacyclopentene coordination? ORGANOMETALLICS 21 (23): 5021-5028 NOV 11 2002

Kimball DB, Weakley TJR, Herges R, et al. Deciphering the mechanistic dichotomy in the cyclization of 1-(2-ethynylphenyl)-3,3-dialkyltriazenes: Competition between pericyclic and pseudocoarctate pathways J AM CHEM SOC 124 (45): 13463-13473 NOV 13 2002

Veiros LF, da Piedade MEM On the transferability of Ir-I bond enthalpies between [Ir(mu-(SBu)-Bu-t)(I)(2)(CO)(2)](2) and trans-[Ir(X)(I)(2)(CO)(PPh3)(2)] (X = F, Cl, Br, I) complexes J ORGANOMET CHEM 662 (1-2): 105-111 NOV 15 2002

Hollingsworth CA, Seybold PG, Hadad CM Substituent effects on the electronic structure and pK(a) of benzoic acid INT J QUANTUM CHEM 90 (4-5): 1396-1403 NOV-DEC 2002

Mo O, Yanez M, Guillemin JC, et al. The gas-phase acidity of HCP, CH3CP, HCAs, and CH3CAs: An unexpected enhanced acidity of the methyl group CHEM-EUR J 8 (21): 4919-4924 NOV 4 2002

Dolgushin G, Nikitin P, Dyachkova S, et al. Cl-35 NQR Spectra of alkylsulfanylchloracetylenes. The nature of the Cl-C-sp bond ARKIVOC 2: 150-159 Part 9 2001

Topf C, Clark T, Heinemann FW, et al. Ambiphilicity: A characteristic reactivity principle of pi-bound phosphorus heterocycles ANGEW CHEM INT EDIT 41 (21): 4047-4052 2002

Wang ZX, Schleyer PYR Planar hypercoordinate carbons joined: Wheel-shaped molecules with C-C axles ANGEW CHEM INT EDIT 41 (21): 4082-4085 2002

Deya PM, Frontera A, Suner GA, et al. Internal rotation in squaramide and related compounds. A theoretical ab initio study THEOR CHEM ACC 108 (3): 157-167 SEP 2002

Lin CL, Chu SY Comparative study between carbonic and sulfurous acids for dissociation reaction J CHIN CHEM SOC-TAIP 49 (5): 777-781 OCT 2002

Cuevas G, Juaristi E Manifestation of stereoelectronic effects on the calculated carbon-hydrogen bond lengths and one bond (1)J(C-H) NMR coupling constants in cyclohexane, six-membered heterocycles, and cyclohexanone derivatives J AM CHEM SOC 124 (44): 13088-13096 NOV 6 2002

Grigorenko BL, Nemukhin AV, Topol IA, et al. Modeling of biomolecular systems with the quantum mechanical and molecular mechanical method based on the effective fragment potential technique: Proposal of flexible fragments J PHYS CHEM A 106 (44): 10663-10672 NOV 7 2002

Vorobyov I, Yappert MC, DuPre DB Energetic and topological analyses of cooperative sigma H- and pi H-bonding interactions J PHYS CHEM A 106 (44): 10691-10699 NOV 7 2002

Winget P, Thompson JA, Xidos JA, et al. Charge Model 3: A class IV charge model based on hybrid density functional theory with variable exchange J PHYS CHEM A 106 (44): 10707-10717 NOV 7 2002

Tobisch S The nature of the monomer insertion step in the allylnickel(II)-catalyzed 1,4-polymerization of 1,3-butadiene: sigma-allyl-insertion mechanism versus pi-allyl-insertion mechanism CHEM-EUR J 8 (20): 4756-4766 OCT 18 2002

Bharatam PV, Amita Negative hyperconjugative interactions in S-nitrosothiols: a theoretical study TETRAHEDRON LETT 43 (46): 8289-8291 NOV 11 2002

Csampai A, Simo M, Szlavik Z, et al. Preparative and theoretical study on chain length-dependence and substrate selectivity in the cycloalkylation of condensed [1,2,4]triazolo[4,3-b]pyridazine-6(5H)-one-3(2H)-thiones TETRAHEDRON 58 (44): 8963-8972 OCT 28 2002

Mundy CJ, Colvin ME, Quong AA Irradiated guanine: A Car-Parrinello molecular dynamics study of dehydrogenation in the presence of an OH radical J PHYS CHEM A 106 (43): 10063-10071 OCT 31 2002

Manard MJ, Bushnell JE, Bernstein SL, et al. Origin of bonding interactions in Cu-2(+)(H-2)(n) clusters: An experimental and theoretical investigation J PHYS CHEM A 106 (42): 10027-10032 OCT 24 2002

Mikami K, Aikawa K, Yusa Y, et al. Tropos or atropos? That is the question! SYNLETT (10): 1561-1578 OCT 2002

Vyater A, Wagner C, Merzweiler K, et al. Reactivity of platina-beta-diketones with 1,4-diazabuta-1,3-dienes: Synthesis and characterization of acylplatinum(II) complexes with RN=CMeCMe=NR and RN(H)CH=CHN(R)C(O)Me ligands ORGANOMETALLICS 21 (21): 4369-4376 OCT 14 2002

Sasanuma Y, Hayashi Y, Matoba H, et al. Conformational analysis of poly(propylene sulfide) MACROMOLECULES 35 (21): 8216-8226 OCT 8 2002

Lee HJ, Song JW, Choi YS, et al. A theoretical study of conformational properties of N-methyl azapeptide derivatives J AM CHEM SOC 124 (40): 11881-11893 OCT 9 2002

Wang ZX, Schleyer PV The theoretical design of neutral planar tetracoordinate carbon molecules with C(C)(4) substructures J AM CHEM SOC 124 (40): 11979-11982 OCT 9 2002

Korzeniowska-Sobczuk A, Hug GL, Carmichael I, et al. Spectral, kinetics, and theoretical studies of radical cations derived from thioanisole and its carboxylic derivative J PHYS CHEM A 106 (40): 9251-9260 OCT 10 2002

Galiano L, Alcami M, Mo O, et al. Gas-phase chemistry of ethyl and vinyl amines, phosphines, and arsines: A DFT study of the structure and stability of their Cu+ complexes J PHYS CHEM A 106 (40): 9306-9312 OCT 10 2002

Alkorta I, Elguero J, Mo O, et al. Ab initio study of the structural, energetic, bonding, and IR spectroscopic properties of complexes with dihydrogen

bonds J PHYS CHEM A 106 (40): 9325-9330 OCT 10 2002

Boutreau L, Toulhoat P, Tortajada J, et al. Reactions between glycolic acid and Cu+ in the gas phase. An experimental and theoretical study J PHYS CHEM A 106 (40): 9359-9368 OCT 10 2002

Ponec R, Girones X Chemical structures from the analysis of domain-averaged Fermi holes. Hypervalence and the nature of bonding in isocoordinated molecules SF6 and CLi6 J PHYS CHEM A 106 (41): 9506-9511 OCT 17 2002

Vollmer JM, Kandalam AK, Curtiss LA Lithium-benzene sandwich compounds: A quantum chemical study J PHYS CHEM A 106 (41): 9533-9537 OCT 17 2002

Papai I, Schubert G, Hannachi Y, et al. (2)A ' and (2)A '' energy surfaces for the Sc+CO2 -> ScO+CO reaction J PHYS CHEM A 106 (41): 9551-9557 OCT 17 2002

Wang YX, Balbuena PB Associations of lithium alkyl dicarbonates through O center dot center dot center dot Li center dot center dot center dot O interactions J PHYS CHEM A 106 (41): 9582-9594 OCT 17 2002

Fabian WMF Site of nucleophilic attack and ring opening of five-membered heterocyclic 2,3-diones: A density functional theory study J ORG CHEM 67 (21): 7475-7482 OCT 18 2002

Monajjemi M, Haeri HH, Azad MT Theoritical ab initio study of internal rotation barriers, structures stabilities and population of formamide J CHEM RES-S (8): 403-406 AUG 2002

Rasul G, Prakash GKS, Olah GA DFT investigation of the tri(amino)amine N(NH2)(3)(2+) and the tri(azido)amine N(N-3)(3)(2+) dications and related mixed amino(azido)ammoniurn ions (N-3)(x)N(NH2)(4-x)(+) (x=0-4) INORG CHEM 41 (21): 5589-5592 OCT 21 2002

Li M, Xie RG, Tian AM Ab initio study on enantioselective reduction of ketones catalyzed by thiazolidino [3,4-c] oxazaborolidines CHINESE J CHEM 20 (10): 983-989 OCT 2002

Bultinck P, Carbo-Dorca R Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix CHEM PHYS LETT 364 (3-4): 357-362 OCT 4 2002

Deubel DV Orbital symmetry as a tool for understanding the bonding in Krossing's cation J AM CHEM SOC 124 (41): 12312-12318 OCT 16 2002

Hobza P N-H center dot center dot center dot F improper blue-shifting H-bond INT J QUANTUM CHEM 90 (3): 1071-1074 NOV 5 2002

Olbert-Majkut A, Mielke Z, Wieczorek R, et al.

Matrix isolation and DFT studies of nitrous acid complexes with nitrogen dioxide INT J QUANTUM CHEM 90 (3): 1140-1150 NOV 5 2002

Habeck CM, Lehnert N, Nather C, et al. Mo/W-N-2 and -N2H2 complexes with trans nitrile ligands: electronic structure, spectroscopic properties and relevance to nitrogen fixation INORG CHIM ACTA 337: 11-31 SEP 26 2002

Welk ME, Norquist AJ, Arnold FP, et al. Out-of-center distortions in d(0) transition metal oxide fluoride anions INORG CHEM 41 (20): 5119-5125 OCT 7 2002

Tomita T, Takahama T, Sugimoto M, et al. Why is the nickel(II) diphenyldiimine complex the best catalyst for polymerization of ethylene in three kinds of cationic nickel(II) complexes, [Ni(CH3)L](+) (L = diphenyldiimine, 2,2 '-bipyridine, or 1,2-diphosphinoethane)? A theoretical study ORGANOMETALLICS 21 (20): 4138-4146 SEP 30 2002

Takahashi M, Sakamoto K Structures and stabilities of heteroatom-substituted disilenes and related compounds: Four-center pi systems ORGANOMETALLICS 21 (20): 4212-4216 SEP 30 2002

Frison G, Sevin A Theoretical study of the bonding between aminocarbene and main group elements J CHEM SOC PERK T 2 (10): 1692-1697 2002

Martin CB, Shi XF, Tsao ML, et al. The photochemistry of riboflavin tetraacetate and nucleosides. A study using density functional theory, laser flash photolysis, fluorescence, UV-Vis, and time resolved infrared spectroscopy J PHYS CHEM B 106 (39): 10263-10271 OCT 3 2002

Wu DY, Ren B, Jiang YX, et al. Density functional study and normal-mode analysis of the bindings and vibrational frequency shifts of the pyridine- M (M = Cu, Ag, Au, Cu+, Ag+, Au+, and Pt) complexes J PHYS CHEM A 106 (39): 9042-9052 OCT 3 2002

Es-sofi A, Serrar C, Ouassas A, et al. Comparative G2(MP2) molecular orbital study of B3H7XH3 and H3BXH3 donor-acceptor complexes (X = N, P, and As) J PHYS CHEM A 106 (39): 9065-9070 OCT 3 2002

Alkorta I, Elguero J Discrimination of hydrogen-bonded complexes with axial chirality J CHEM PHYS 117 (14): 6463-6468 OCT 8 2002

Szefczyk B, Sokalski WA, Leszczynski J Optimal methods for calculation of the amount of intermolecular electron transfer J CHEM PHYS 117 (15): 6952-6958 OCT 15 2002

Liao HY, Chu SY Structural symmetry study of some bis-adduct of an acceptor with two donors INT J QUANTUM CHEM 90 (2): 507-515 OCT 15 2002

Goodman L, Pophristic V, Wang W Does digermane exhibit free rotation? A test of barrier theory INT J QUANTUM CHEM 90 (2): 657-662 OCT 15 2002

Mercero JM, Matxain JM, Lopez X, et al. Aluminum (III) interactions with the side chains of aromatic aminoacids INT J QUANTUM CHEM 90 (2): 859-881 OCT 15 2002

Ren Y, Wolk JL, Hoz S A G2(+) level investigation of the gas-phase identity nucleophilic substitution at neutral oxygen INT J MASS SPECTROM 220 (1): 1-10 SEP 15 2002

Jacob R, Viswanathan S, Malar EJP Towards non-vertical radical cations: Quantum chemical studies on pentafulvene and triafulvene radical cations INDIAN J CHEM B 41 (9): 1923-1928 SEP 2002

Steudel R, Steudel Y, Lentz D Tetraamidosulfurane and its decomposition products - an ab initio MO study EUR J INORG CHEM (10): 2557-2560 OCT 2002

Sakota K, Yamamoto N, Ohashi K, et al. IR-dip and IR-UV hole-burning spectra of jet-cooled 4-aminobenzonitrile-(H2O)(1). Observation of pi-type and sigma-type hydrogen-bonded conformers in the CN site CHEM PHYS 283 (1-2): 209-219 Sp. Iss. SI OCT 1 2002

Xing YM, Xu XF, Chen L, et al. DFT study of inner-sphere electron transfer in a gas-phase S(N)2 reaction at the saturated carbon PHYS CHEM CHEM PHYS 4 (19): 4669-4677 2002

Sava X, Melaimi M, Mezailles N, et al. Cationic diphosphaferrocene gallium dichloride complexes NEW J CHEM 26 (10): 1378-1383 2002

Langella E, Improta R, Barone V Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model J AM CHEM SOC 124 (38): 11531-11540 SEP 25 2002

Boutalib A G2 molecular orbital investigation of H4AlXH3+ (X = N, P, and As) and H4AlYH(2)(+) (Y = O, S, and Se) interactions J PHYS CHEM A 106 (38): 8933-8936 SEP 26 2002

Pacios LF, Lazar Z, Benali B Theoretical study of molecular properties depending on the electron density of benzimidazolone derivatives J MOL STRUC-THEOCHEM 594: 89-100 OCT 11 2002

Rodriguez-Santiago L, Tortajada J Experimental and theoretical studies on the gas phase reactivity of formamide-Ni+ complexes generated by FAB and electrospray ionization INT J MASS SPECTROM 219 (3): 429-443 SEP 1 2002

Ogawa A, Fujimoto H Lewis acidity of gallium halides INORG CHEM 41 (19): 4888-4894 SEP 23 2002

Bruschi M, Giuffreda MG, Luthi HP trans versus geminal electron delocalization in tetra- and diethynylethenes: A new method of analysis CHEM-EUR J 8 (18): 4216-4227 SEP 16 2002

Tretiak S, Mukamel S Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules CHEM REV 102 (9): 3171-3212 SEP 2002

Stueber D, Orendt AM, Facelli JC, et al. Carbonates, thiocarbonates, and the corresponding monoalkyl derivatives: III. The C-13 chemical shift tensors in potassium carbonate, bicarbonate and related monomethyl derivatives SOLID STATE NUCL MAG 22 (1): 29-49 AUG 2002

Thompson JD, Xidos JD, Sonbuchner TM, et al. More reliable partial atomic charges when using diffuse basis sets PHYSCHEMCOMM : 117-134 SEP 9 2002

Bendikov M, Quadt SR, Rabin O, et al. Addition of nucleophiles to silenes. A theoretical study of the effect of substituents on their kinetic stability ORGANOMETALLICS 21 (19): 3930-3939 SEP 16 2002

Kamienska-Trela K, Bernatowicz P, Luttke W, et al. One-bond C-13-C-13 coupling constants in alkyl-substituted cyclopropenes: experimental and theoretical studies MAGN RESON CHEM 40 (10): 640-646 OCT 2002

Nonnenberg C, van der Donk WA, Zipse H Reductive dechlorination of trichloroethylene: A computational study J PHYS CHEM A 106 (37): 8708-8715 SEP 19 2002

Hofmann M, Goll SK Macropolyhedral thiaboranes with unusual arachno subclusters - a computational investigation J ORGANOMET CHEM 657 (1-2): 273-278 SEP 1 2002

Robiette R, Marchand-Brynaert J, Peeters D Influence of diene substitution on transition state stabilization in Diels-Alder reaction J ORG CHEM 67 (19): 6823-6826 SEP 20 2002

Kryachko ES, Zeegers-Huyskens T Theoretical study of the interaction of fluoroform and chloroform with the hydroxide ion J MOL STRUCT 615 (1-3): 251-256 SEP 26 2002

Bock CW, Trachtman M Binding of the two-valence-electron metal ions Sc+, Ti2+, and V3+ to the second-row Hydrides BeH2, BH3, NH3, OH2, and FH: A computational study INORG CHEM 41 (18): 4680-4688 SEP 9 2002

Fleischer H, Schollmeyer D Conformation versus coordination: Synthesis and structural investigations of tellurium(II) dithiolates derived from beta-donor-substituted thiols INORG CHEM 41 (18): 4739-4747 SEP 9 2002

Stueber D, Grant DM C-13 and N-15 chemical shift tensors in adenosine, guanosine dihydrate, 2 '-deoxythymidine, and cytidine J AM CHEM SOC 124 (35): 10539-10551 SEP 4 2002

Frantz S, Hartmann H, Doslik N, et al. Multifrequency EPR study and density functional g-tensor calculations of persistent organorhenium radical complexes J AM CHEM SOC 124 (35): 10563-10571 SEP 4 2002

Salzner U Does the donor-acceptor concept work for designing synthetic metals? 1. Theoretical investigation of poly(3-cyano- 3'-hydroxybithiophene) J PHYS CHEM B 106 (36): 9214-9220 SEP 12 2002

Rodriguez-Otero J, Martinez-Nunez E, Pena-Gallego A, et al. The role of aromaticity in the planarity of lumiflavin J ORG CHEM 67 (18): 6347-6352 SEP 6 2002

Branda MM, Castellani NJ, Tarulli SH, et al. DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination thiosaccharinate electronic structure INT J QUANTUM CHEM 89 (6): 525-534 SEP 20 2002

Gross KC, Seybold PG, Hadad CM Comparison of different atomic charge schemes for predicting pK(a) variations in substituted anilines and phenols INT J QUANTUM CHEM 90 (1): 445-458 OCT 5 2002

Stibr B, Holub J, Bakardjiev M, et al. Phosphacarborane chemistry: The synthesis of the parent phosphadicarbaboranes nido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10](-), and their 10-Cl derivatives - Analogs of the cyclopentadienide anion EUR J INORG CHEM (9): 2320-2326 SEP 2002

Gust KR, Knox JE, Heeg MJ, et al. Synthesis, structure, and molecular orbital calculations of (pyrazolato)vanadium(III) complexes - Understanding eta(2)-pyrazolato ligand coordination on d(2) metal centers EUR J INORG CHEM (9): 2327-2334 SEP 2002

Klapotke TM, Noth H, Schutt T, et al. Mixed chloride/azide complexes of arsenic and antimony EUR J INORG CHEM (9): 2511-2517 SEP 2002

Ruba E, Mereiter K, Schmid R, et al. Selective C-C bond formation between alkynes mediated by the [RuCp(PR3)](+) fragment leading to allyl, butadienyl, and allenyl carbene complexes - An experimental and theoretical study CHEM-EUR J 8 (17): 3948-3961 SEP 2 2002

Sanz P, Yanez M, Mo O The role of chalcogen-chalcogen interactions in the intrinsic basicity and acidity of beta- chalcogenovinyl(thio)aldehydes (=X)-CH=CH-CYH (X = O, S; Y=Se, Te) CHEM-EUR J 8 (17): 3999-4007 SEP 2 2002

Buemi G Ab initio DFT study of the rotation barriers and competitive hydrogen bond energies (in gas phase and water solution) of 2-nitroresorcinol, 4,6-dinitroresorcinol and 2-nitrophenol in their neutral and deprotonated conformations CHEM PHYS 282 (2): 181-195 SEP 1 2002

Simonson T, Calimet N Cys(x)His(y)-Zn2+ interactions: Thiol vs. thiolate coordination PROTEINS 49 (1): 37-48 OCT 1 2002

Joubert L, Popelier PLA The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential

PHYS CHEM CHEM PHYS 4 (18): 4353-4359 2002

Bharatam PV, Moudgil R, Kaur D Lewis donor and acceptor interactions of silylenes: A theoretical study ORGANOMETALLICS 21 (18): 3683-3690 SEP 2 2002

Sakaki S, Sumimoto M, Fukuhara M, et al. Why does the rhodium-catalyzed hydrosilylation of alkenes take place through a modified Chalk-Harrod mechanism? A theoretical study ORGANOMETALLICS 21 (18): 3788-3802 SEP 2 2002

Aboelella NW, Lewis EA, Reynolds AM, et al. Snapshots of dioxygen activation by copper: The structure of a 1 : 1 Cu/O-2 adduct and its use in syntheses of asymmetric bis(mu-oxo) complexes J AM CHEM SOC 124 (36): 10660-10661 SEP 11 2002

Munzarova ML, Sklenar V Three-bond sugar-base couplings in purine versus pyrimidine nucleosides: A DFT study of karplus relationships for (3)J(C2/4-H1 '), and (3)J(C6/8-H1 ') in DNA J AM CHEM SOC 124 (36): 10666-10667 SEP 11 2002

Gung BW, Xue XW, Roush WR The origin of diastereofacial control in allylboration reactions using tartrate ester derived allylboronates: Attractive interactions between the Lewis acid coordinated aldehyde carbonyl group and an ester carbonyl oxygen J AM CHEM SOC 124 (36): 10692-10697 SEP 11 2002

Nemukhin AV, Grigorenko BL, Khriachtchev L, et al. Intermolecular complexes of HXeOH with water: Stabilization and destabilization effects J AM CHEM SOC 124 (36): 10706-10711 SEP 11 2002

Sproviero EM, Burton G Stereoelectronic contributions to long-range H-1-H-1 coupling constants J PHYS CHEM A 106 (34): 7834-7843 AUG 29 2002

Bultinck P, Langenaeker W, Lahorte P, et al. The electronegativity equalization method II: Applicability of different atomic charge schemes J PHYS CHEM A 106 (34): 7895-7901 AUG 29 2002

Tuzun NS, Aviyente V A computational study on the substituent effect of diallylamine monomers in their cyclopolymerization reactions J PHYS CHEM A 106 (35): 8184-8190 SEP 5 2002

Espinosa E, Alkorta I, Elguero J, et al. From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H center dot center dot center dot F-Y systems J CHEM PHYS 117 (12): 5529-5542 SEP 22 2002

Cui Q, Guo H, Karplus M Combining ab initio and density functional theories with semiempirical methods J CHEM PHYS 117 (12): 5617-5631 SEP 22 2002

Domingo LR, Asensio A, Arroyo P Density functional theory study of the Lewis acid-catalyzed Diels-Alder reaction of nitroalkenes with vinyl ethers using aluminum derivatives J PHYS ORG CHEM 15 (9): 660-666 SEP 2002

Giju KT, Roszak S, Leszczynski J A theoretical study of protonated argon clusters: ArnH+ (n=1-7) J CHEM PHYS 117 (10): 4803-4809 SEP 8 2002

Masamura M Structures, energetics, and spectra of OH-(H2O)(n) and SH-(H2O)(n) clusters, n=1-5: Ab initio study J CHEM PHYS 117 (11): 5257-5263 SEP 15 2002

Jemmis ED, Jayasree EG The relation between polyhedral borane sandwiches and endohedral complexes; The electronic structure and stability of X@YmB(n)Hn+m(q) (X = He, Ne, Li, Be; Y = B, C, Si; m=0-3; n=12-9; q = -2 to +2), (C2B4H6)(2)X-q (X = Li, Al, Si; q = -3, -1, 0) and X-2@B17H17q . . . COLLECT CZECH CHEM C 67 (7): 965-990 2002

Bzhezovskii VM, Kapustin EG Intramolecular interactions in anisole, thioanisole, and selenoanisole. Application of natural bond orbitals method RUSS J ORG CHEM+ 38 (4): 564-572 APR 2002

Kurtkaya S, Barone V, Peralta JE, et al. On the capriciousness of the FCCF Karplus curve J AM CHEM SOC 124 (33): 9702-9703 AUG 21 2002

Richardson NA, Wesolowski SS, Schaefer HF Electron affinity of the guanine-cytosine base pair and structural perturbations upon anion formation J AM CHEM SOC 124 (34): 10163-10170 AUG 28 2002

Nazmutdinov RR, Glukhov DV, Tsirlina GA, et al. Molecular description of the persulfate ion reduction on a mercury electrode RUSS J ELECTROCHEM+ 38 (7): 720-731 JUL 2002

Sulimov VB, Sushko PV, Edwards AH, et al. Asymmetry and long-range character of lattice deformation by neutral oxygen vacancy in alpha-quartz PHYS REV B 66 (2): art. no. 024108 JUL 1 2002

Wurthner F, Yao S, Debaerdemaeker T, et al. Dimerization of merocyanine dyes. Structural and energetic characterization of dipolar dye aggregates and implications for nonlinear optical materials J AM CHEM SOC 124 (32): 9431-9447 AUG 14 2002

Li XS, Liu L, Schlegel HB On the physical origin of blue-shifted hydrogen bonds J AM CHEM SOC 124 (32): 9639-9647 AUG 14 2002

Matta CF, Hernandez-Trujillo J, Bader RFW Proton spin-spin coupling and electron delocalization J PHYS CHEM A 106 (32): 7369-7375 AUG 15 2002

Lamsabhi M, Esseffar M, Bouab W, et al. Gas-phase basicity of 2,7-dimethyl-[1,2,4]-triazepine thio derivatives J PHYS CHEM A 106 (32): 7383-7389 AUG 15 2002

Csonka GI, Ruzsinszky A, Olah J, et al. Organizing atomic partial charges into a database J MOL STRUC-THEOCHEM 589: 1-5 AUG 16 2002

Castro AT, Figueroa-Villar JD

Molecular structure, conformational analysis and charge distribution of pralidoxime: Ab initio and DFT studies INT J QUANTUM CHEM 89 (3): 135-146 AUG 15 2002

Kryachko ES, Tishchenko O, Nguyen MT Mechanism of the oxidation reaction of Cu with N2O via nonadiabatic electron transfer INT J QUANTUM CHEM 89 (4): 329-340 Sp. Iss. SI SEP 5 2002

Bachler V, Olbrich G, Neese F, et al. Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two omicron-semiquinonato type ligands INORG CHEM 41 (16): 4179-4193 AUG 12 2002

Chen DM, Liu X, He TJ, et al. Density functional theory study on the geometric, electronic and vibrational structures of alkali metal porphyrin complexes CHEM PHYS LETT 361 (1-2): 106-114 JUL 24 2002

Frunzke J, Lein M, Frenking G Structures, metal-ligand bond strenght, and bonding analysis of ferrocene derivatives with group-15 heteroligands Fe(eta(5)-E-5)(2) and FeCp(eta(5)-E-5) (E = N, P, As, Sb). A theoretical study ORGANOMETALLICS 21 (16): 3351-3359 AUG 5 2002

Khandogin J, York DM Quantum mechanical characterization of nucleic acids in solution: A linear-scaling study of charge fluctuations in DNA and RNA J PHYS CHEM B 106 (31): 7693-7703 AUG 8 2002

Domingo LR, Andres J, Alves CN A DFT study of the molecular mechanisms of the Diels-Alder reaction between cyclopentadiene and 3-phenyl-1-(2-pyridyl)-2-propen-1-one - Role of the Zn2+ Lewis acid catalyst and water solvent EUR J ORG CHEM (15): 2557-2564 AUG 2002

Calhorda MJ, Costa PJ The H center dot center dot center dot H interaction in the solid state structure of HMn(CO)(5) CRYSTENGCOMM : 368-372 JUL 18 2002

Spanget-Larsen J Electronic states of 1,6,6a lambda(4)-trithiapentalene and its 2,5-dimethyl and 2,5-diphenyl derivatives. Ultraviolet-visible linear dichroism spectroscopy and time-dependent density functional theory calculations SPECTROCHIM ACTA A 58 (10): 2245-2255 AUG 2002

Nesterova EG, Minyaev RM, Minkin VI Intramolecular hypervalent X <- X interaction in mono- and bicyclic heteroelement compounds containing Se and Te atoms RUSS J ORG CHEM+ 38 (3): 443-449 MAR 2002

Ermilov AY, Avdei AV, Evtushenko EG, et al. Molecular modeling of isomorphous substitution of rhodium for tungsten in a scheelite crystal lattice RUSS J INORG CHEM+ 47 (7): 1008-1012 JUL 2002

Moudgil R, Bharatam PV, Kaur R, et al. Theoretical studies on electron delocalisation in selenourea P INDIAN AS-CHEM SCI 114 (3): 223-230 JUN 2002

Kraka E, Cremer D Mechanism and dynamics of organic reactions: 1,2-H shift in methylchlorocarbene

J PHYS ORG CHEM 15 (8): 431-447 AUG 2002

Schepers T, Michl J Optimized ladder C and ladder H models for sigma conjugation: chain segmentation in polysilanes J PHYS ORG CHEM 15 (8): 490-498 AUG 2002

Maksic ZB, Glasovac Z, Despotovic I Predicted high proton affinity of poly-2,5-dihydropyrrolimines - the aromatic domino effect J PHYS ORG CHEM 15 (8): 499-508 AUG 2002

Mo O, Yanez M, Gal JF, et al. Vinyl- and ethynyisilanes, -germanes and -stannanes. A new case of dissociative proton attachments J PHYS ORG CHEM 15 (8): 509-513 AUG 2002

Gerken M, Boatz JA, Kornath A, et al. The F-19 NMR shifts are not a measure for the nakedness of the fluoride anion J FLUORINE CHEM 116 (1): 49-58 JUL 28 2002

De Proft F, Van Alsenoy C, Peeters A, et al. Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density J COMPUT CHEM 23 (12): 1198-1209 SEP 2002

Fleischer H, Dienes Y, Schollmeyer D Tellurium(IV) tetraalkoxides and chlorotellurium(IV) alkoxides derived from beta-donor alcohols EUR J INORG CHEM (8): 2073-2081 AUG 2002

Iwaoka M, Takemoto S, Okada M, et al. Weak nonbonded S center dot center dot center dot X (X=O, N, and S) interactions in proteins. Statistical and theoretical studies. B CHEM SOC JPN 75 (7): 1611-1625 JUL 2002

Thanikaivelan P, Padmanabhan J, Subramanian V, et al. Chemical reactivity and selectivity using Fukui functions: basis set and population scheme dependence in the framework of B3LYP theory THEOR CHEM ACC 107 (6): 326-335 JUN 2002

Gruner B, Hnyk D, Cisarova I, et al. Phosphaborane chemistry. Syntheses and calculated molecular structures of mono- and di-chloro derivatives of 1,2-diphospha-closo-dodecaborane(10) J CHEM SOC DALTON (15): 2954-2959 2002

Hu SW, Kim J, Tarakeshwar P, et al. Insights into the nature of SiH4-BH3 complex: Theoretical investigation of new mechanistic pathways involving SiH3 center dot and BH4 center dot radicals J PHYS CHEM A 106 (29): 6817-6822 JUL 25 2002

Kryachko ES, Zeegers-Huyskens T Theoretical study of the CH center dot center dot center dot X- interaction of fluoromethanes and chloromethanes with fluoride, chloride, and hydroxide anions J PHYS CHEM A 106 (29): 6832-6838 JUL 25 2002

Sierraalta A, Anez R, Brussin MR Theoretical study of the interaction of NO2 molecule with a metal-zeolite model (metal=Cu, Ag, Au) J PHYS CHEM A 106 (29): 6851-6856 JUL 25 2002

Kwon O, Almond PM, McKee ML

Structures and reactions of P2N2: A hybrid of elemental N-2 and P-4? J PHYS CHEM A 106 (29): 6864-6870 JUL 25 2002

Choo J, Kim S, Joo H, et al. Molecular structures of (trifluoromethyl)iodine dihalides CF3IX2 (X = F, Cl): ab initio and DFT calculations J MOL STRUC-THEOCHEM 587: 1-8 JUL 5 2002

Robiette R, Marchand-Brynaert J, Peeters D Theoretical study of the influence of phosphonate substituents on Diels-Alder reactions J MOL STRUC-THEOCHEM 587: 159-169 JUL 5 2002

Kawahara S, Uchimaru T Theoretical investigation on the substitution effect of the hydrogen bond energy of the Watson-Crick type base pair between substituted 1-methyluracil and 9-methyladenine J MOL STRUC-THEOCHEM 588: 29-35 JUL 26 2002

Liu YD, Yiu PG, Guan J, et al. Structures and stability of N-11(+) and N-11(-) clusters J MOL STRUC-THEOCHEM 588: 37-43 JUL 26 2002

Chaban GM, Huo WM, Lee TJ Theoretical study of infrared and Raman spectra of hydrated magnesium sulfate salts J CHEM PHYS 117 (6): 2532-2537 AUG 8 2002

Siu CK, Liu ZF Ab initio studies on the mechanism of the size-dependent hydrogen-loss reaction in Mg+(H2O)(n) CHEM-EUR J 8 (14): 3177-3186 JUL 15 2002

Fujii T, Ikeda T, Mikami T, et al. Synthesis and structure of (MeN)Ph2S = C = SPh2(NMe) ANGEW CHEM INT EDIT 41 (14): 2576-+ 2002

Saeys M, Reyniers MF, Marin GB, et al. Density functional study of the adsorption of 1,4-cyclohexadiene on Pt(111): origin of the C-H stretch red shift SURF SCI 513 (2): 315-327 JUL 20 2002

Sun Q, Wang Q, Briere TM, et al. First-principles calculations of metal stabilized Si-20 cages PHYS REV B 65 (23): art. no. 235417 JUN 15 2002

Pott T, Jutzi P, Kaim W, et al. Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions ORGANOMETALLICS 21 (15): 3169-3172 JUL 22 2002

Raubenheimer HG, Esterhuysen MW, Timoshkin A, et al. Electrophilic addition of Ph3PAu+ to anionic alkoxy Fischer-type carbene complexes: A novel approach to metal-stabilized bimetallic vinyl ether complexes ORGANOMETALLICS 21 (15): 3173-3181 JUL 22 2002

Kraka E, Cremer D, Koller J, et al. Peculiar structure of the HOOO- anion J AM CHEM SOC 124 (28): 8462-8470 JUL 17 2002

Popelier PLA, Joubert L The elusive atomic rationale for DNA base pair stability

J AM CHEM SOC 124 (29): 8725-8729 JUL 24 2002

Leon LA, Notario R, Quijano J, et al. Structures and enthalpies of formation in the gas phase of the most toxic polychlorinated dibenzo-p-dioxins. A DFT study J PHYS CHEM A 106 (28): 6618-6627 JUL 18 2002

Dakkouri M, Typke V The molecular structure of 1,1-dicyanocyclopentane from gas electron diffraction data and ab initio calculations J MOL STRUCT 612 (2-3): 181-197 Sp. Iss. SI JUL 17 2002

Kuznetsov AE, Boldyrev AI Peculiar transformation of a nonaromatic Al4Cl4(NH3)(4) into an aromatic Na2Al4Cl4(NH3)(4) INORG CHEM 41 (14): 3596-3598 JUL 15 2002

Yang HQ, Hu CW, Chen YQ, et al. A DFT study on methane activation by MgO ACTA CHIM SINICA 60 (7): 1334-1338 JUL 2002

Takahashi A, Yang RT New adsorbents for purification: Selective removal of aromatics AICHE J 48 (7): 1457-1468 JUL 2002

Koltunov KY, Prakash GKS, Rasul G, et al. Superacid catalyzed reactions of 5-amino-1-naphthol with benzene and cyclohexane TETRAHEDRON 58 (27): 5423-5426 JUL 1 2002

Frenking G, Wichmann K, Frohlich N, et al. Nature of the metal-ligand bond in M(CO)(5)PX3 complexes (M = Cr, Mo, W; X = H, Me, F, Cl): Synthesis, molecular structure, and quantum-chemical calculations ORGANOMETALLICS 21 (14): 2921-2930 JUL 8 2002

Clawson JS, Strohmeier M, Stueber D, et al. N-15 chemical shift tensors of beta-HMX J PHYS CHEM A 106 (26): 6352-6357 JUL 4 2002

Wiberg KB Substituent effects on the acidity of weak acids. 2. Calculated gas-phase acidities of substituted benzoic acids J ORG CHEM 67 (14): 4787-4794 JUL 12 2002

Bobrowski M, Liwo A, Oldziej S, et al. Ab initio study of the mechanism of singlet-dioxygen addition to hydroxyaromatic compounds: Negative evidence for the involvement of peroxa and endoperoxide intermediates J COMPUT CHEM 23 (11): 1076-1089 AUG 2002

Hnyk D, Holub J Two forgotten ten-vertex arachno triheteroboranes: arachno-5,6,9-C2SB7H11 and arachno-5,6,9-C3B7H13, their molecular structure determination by ab initio/nmr approach and synthesis of the thiacarbaborane COLLECT CZECH CHEM C 67 (6): 813-821 2002

Silvi B, Kryachko ES, Tishchenko O, et al. Key properties of monohalogen substituted phenols: interpretation in terms of the electron localization function MOL PHYS 100 (11): 1659-1675 JUN 2002

Takahashi M, Veszpremi T, Sakamoto K, et al. Role of initial complexes in 1,2-addition reactions of disilene derivatives

MOL PHYS 100 (11): 1703-1712 JUN 2002

Quijano J, Notario R, Chamorro E, et al. Theoretical study of the gas-phase decomposition of neutral alpha-amino acid ethyl esters. Part 1 - The elimination of N,N-dimethylglycine ethyl ester and ethyl 1-piperidineacetate J PHYS ORG CHEM 15 (7): 413-419 JUL 2002

Rico JF, Lopez R, Ema I, et al. Analysis of the molecular density: STO densities J CHEM PHYS 117 (2): 533-540 JUL 8 2002

Zierkiewicz W, Michalska D, Havlas Z, et al. Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH center dot center dot center dot OH2 and XH center dot center dot center dot OH2 complexes (X = F, Cl, Br, I): A correlated ab initio study CHEMPHYSCHEM 3 (6): 511-+ JUN 17 2002

Queralt JJ, Andres J, Canle M, et al. A joint theoretical and kinetic investigation on the fragmentation of (N-halo)-2-amino cycloalkanecarboxylates CHEM PHYS 280 (1-2): 1-14 JUN 15 2002

Bachrach SM, Hayes JM, Dao T, et al. Density functional theory gas- and solution-phase study of nucleophilic substitution at di- and trisulfides THEOR CHEM ACC 107 (5): 266-271 MAY 2002

Tishchenko O, Kryachko ES, Nguyen MT Theoretical vibrational analysis of monohalogenated phenols SPECTROCHIM ACTA A 58 (9): 1951-1969 JUL 2002

Panek JA, Latajka Z, Lundell J DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules PHYS CHEM CHEM PHYS 4 (12): 2504-2510 2002

Ullrich S, Tong X, Tarczay G, et al. Hydration of a cationic amide group: a ZEKE spectroscopic study of trans-formanilide H2O PHYS CHEM CHEM PHYS 4 (13): 2897-2903 2002

Hubner G, Rauhut G, Stoll H, et al. FTIR measurements and quantum chemical calculations of ethylene adsorbed on CuNaY PHYS CHEM CHEM PHYS 4 (13): 3112-3121 2002

Hanusa TP New developments in the cyclopentadienyl chemistry of the alkaline-earth metals ORGANOMETALLICS 21 (13): 2559-2571 JUN 24 2002

Doux M, Bouet C, Mezailles N, et al. Synthesis and molecular structure of a palladium complex containing a lambda(5)-phosphinine-based SPS pincer ligand ORGANOMETALLICS 21 (13): 2785-2788 JUN 24 2002

Andrews L, Wang XF Infrared spectrum of the novel electron-deficient BH4 radical in solid neon J AM CHEM SOC 124 (25): 7280-7281 JUN 26 2002

Delanoye SN, Herrebout WA, van der Veken BJ Improper or classical hydrogen bonding? A comparative cryosolutions infrared study of the complexes of HCClF2,

HCCl2F, and HCCl3 with dimethyl ether J AM CHEM SOC 124 (25): 7490-7498 JUN 26 2002

Claes L, Francois JP, Deleuze MS From sulfoxide precursors to model oligomers of conducting polymers J AM CHEM SOC 124 (25): 7563-7572 JUN 26 2002

Musashi Y, Sakaki S Theoretical study of rhodium(III)-catalyzed hydrogenation of carbon dioxide into formic acid. Significant differences in reactivity among rhodium(III), rhodium(I), and ruthenium(II) complexes J AM CHEM SOC 124 (25): 7588-7603 JUN 26 2002

Alkorta I, Wentrup C, Elguero J A theoretical study of the origin of rotational barriers in push-pull ethylenes J MOL STRUC-THEOCHEM 585: 27-34 MAY 17 2002

Kleinpeter E, Taddei F Long-range substituent influence on the equatorial/axial conformational equilibrium of cyclohexanol and cyclohexanthiol esters J MOL STRUC-THEOCHEM 585: 223-237 MAY 17 2002

Stone JA, Su T, Vukomanovic D The formation and collisionally activated dissociation of gas-phase singly and doubly charged Mg/DMSO complexes INT J MASS SPECTROM 216 (3): 219-238 MAY 15 2002

Choo J, Kim S, Kwon Y Theoretical molecular structures for weakly bound complexes HX center dot center dot center dot center dot SO3 (X=F, Cl, Br): ab initio and DFT calculations CHEM PHYS LETT 358 (1-2): 121-129 MAY 24 2002

Branchadell V, Moreno-Manas M, Pleixats R Theoretical study on the regioselectivity of nucleophilic attack in silyl-substituted (diphosphino)(eta(3)- allyl)palladium cations ORGANOMETALLICS 21 (12): 2407-2412 JUN 10 2002

Iron MA, Lo HC, Martin JML, et al. TpPtMe(H)(2): Why is there H/D scrambling of the methyl group but not methane loss? J AM CHEM SOC 124 (24): 7041-7054 JUN 19 2002

Nakamura E, Yoshikai N, Yamanaka M Mechanism of C-H bond activation/C-C bond formation reaction between diazo compound and alkane catalyzed by dirhodium tetracarboxylate J AM CHEM SOC 124 (24): 7181-7192 JUN 19 2002

Martin CB, Tsao ML, Hadad CM, et al. The reaction of triplet flavin with indole. A study of the cascade of reactive intermediates using density functional theory and time resolved infrared spectroscopy J AM CHEM SOC 124 (24): 7226-7234 JUN 19 2002

Frison G, Mathey F, Sevin A Electronegativity versus lone pair shape: A comparative study of phosphaferrocenes and azaferrocenes J PHYS CHEM A 106 (23): 5653-5659 JUN 13 2002

Kovacs A, Szabo A, Nemcsok D, et al. Blue-shifting C-H center dot center dot center dot X (X = O, halogen) hydrogen bonds in the dimers of

formaldehyde derivatives J PHYS CHEM A 106 (23): 5671-5678 JUN 13 2002

Simon S, Sodupe M, Bertran J Isomerization versus fragmentation of glycine radical cation in gas phase J PHYS CHEM A 106 (23): 5697-5702 JUN 13 2002

Choi JY, Kim CK, Kim CK, et al. High level ab initio study of thermal 1,3-sigmatropic shift in CH2=CHCH2X with X = BH2, NH2, and CH3 J PHYS CHEM A 106 (23): 5709-5715 JUN 13 2002

Koltunov KY, Prakash GKS, Rasul G, et al. Reactions of 5-, 6-, 7-, 8-hydroxyquinolines and 5-hydroxyisoquinoline with benzene and cyclohexane in superacids J ORG CHEM 67 (12): 4330-4336 JUN 14 2002

Kovacs A Chemical vapor deposition of gallium nitride from the GaCl3+NH3 system. Theoretical study of the structure and thermodynamics of potential intermediates formed in the gaseous phase INORG CHEM 41 (12): 3067-3075 JUN 17 2002

Han JG, Xiao CY, Hagelberg F Geometric and electronic structure of WSiN(N = 1-6, 12) clusters STRUCT CHEM 13 (2): 173-191 APR 2002

Lamsabhi AM, El Messaoudi T, Esseffar M, et al. Prototropic tautomerism of 3,5-(oxo/thioxo) derivatives of 2,7-dimethyl-1,2,4-triazepines NEW J CHEM 26 (6): 711-719 2002

Liptak MD, Gross KC, Seybold PG, et al. Absolute pK(a) determinations for substituted phenols J AM CHEM SOC 124 (22): 6421-6427 JUN 5 2002

Dudev T, Lim C Factors governing the protonation state of cysteines in proteins: An ab initio/CDM study J AM CHEM SOC 124 (23): 6759-6766 JUN 12 2002

Domingo LR, Aurell MJ, Perez P, et al. Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions TETRAHEDRON 58 (22): 4417-4423 MAY 27 2002

Macias-Ruvalcaba N, Cuevas G, Gonzalez I, et al. Relationship between molecular structure and electron targets in the electroreduction of benzocarbazolediones and anilinenaphthoquinones. Experimental and theoretical study J ORG CHEM 67 (11): 3673-3681 MAY 31 2002

Oh HK, Ku MH, Lee HW, et al. Nucleophilic substitution reactions of aryl dithioacetates with pyridines in acetonitrile J ORG CHEM 67 (11): 3874-3877 MAY 31 2002

Cypryk M, Apeloig Y Mechanism of the acid-catalyzed Si-O bond cleavage in siloxanes and siloxanols. A theoretical study ORGANOMETALLICS 21 (11): 2165-2175 MAY 27 2002

Jemmis ED, Phukan AK, Giju KT Dependence of the structure and stability of cyclocumulenes and cyclopropenes on the replacement of the CH2

group by titanocene and zirconocene: A density functional theory study ORGANOMETALLICS 21 (11): 2254-2261 MAY 27 2002

Dakkouri M, Grosser M The gas-phase molecular structure of 1,1-diethynylsilacyclobutane as determined by means of electron diffraction and ab initio calculations J MOL STRUCT 610 (1-3): 159-174 JUN 3 2002

Dega-Szafran Z, Katrusiak A, Szafran M The influence of charges and hydrogen bond on the conformation of zwitterionic 3-(2-hydroxyalkyl-pyridinium)-propionates and their hydrobromides J MOL STRUCT 610 (1-3): 229-240 JUN 3 2002

Suarez D, Brothers EN, Merz KM Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis BIOCHEMISTRY-US 41 (21): 6615-6630 MAY 28 2002

Domingo LR A density functional theory study for the Diels-Alder reaction between N-acyl-1-aza-1,3-butadienes and vinylamines. Lewis acid catalyst and solvent effects TETRAHEDRON 58 (19): 3765-3774 MAY 6 2002

Priefer R, Lee YJ, Barrios F, et al. Dicublyl disulfide J AM CHEM SOC 124 (20): 5626-5627 MAY 22 2002

Tafipolsky M, Scherer W, Ofele K, et al. Electron delocalization in acyclic and N-heterocyclic carbenes and their complexes: A combined experimental and theoretical charge-density study J AM CHEM SOC 124 (20): 5865-5880 MAY 22 2002

Markham GD, Glusker JP, Bock CW The arrangement of first- and second-sphere water molecules in divalent magnesium complexes: Results from molecular orbital and density functional theory and from structural crystallography J PHYS CHEM B 106 (19): 5118-5134 MAY 16 2002

Bendikov M, Apeloig Y, Bukalov S, et al. The raman, ultraviolet, and infrared spectra and the J(Si=C) NMR coupling constant of the stable silene (t-BuMe2Si)(Me3Si)Si=2-Ad. Manifestations of the Si=C double bond J PHYS CHEM A 106 (19): 4880-4885 MAY 16 2002

Mori H, Kugisaki H, Inokuchi Y, et al. LIF and IR dip spectra of jet-cooled p-aminophenol-M (M = CO, N-2): Hydrogen-bonded or van der Waals-bonded structure? J PHYS CHEM A 106 (19): 4886-4890 MAY 16 2002

Martinez AG, Vilar ET, Fraile AG, et al. A computational and experimental study on the relative stabilities of cis and trans isomers of N-alkylamides in gas phase and in solution J PHYS CHEM A 106 (19): 4942-4950 MAY 16 2002

Dubnikova F, Kosloff R, Zeiri Y, et al. Novel approach to the detection of triacetone triperoxide (TATP): Its structure and its complexes with ions J PHYS CHEM A 106 (19): 4951-4956 MAY 16 2002

Farlow RA, Thamattoor DM, Sunoj RB, et al.

Rearrangement pathways of 2-hydroxy-2-methylpropylidene: An experimental and computational study J ORG CHEM 67 (10): 3257-3265 MAY 17 2002

Branda MM, Peralta JE, Castellani NJ, et al. Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide SURF SCI 504 (1-3): 235-243 APR 20 2002

Weiss D, Winter M, Merz K, et al. Synthesis, structure and bonding situation of [(dcpe)Pt(InCp*)(2)] and {(dcpe)Pt[GaC(SiMe3)(3)](2)} - two novel examples of platinum complexes of low valent Group 13 metal species POLYHEDRON 21 (5-6): 535-542 MAR 15 2002

Sessouma B, Couturier-Tamburelli I, Monnier M, et al. From molecular complexes to zwitterions and final products. Reactions between C3O2 and amines J PHYS CHEM A 106 (18): 4489-4497 MAY 9 2002

Patey MD, Dessent CEH A PW91 density functional study of conformational choice in 2-phenylethanol, n-butylbenzene, and their cations: Problems for density functional theory? J PHYS CHEM A 106 (18): 4623-4631 MAY 9 2002

Sanz P, Yanez M, Mo O Competition between X center dot center dot center dot H center dot center dot center dot Y intramolecular hydrogen bonds and X center dot center dot center dot center dot Y (X = O, S, and Y = Se, Te) chalcogen-chalcogen interactions J PHYS CHEM A 106 (18): 4661-4668 MAY 9 2002

Takahashi A, Yang FH, Yang RT New sorbents for desulfurization by pi-complexation: Thiophene/benzene adsorption IND ENG CHEM RES 41 (10): 2487-2496 MAY 15 2002

Hajgato B, Takahashi M, Kira M, et al. The mechanism of 1,2-addition of disilene and silene: Hydrogen halide addition CHEM-EUR J 8 (9): 2126-2133 MAY 3 2002

Delaere D, Nguyen MT, Vanquickenborne LG Influence of building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers PHYS CHEM CHEM PHYS 4 (9): 1522-1530 2002

Sandig N, Koch W Why does Cp2YH catalyze the polymerization of ethene but not of propene? ORGANOMETALLICS 21 (9): 1861-1869 APR 29 2002

Srinivas GN, Yu LW, Schwartz M H-bridged A(3)H(3)(+) (A=Si and Ge): A pi-ligand in organometallic chemistry J CHEM SOC DALTON (8): 1857-1860 2002

Battle AR, Platts JA, Hambley TW, et al. Synthesis, spectroscopy, and theoretical studies of platinum(II) phosphate complexes J CHEM SOC DALTON (9): 1898-1902 2002

Notario R, Quijano J, Quijano JC, et al. Theoretical study of the thermolysis reaction of ethyl beta-hydroxycarboxylates in the gas phase J PHYS CHEM A 106 (17): 4377-4383 MAY 2 2002

Ferre N, Angyan JG Approximate electrostatic interaction operator for QM/MM calculations CHEM PHYS LETT 356 (3-4): 331-339 APR 22 2002

Pisano L, Farriol M, Asensio X, et al. Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: An electrochemical and theoretical study J AM CHEM SOC 124 (17): 4708-4715 MAY 1 2002

Mo YR, Subramanian G, Gao JL, et al. Cation-pi interactions: An energy decomposition analysis and its implication in delta-opioid receptor-ligand binding J AM CHEM SOC 124 (17): 4832-4837 MAY 1 2002

Laali KK, Rasul G, Prakash GKS, et al. DFT study of substituted and benzannelated aryl cations: Substituent dependency of singlet/triplet ratio J ORG CHEM 67 (9): 2913-2918 MAY 3 2002

Ruano JLG, Clemente FR, Gutierrez LG, et al. Cyclic vinyl p-tolyl sulfilimines as chiral dienophiles: Theoretical study on the stereoselectivity, Lewis acid catalysis, and solvent effects in their Diels-Alder reactions J ORG CHEM 67 (9): 2926-2933 MAY 3 2002

Padilla-Campos L Theoretical study of two possible occupation sites for tritium atoms in lithium titanate J MOL STRUC-THEOCHEM 580: 101-105 Sp. Iss. SI MAR 29 2002

Gancheff J, Kremer C, Kremer E, et al. Density functional study of technetium and rhenium compounds J MOL STRUC-THEOCHEM 580: 107-116 Sp. Iss. SI MAR 29 2002

Nemukhin AV, Topol IA, Burt SK Energy profiles for the rate-limiting stage of the serine protease prototype reaction INT J QUANTUM CHEM 88 (1): 34-40 MAY 5 2002

Neumann C, Schulz A, Seifert T, et al. N,N-dilithioarylamines as new building blocks in amide chemistry; the structure of a carbanion-stabilized [C2N5Li10](2-) cluster EUR J INORG CHEM (5): 1040-1045 MAY 2002

Kloo L, Rosdahl J, Svensson PH On the intra- and intermolecular bonding in polyiodides EUR J INORG CHEM (5): 1203-1209 MAY 2002

Frunzko J, Lein M, Frenkling G The crucial question - Bound or unbound? CHEM UNSERER ZEIT 36 (2): 128-130 APR 2002

Yang HQ, Chen YQ, Hu CW, et al. Methane activation by naked Ni-0 atom: a theoretical study CHEM PHYS LETT 355 (3-4): 233-240 APR 2 2002

Lu X, Xu X, Wang NQ, et al. High charge flexibility of the surface dangling bonds on the Si(111)-7x7 surface and NH3 chemisorption: a DFT study CHEM PHYS LETT 355 (3-4): 365-370 APR 2 2002

Sasanuma Y, Ohta H, Touma I, et al. Conformational characteristics of poly(ethylene sulfide) and poly(ethylene oxide): Solvent dependence of attractive and repulsive gauche effects MACROMOLECULES 35 (9): 3748-3761 APR 23 2002

Buhl M, Wipff G Hydronium ion complex of 18-crown-6: Where are the protons? A density functional study of static and dynamic properties J AM CHEM SOC 124 (16): 4473-4480 APR 24 2002

Baik MH, Friesner RA, Lippard SJ Theoretical study on the stability of N-glycosyl bonds: Why does N7-platination not promote depurination? J AM CHEM SOC 124 (16): 4495-4503 APR 24 2002

Bharatam PV, Kaur A, Kaur D Theoretical studies on the S-N interaction in sulfinamides J PHYS ORG CHEM 15 (4): 197-203 APR 2002

Citra A, Wang XF, Andrews L Reactions of laser-ablated gold with nitric oxide: Infrared spectra and DFT calculations of AuNO and Au(NO)(2) in solid argon and neon J PHYS CHEM A 106 (14): 3287-3293 APR 11 2002

Hasegawa K, Ono T, Noguchi T Ab initio density functional theory calculations and vibrational analysis of zinc-bound 4-methylimidazole as a model of a histidine ligand in metalloenzymes J PHYS CHEM A 106 (14): 3377-3390 APR 11 2002

Olah J, Van Alsenoy C, Sannigrahi AB Condensed fukui functions derived from stockholder charges: Assessment of their performance as local reactivity descriptors J PHYS CHEM A 106 (15): 3885-3890 APR 18 2002

Uzunova EL, St Nikolov G, Mikosch H Electronic structure and vibrational modes of cobalt oxide clusters CoOn (n=1-4) and their monoanions J PHYS CHEM A 106 (16): 4104-4114 APR 25 2002

Fernandez-Berridi MJ, Iruin JJ, Irusta L, et al. Hydrogen-bonding interactions between formic acid and pyridine J PHYS CHEM A 106 (16): 4187-4191 APR 25 2002

Lee JJ, Lee GH, Wang Y Topological analysis and charge density studies of an alpha-diimine macrocyclic complex of cobalt(II) - A combined experimental and theoretical study CHEM-EUR J 8 (8): 1821-1832 APR 15 2002

Lewis M, Glaser R Synergism of catalysis and reaction center rehybridization in nucleophilic additions to cumulenes: The one-, two- and three-water hydrolyses of carbodiimide and methyleneimine CHEM-EUR J 8 (8): 1934-1944 APR 15 2002

Tan JZ, Xiao HM, Gong XD, et al. Comparison of DFT with ab initio method on the study of intermolecular interaction of (CH3ONO2)(2) ACTA PHYS-CHIM SIN 18 (4): 307-314 APR 2002

Wurthwein EU, Lang G, Schappele LH, et al. Rate-equilibrium relationships in hydride transfer reactions: The role of intrinsic barriers J AM CHEM SOC 124 (15): 4084-4092 APR 17 2002

De Vico L, Page CS, Garavelli M, et al. Reaction path analysis of the "tunable" photoisomerization selectivity of free and locked retinal chromophores J AM CHEM SOC 124 (15): 4124-4134 APR 17 2002

Shi YJ, Consta S, Das AK, et al. A 118 nm vacuum ultraviolet laser/time-of-flight mass spectroscopic study of methanol and ethanol clusters in the vapor phase J CHEM PHYS 116 (16): 6990-6999 APR 22 2002

Pophristic V, Goodman L, Gorb L, et al. Acetone n-radical cation conformational preference and torsional barrier J CHEM PHYS 116 (16): 7049-7056 APR 22 2002

van der Vaart A, Merz KM Charge transfer in small hydrogen bonded clusters J CHEM PHYS 116 (17): 7380-7388 MAY 1 2002

Khursan SL, Antonovskii VL Structure of organic peroxides as a function of noncovalent interactions DOKL PHYS CHEM 382 (4-6): 59-61 FEB 2002

Bharatam PV, Amita AG, Kaur D Theoretical studies on S-N interactions in sulfonamides TETRAHEDRON 58 (9): 1759-1764 FEB 25 2002

Cuevas G, Renugopalakrishnan V, Madrid G, et al. Density function studies of peptides - Part I. Vibrational frequencies including isotopic effects and NMR chemical shifts of N-methylacetamide, a peptide model, from density function and MP2 calculations PHYS CHEM CHEM PHYS 4 (8): 1490-1499 2002

Lee HW, Guha AK, Kim CK, et al. Transition-state variation in the nucleophilic substitution reactions of aryl bis(4-methoxyphenyl) phosphates with pyridines in acetonitrile J ORG CHEM 67 (7): 2215-2222 APR 5 2002

Jeon S, Choo J, Kim S, et al. Conformational stabilization of phthalan: physical origin of tiny ring-puckering barrier J MOL STRUCT 609 (1-3): 159-167 MAY 30 2002

Marakchi K, Kabbaj OK, Komiha N Density functional theory of the mechanism of 1.3-dipolar cycloaddition reactions of C,N-diphenylnitrone with ethylenic and acetylenic fluorinated dipolarophiles J FLUORINE CHEM 114 (1): 81-89 MAR 28 2002

Tani K, Yamada R, Kanda T, et al. Synthesis and structure of group 14 element derivatives of carbotelluroates ORGANOMETALLICS 21 (7): 1487-1492 APR 1 2002

Alabugin IV, Manoharan M, Kovalenko SV Tuning rate of the Bergman cyclization of benzannelated enediynes with ortho substituents ORG LETT 4 (7): 1119-1122 APR 4 2002

Oh HK, Lee JY, Lee HW, et al. Kinetics and mechanism of the aminolysis of S-phenyl cyclopropanecarboxylates in acetonitrile NEW J CHEM 26 (4): 473-476 2002

Szilagyi RK, Metz M, Solomon EI Spectroscopic calibration of modern density functional methods using [CuCl4](2-) J PHYS CHEM A 106 (12): 2994-3007 MAR 28 2002

Rodriguez JH, McCusker JK Density functional theory of spin-coupled models for diiron-oxo proteins: Effects of oxo and hydroxo bridging on geometry, electronic structure, and magnetism J CHEM PHYS 116 (14): 6253-6270 APR 8 2002

Alabugin IV, Zeidan TA Stereoelectronic effects and general trends in hyperconjugative acceptor ability of sigma bonds J AM CHEM SOC 124 (12): 3175-3185 MAR 27 2002

Petrov AS, Lamm G, Pack GR Water-mediated magnesium-guanine interactions J PHYS CHEM B 106 (12): 3294-3300 MAR 28 2002

Han IS, Kim CK, Kim CK, et al. Theoretical reevaluation of the pi-donating effect of electron-withdrawing substituents in the conjugated cationic systems J PHYS CHEM A 106 (11): 2554-2560 MAR 21 2002

Malnar I, Juric S, Vrcek V, et al. Solvolysis of 1,1-dimethyl-4-alkenyl chlorides: Evidence for pi-participation J ORG CHEM 67 (5): 1490-1495 MAR 8 2002

Wiberg KB Substituent effects on the acidity of weak acids. 1. Bicyclo [2.2.2]octane-1-carboxylic acids and bicyclo[1.1.1]pentane-1-carboxylic acids J ORG CHEM 67 (5): 1613-1617 MAR 8 2002

Kim CK, Li HG, Lee BS, et al. Gas-phase identity nucleophilic substitution reactions of cyclopropenyl halides J ORG CHEM 67 (6): 1953-1960 MAR 22 2002

Kapustin EG, Bzhezovsky VM, Yagupolskii LM Torsion potentials and electronic structure of trifluoromethoxy- and trifluoromethylthiobenzene: an ab initio study J FLUORINE CHEM 113 (2): 227-237 FEB 28 2002

Bruschi M, Fantucci P, De Gioia L DFT investigation of structural, electronic, and catalytic properties of diiron complexes related to the [2Fe](H) subcluster of Fe-only hydrogenases INORG CHEM 41 (6): 1421-1429 MAR 25 2002

Brauer M, Perez-Lustres JL, Weston J, et al. Quantitative reactivity model for the hydration of carbon dioxide by biomimetic zinc complexes INORG CHEM 41 (6): 1454-1463 MAR 25 2002

Roversi E, Scopelliti R, Solari E, et al. The hetero-Diels-Alder addition of sulfur dioxide to 1-fluorobuta-1,3-dienes: The sofa conformations preferred by 6-fluorosultines (6-fluoro-3,6-dihydro-1,2-oxathiin-2-oxides) enjoy enthalpic and conformational anomeric effects CHEM-EUR J 8 (6): 1336-1355 MAR 15 2002

Loncke PG, Gadosy TA, Peslherbe GH A theoretical study of the mechanism of 1,2-migrations in methoxysiloxycarbene CAN J CHEM 80 (3): 302-314 MAR 2002

Fleischer H, McKean DC, Torto I A quantum-chemical study of the structure, vibrations and SiH bond properties of disilylamine, NH(SiH3)(2) SPECTROCHIM ACTA A 58 (5): 911-925 MAR 15 2002

Dickinson AA, Willock DJ, Calder RJ, et al. Analysis of bonding in cyclopentadienyl transition-metal boryl complexes ORGANOMETALLICS 21 (6): 1146-1157 MAR 18 2002

Berceanc V, Crainic C, Haiduc I, et al. The structural chemistry of organotin derivatives of 5-mercapto-3-phenyl-1,3,4-thiadiazoline-2-thione: supramolecular structures involving intermolecular Sn center dot center dot center dot S, N-H center dot center dot center dot S or S center dot center dot . . . J CHEM SOC DALTON (6): 1036-1045 2002

DeRider ML, Wilkens SJ, Waddell MJ, et al. Collagen stability: Insights from NMR spectroscopic and hybrid density functional computational investigations of the effect of electronegative substituents on prolyl ring conformations J AM CHEM SOC 124 (11): 2497-2505 MAR 20 2002

Zimmerman HE, Nesterov EE Quantitative cavities and reactivity in stages of crystal lattices: Mechanistic and exploratory organic photochemistry J AM CHEM SOC 124 (11): 2818-2830 MAR 20 2002

Sushko PV, Gavartin JL, Shluger AL Electronic properties of structural defects at the MgO (001) surface J PHYS CHEM B 106 (9): 2269-2276 MAR 7 2002

Grigoleit S, Alijah A, Rozhenko AB, et al. Donor-acceptor interactions with electrophilic terminal phosphinidene complexes J ORGANOMET CHEM 643: 223-230 Sp. Iss. SI FEB 1 2002

Frison G, Grutzmacher H Coordinated olefins, H2C=CHR, and phosphanes, PH2R: a theoretical study of the R substituent effect J ORGANOMET CHEM 643: 285-291 Sp. Iss. SI FEB 1 2002

Mori H, Kugisaki H, Inokuchi Y, et al. Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol-(H2O)(1) studied by electronic and IR- dip spectroscopy and density functional theory calculations CHEM PHYS 277 (2): 105-115 MAR 15 2002

Pophristic V, Goodman L Origin of staggered conformational preference in methanol J PHYS CHEM A 106 (8): 1642-1646 FEB 28 2002

Kyziol JB, Broda MA, Zaleski J, et al. Structure and properties of N-methyl-N-(4-pyridyl)-nitramine and 1,4-dihydro-1-methyl-4-nitriminopyridine J MOL STRUCT 605 (2-3): 157-169 MAR 13 2002

Kang CM, Feng DC, Qi CS, et al. Comparative study of folate cofactor models

INT J QUANTUM CHEM 87 (3): 152-157 MAR 20 2002

Nelsen SF, Reinhardt LA, Tran HQ, et al. Ionized bicyclo[2.2.2]oct-2-ene: A twisted olefinic radical cation showing vibronic coupling CHEM-EUR J 8 (5): 1074-1081 MAR 1 2002

Guchhait N Partitioning of methyl internal rotational barrier energy of thioacetaldehyde P INDIAN AS-CHEM SCI 114 (1): 61-74 FEB 2002

Zaccari DG, Snyder JP, Peralta JE, et al. Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: 2. The anomeric effects on (1)J(C,H) couplings and its dependence on solvent MOL PHYS 100 (6): 705-715 MAR 2002

Bailey WF, Beak P, Kerrick ST, et al. An experimental and computational investigation of the enantioselective deprotonation of Boc-piperidine J AM CHEM SOC 124 (9): 1889-1896 MAR 6 2002

Iwaoka M, Komatsu H, Katsuda T, et al. Quantitative evaluation of weak nonbonded Se center dot center dot center dot F interactions and their remarkable nature as orbital interactions J AM CHEM SOC 124 (9): 1902-1909 MAR 6 2002

Havenith M Infrared Spectroscopy of Molecular Clusters - An Introduction to Intermolecular Forces - Introduction SPRINGER TR MOD PHYS 176: 1-+ 2002

Diaz N, Suarez D, Sordo TL, et al. Water-assisted alkaline hydrolysis of monobactams: A theoretical study CHEM-EUR J 8 (4): 859-867 FEB 15 2002

Calhorda MJ, Romao CC, Veiros LF The nature of the indenyl effect CHEM-EUR J 8 (4): 868-875 FEB 15 2002

Chiappe C, De Rubertis A, Detert H, et al. Strain and reactivity: Electrophilic addition of bromine and tribromide salts to cyclic allenes CHEM-EUR J 8 (4): 967-978 FEB 15 2002

Lee I, Lee HW, Lee BC, et al. Anomalous behavior of the ethyl group in the aminolysis of S-phenyl acetate with benzylamine in acetonitrile B KOR CHEM SOC 23 (2): 201-204 FEB 20 2002

Lee HS, Bae C, Do Y, et al. Structures and N -> Si bond characters of 1-fluorosilatrane and the silatranyl cation B KOR CHEM SOC 23 (2): 215-220 FEB 20 2002

Oh HK, Yang JH, Hwang YH, et al. Kinetics and mechanism of the addition of benzylamines to ethyl-alpha-cyanocinnamates in acetonitrile B KOR CHEM SOC 23 (2): 221-224 FEB 20 2002

Arulmozhiraja S, Fujii T, Sato G Density functional theory-based reactivity descriptors for dioxins MOL PHYS 100 (4): 423-431 FEB 2002

Parthiban S, Martin JML, Liebman JF The heats of formation of the haloacetylenes XCCY [X, Y = H, F, Cl]: basis set limit ab initio results and thermochemical analysis MOL PHYS 100 (4): 453-464 FEB 2002

Wilkens SJ, Westler WM, Weinhold F, et al. Trans-hydrogen-bond (h2)J(NN) and (h1)J(NH) couplings in the DNA A-T base pair: Natural bond orbital analysis J AM CHEM SOC 124 (7): 1190-1191 FEB 20 2002

Bickelhaupt FM, DeKock RL, Baerends EJ The short N-F bond in N2F+ and how Pauli repulsion influences bond lengths. Theoretical study of N2X+, NF3X+, and NH3X+ (X = F, H) J AM CHEM SOC 124 (7): 1500-1505 FEB 20 2002

Nakamura S, Toru T Asymmetric reactions using optically active beta-silyl sulfoxides and their application J SYN ORG CHEM JPN 60 (2): 115-124 FEB 2002

Lu X, Lin MC Reactions of some [C,N,O]-containing molecules with Si surfaces: experimental and theoretical studies INT REV PHYS CHEM 21 (1): 137-184 JAN 2002

Hammerl A, Klapotke TM Tetrazolylpentazoles: Nitrogen-rich compounds INORG CHEM 41 (4): 906-912 FEB 25 2002

Hatop H, Ferbinteanu M, Roesky HW, et al. Lightest member of the basic carboxylate structural pattern: [Al-3(mu(3)-O)(mu-O2CCF3)(6)(THF)(3)][(Me3Si)(3)CAl(O2CCF3)(3)]center dot C7H8 INORG CHEM 41 (4): 1022-+ FEB 25 2002

Li QS, Liu YD Structures and stability of N-11 cluster CHEM PHYS LETT 353 (3-4): 204-212 FEB 19 2002

Tan JZ, Xiao HM, Gong XD, et al. Ab initio study on the intermolecular interaction of ethyl nitrate ACTA CHIM SINICA 60 (2): 200-206 FEB 2002

Glasovac Z, Eckert-Maksic M, Dacres JE, et al. Gas phase formation of 1-phenylcyclobuten-3-yl and 1-phenylallyl anions and a determination of the allylic C-H acidities and bond dissociation energies of 1-phenylcyclobutene and (E)-1-phenylpropene J CHEM SOC PERK T 2 (3): 410-415 2002

Shenhar R, Beust R, Hagen S, et al. From bifluorenylidene dianion to dibenzo[g,p]chrysene dianion: sensitivity of anisotropy changes to bonding structure J CHEM SOC PERK T 2 (3): 449-454 2002

Kimball DB, Herges R, Haley MM Two unusual, competitive mechanisms for (2-ethynylphenyl)triazene cyclization: Pseudocoarctate versus pericyclic reactivity J AM CHEM SOC 124 (8): 1572-1573 FEB 27 2002

Nemukhin AV, Topol IA, Grigorenko BL, et al. On the origin of potential barrier for the reaction OH-+CO2 -> HCO3- in water: Studies by using continuum and

cluste solvation methods J PHYS CHEM B 106 (7): 1734-1740 FEB 21 2002

Dreuw A, Schweinsberg H, Cederbaum LS Long-lived gas-phase dianions containing tetrahedrally coordinated oxygen atoms: O(BN)(4)(2-) and O(C-2)(4)(2-) J PHYS CHEM A 106 (7): 1406-1408 FEB 21 2002

Mattmann E, Mathey F, Sevin A, et al. De-aromatizing phosphole J ORG CHEM 67 (4): 1208-1213 FEB 22 2002

Lewars E The C2F2O potential energy surface: a computational study J MOL STRUC-THEOCHEM 579: 155-167 MAR 1 2002

Diaz N, Suarez D, Sordo TL Theoretical study of ammonolysis of monobactams: Kinetic role of the N-sulfonate group HELV CHIM ACTA 85 (1): 206-223 2002

Fleischer H, Mathiasch B, Schollmeyer D Adducts of tellurium tetrachloride with allyl alcohol and allyl acetate: 1,2-vs 1,3-addition and structure and dynamics of Te center dot center dot center dot O interactions in different phases ORGANOMETALLICS 21 (3): 526-533 FEB 4 2002

Solans-Monfort X, Branchadell V, Sodupe M On the NO decomposition by Cu-ZSM-5 through the ZCu(NO2)(NO) or ZCu(N2O3) intermediates J PHYS CHEM B 106 (6): 1372-1379 FEB 14 2002

Domingo LR, Arno M, Contreras R, et al. Density functional theory study for the cycloaddition of 1,3-butadienes with dimethyl acetylenedicarboxylate. Polar stepwise vs concerted mechanisms J PHYS CHEM A 106 (6): 952-961 FEB 14 2002

Ponec R, Roithova J, Girones X, et al. On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons J PHYS CHEM A 106 (6): 1019-1025 FEB 14 2002

Lee I, Kim CK, Sohn CK, et al. A high-level theoretical study on the gas-phase identity methyl transfer reactions J PHYS CHEM A 106 (6): 1081-1087 FEB 14 2002

Sekar P, Arnold FP, Ibers JA Synthesis, structure, and theoretical study of the nonclassical [CuTe7](3-) anion INORG CHEM 41 (3): 577-581 FEB 11 2002

Ample F, Curulla D, Fuster F, et al. Adsorption of CO and CN- on transition metal surfaces: a comparative study of the bonding mechanism SURF SCI 497 (1-3): 139-154 JAN 20 2002

Messerschmidt M, Wagner A, Wong MW, et al. Atomic properties of N2O4 based on its experimental charge density J AM CHEM SOC 124 (5): 732-733 FEB 6 2002

Wu AN, Cremer D, Auer AA, et al. Extension of the Karplus relationship for NMR spin-spin coupling constants to nonplanar ring systems: Pseudorotation of cyclopentane

J PHYS CHEM A 106 (4): 657-667 JAN 31 2002

Vorobyov I, Yappert MC, DuPre DB Hydrogen bonding in monomers and dimers of 2-aminoethanol J PHYS CHEM A 106 (4): 668-679 JAN 31 2002

Nakamura S, Kusuda S, Kawamura K, et al. Preparation of optically pure propargylic and allylic alcohols from 2-(trimethylsilyl)vinyl sulfoxides as a chiral ethynyl anion synthon: Computational studies on elimination reaction of 2-(trimethylsilyl)vinyl sulfoxides J ORG CHEM 67 (3): 640-647 FEB 8 2002

Domingo LR, Aurell MJ Density functional theory study of the cycloaddition reaction of furan derivatives with masked o-benzoquinones. Does the furan act as a dienophile in the cycloaddition reaction? J ORG CHEM 67 (3): 959-965 FEB 8 2002

Masamura A The geometries of biologically important ions in water clusters: ab initio molecular orbital study J MOL STRUC-THEOCHEM 578: 119-128 FEB 14 2002

Gong XD, Xiao HM, Tian H Comparative studies on the structures, infrared spectrum, and thermodynamic properties of phthalocyanine using ab initio Hartree-Fock and density functional theory methods INT J QUANTUM CHEM 86 (6): 531-540 FEB 20 2002

Ohwaki T, Murai T, Yamashita K Electric field effects on electron transfer between H+ and carbon-based electrode surfaces: A DFT and Anderson-Newns Hamiltonian analysis study B CHEM SOC JPN 75 (1): 45-54 JAN 2002

Satheeshkumar KS, Malar EJP, Jayakumar R A novel tyrosine derivative to study non-covalent assembly involving C-H center dot center dot center dot O hydrogen bonding B CHEM SOC JPN 75 (1): 89-90 JAN 2002

Yadav VK, Balamurugan R 4-oxatricyclo[5.2.1.0(2,6)]decan-10-one and 4-oxatricyclo[5.2.1.0(2,6)]dec-8-en-10-one. Experimental and DFT investigations of the pi-selectivities J ORG CHEM 67 (2): 587-590 JAN 25 2002

Qu ZW, Zhu H, Li ZS, et al. Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide J COMPUT CHEM 23 (3): 414-419 FEB 2002

Shimotani H, Dragoe N, Kitazawa K Theoretical studies on the structures and energetics of C122H4 isomers PHYS CHEM CHEM PHYS 4 (3): 428-431 2002

Reynisson H, Steenken S DFT calculations on the electrophilic reaction with water of the guanine and adenine radical cations. A model for the situation in DNA PHYS CHEM CHEM PHYS 4 (3): 527-532 2002

Carbo JJ, Crochet P, Esteruelas MA, et al. Two- and four-electron alkyne Ligands in osmium-cyclopentadienyl chemistry: Consequences the pi(perpendicular to)-> M interaction

ORGANOMETALLICS 21 (2): 305-314 JAN 21 2002

Lu X, Xu X, Wu JM, et al. Chemisorption of acetonitrile, pyridine and pyrazine on the Si(100)-2x1 surface: theoretical predictions NEW J CHEM 26 (1): 160-164 2002

Schoeller WW, Grigoleit S On the electronic structure of main group diazadiene complexes, with boron, aluminium, gallium and indium, a density functional evaluation J CHEM SOC DALTON (3): 405-409 2002

Reyes MB, Lobkovsky EB, Carpenter BK Interplay of orbital symmetry and nonstatistical dynamics in the thermal rearrangements of bicyclo[n.1.0]polyenes J AM CHEM SOC 124 (4): 641-651 JAN 30 2002

Maksic ZB, Vianello R Quest for the origin of basicity: Initial vs final state effect in neutral nitrogen bases J PHYS CHEM A 106 (2): 419-430 JAN 17 2002

Deubel DV Transition states for the [2+2] addition of CH2=CH2, CH2=O, and [M]=O across the C=C double bond of ketene: Electronic structure and energy decomposition J PHYS CHEM A 106 (2): 431-437 JAN 17 2002

Nolan EM, Linck RG Through-space charge and dipolar effects in substituted ethanes and 1,1,1-trifluoroethanes J PHYS CHEM A 106 (3): 533-543 JAN 24 2002

DuPre DB, Yappert MC Cooperative hydrogen- and pi H-bonded interactions involving water and the ethylenic double bond J PHYS CHEM A 106 (3): 567-574 JAN 24 2002

Cypryk M, Chojnowski J Silanones and metasilicates from negatively charged equivalent to SiO(-) and =SiO2(2-) precursors. Theoretical study J ORGANOMET CHEM 642 (1-2): 163-170 JAN 18 2002

Haketa N, Yokoyama K, Tanaka H, et al. Theoretical study on the geometric and electronic structure of the lithium-rich LinFn-1 (n=2-5) clusters J MOL STRUC-THEOCHEM 577 (1): 55-67 JAN 14 2002

Sosa GL, Peruchena NM, Contreras RH, et al. Topological and NBO analysis of hydrogen bonding interactions involving C-H center dot center dot center dot O bonds J MOL STRUC-THEOCHEM 577 (2-3): 219-228 JAN 31 2002

Sierraalta A, Anez R, Brussin MR Theoretical study of NO2 adsorption on a transition-metal zeolite model J CATAL 205 (1): 107-114 JAN 1 2002

Pejov L Interaction of acetonitrile with alkaline metal cations: A density functional, coupled-cluster, and quadratic configuration interaction study INT J QUANTUM CHEM 86 (4): 356-367 FEB 5 2002

Campbell J, Mercier HPA, Franke H, et al.

Syntheses, crystal structures, and density functional theory calculations of the closo-[1-M(CO)(3)(eta(4)-E-9)](4-) (E = Sn, Pb; M = Mo, W) cluster anions and solution NMR spectroscopic characterization of [1-M(CO)(3)(eta(4)-Sn-9)](4-)(M = Cr, Mo, W) INORG CHEM 41 (1): 86-107 JAN 14 2002

Improta R, Kudin KN, Scuseria GE, et al. Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions J AM CHEM SOC 124 (1): 113-120 JAN 9 2002

Engels B, Schoneboom JC, Munster AF, et al. Cycloallenes. Part 17 . Computational assessment of the electronic structures of cyclohexa-1,2,4-triene, 1-oxacyclohexa-2,3,5-triene (3 delta(2)-pyran), their benzo derivatives, and cyclohexa-1,2-diene. An experimental approach to 3 delta(2)-pyran J AM CHEM SOC 124 (2): 287-297 JAN 16 2002

Steudel Y, Steudel R, Wong MW The thermal decomposition of thiirane: A mechanistic study by ab initio MO theory CHEM-EUR J 8 (1): 217-228 JAN 4 2002

Erhardt S, Weston J Development of a working model of the active site in bovine lens leucine aminopeptidase: A density functional investigation CHEMBIOCHEM 3 (1): 101-104 JAN 4 2002

Noel Y, Zicovich-Wilson CM, Civalleri B, et al. Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches PHYS REV B 65 (1): art. no. 014111 JAN 1 2002

Liu KT, Chuang CS, Jin BY Extended charge delocalization to 4-phenoxy substituent in benzhydryl solvolysis: possible contribution of noncanonical resonance structure in the cationic transition state J PHYS ORG CHEM 15 (1): 21-28 JAN 2002

Steiner T The hydrogen bond in the solid state ANGEW CHEM INT EDIT 41 (1): 48-76 2002

Li JS, Zhao F, Jing FQ B-H delta-sigma bond as dihydrogen bond acceptor: Some theoretical observations and predictions J CHEM PHYS 116 (1): 25-32 JAN 1 2002

Minkin VI, Minyaev RM, Milov AA, et al. Intramolecular Y <- O (Y = N, P, As, Sb, Bi) coordination in organopnictogen compounds: An ab initio and DFT study RUSS CHEM B+ 50 (11): 2028-2045 NOV 2001

Soifer GB, Kapustin EG, Kozlov ES Molecular structure of pentafluorophenyltetrachloro- and bis(pentafluorophenyl)trichlorophosphoranes RUSS J GEN CHEM+ 71 (11): 1737-1740 NOV 2001

Sponer J, Leszczynski J, Hobza P Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases BIOPOLYMERS 61 (1): 3-31 2001

Rauhut G Recent advances in computing heteroatom-rich five- and six-membered ring systems ADV HETEROCYCL CHEM 81: 1-105 2001

Alcami M, Mo O, Yanez M Computational chemistry: A useful (sometimes mandatory) tool in mass spectrometry studies MASS SPECTROM REV 20 (4): 195-245 JUL-AUG 2001

Rulisek L Methods of quantum-chemical calculations of transition-metal-containing systems CHEM LISTY 95 (12): 796-+ 2001

Izaguirre G, Pietruszko R, Cho S, et al. Human aldehyde dehydrogenase catalytic activity and structural interactions with coenzyme analogs J BIOMOL STRUCT DYN 19 (3): 429-447 DEC 2001

Hofmann M, Schaefer HF Structure and reactivity of the vinylcyclopropane radical cation J MOL STRUCT 599 (1-3): 95-116 Sp. Iss. SI DEC 12 2001

Hatch FT, Knize MG, Colvin ME Extended quantitative structure-activity relationships for 80 aromatic and heterocyclic amines: Structural, electronic, and hydropathic factors affecting mutagenic potency ENVIRON MOL MUTAGEN 38 (4): 268-291 2001

Ullrich S, Tarczay G, Tong X, et al. A ZEKE photoelectron spectroscopy and ab initio study of the cis- and trans-isomers of formanilide: Characterizing the cationic amide bond? PHYS CHEM CHEM PHYS 3 (24): 5450-5458 DEC 15 2001

Liu KT, Chuang CS Solvolysis of 1-tert-butyl-1-(4-phenoxyphenyl) methyl bromide and chloride. Further example for possible contribution of non-canonical resonance structure in the transition state J CHIN CHEM SOC-TAIP 48 (6A): 1047-1052 Sp. Iss. SI DEC 2001

Laali KK, Okazaki T, Galembeck SE, et al. Persistent oxidation dications from twisted fluoranthenes, benzo[k]fluoranthene and dimethyldibenzo [j.l.]fluoranthene: Charge delocalization mode, tropicity, and formation of novel 8,8 '-bifluoranthenyls. An NMRand theoretical study J ORG CHEM 66 (26): 8701-8708 DEC 28 2001

Khalizov AF, Ariya PA Stability of XSO2 (X = F, Cl, and Br) radical: impact of the basis set on X-S bonding energy in ab initio and DFT calculations CHEM PHYS LETT 350 (1-2): 173-180 DEC 14 2001

Gritsan NP, Platz MS Kinetics and spectroscopy of substituted phenylnitrenes ADV PHYS ORG CHEM 36: 255-304 2001

Webster CE, Hall MB Theoretical studies of inorganic and organometallic reaction mechanisms. 20. Carbon-hydrogen and carbon- carbon bond activation of cyclopropane by cationic iridium(III) and neutral rhodium(I) and iridium(I) complexes ORGANOMETALLICS 20 (26): 5606-5613 DEC 24 2001

Muller T, Jutzi P, Kuhler T

The nature of protonated decamethylsilicocene, (Me5C5)(2)Si+H ORGANOMETALLICS 20 (26): 5619-5628 DEC 24 2001

Yamanaka M, Nakamura E Theoretical studies on solvent and substituent effects of cuprate conjugate addition ORGANOMETALLICS 20 (26): 5675-5681 DEC 24 2001

Grubisha DS, Guzei IA, Al-Salim N, et al. Novel coordination in the first tellurium porphyrin complex: Synthesis and crystal structure of [Te(ttp)Cl-2] ANGEW CHEM INT EDIT 40 (24): 4743-+ 2001

Griveau S, Bedioui F, Adamo C The oxidation of thiols by cobalt N-4-complexes: A correlation between theory and experiments J PHYS CHEM A 105 (50): 11304-11311 DEC 20 2001

Yang RT, Takahashi A, Yang FH New sorbents for desulfurization of liquid fuels by, pi-complexation IND ENG CHEM RES 40 (26): 6236-6239 DEC 26 2001

Pfletschinger A, Koch W, Schmalz HG Density functional investigation of reactive intermediates derived from alkyne-CO2(CO)(6) complexes CHEM-EUR J 7 (24): 5325-5332 DEC 17 2001

Hermann HL, Boche G, Schwerdtfeger P Metallophilic interactions in closed-shell copper(I) compounds - A theoretical study CHEM-EUR J 7 (24): 5333-5342 DEC 17 2001

Improta R, Benzi C, Barone V Understanding the role of stereoelectronic effects in determining collagen stability. 1. A quantum mechanical study of proline, hydroxyproline, and fluoroproline dipeptide analogues in aqueous solution J AM CHEM SOC 123 (50): 12568-12577 DEC 19 2001

Johansen TH, Hassler K, Tekautz G, et al. 1,2-Diiododisilane and 1,1,2,2-tetraiododisilane: a reinvestigation of the molecular structures and vibrational properties by gas-phase electron diffraction, temperature dependent Raman spectroscopy, and ab initio molecular orbital- and density functional . . . J MOL STRUCT 598 (2-3): 171-195 DEC 5 2001