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The top documents tagged [dft calculations]
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dft calculations
Surface Diffraction Studies of Organic Thin Films Mehmet Fatih Danışman Middle East Technical University Department of Chemistry.
222 views
Fixed-Point Optimization of Atoms & Density in DFT
18 views
Ordered supramolecular polythiophene structures on passivated silicon surfaces
31 views
DFTB Symposium Looking at DFTB from a Semiempirical Perspective Walter Thiel Max-Planck-Institut für Kohlenforschung, Mülheim, Germany ACS National Meeting.
225 views
Production of Biodegradable Polymers using Group IV Complexes of Salicyl-benzotrizole and benzoxazole Ligands Sreenath Pappuru Research Scholar Sreenath.
216 views
Density Functional Theory of Iron Carbide and Steel Surface Erosion Chemistry
42 views
CONFORMATIONAL PROPERTIES, SPECTROSCOPY AND STRUCTURE OF ISATIN-(WATER)n COMPLEXES MILIND K SING, D M UPADHYA AND VIPIN B SINGH U P AUTONOMOUS COLLEGE.
217 views
Structural and electronic properties of molybdenum chalcohalide nanowires Igor Popov, Teng Yang, Savas Berber, Gotthard Seifert, David Tománek Technical.
223 views
Electronic transport properties of nano-scale Si films: an ab initio study
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TURBOMOLE Lee woong jae. TURBOMOLE Outline Introduction The Founders University of Karlsruhe Program Overview Outstanding features of TURBOMOLE Feature.
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Vibrational Predissociation Spectra in the Shared Proton Region of Protonated Formic Acid Wires: Characterizing Proton Motion in Linear H-Bonded Networks.
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Multiscale Modeling
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