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Computational chemistry
Results: 1931

#	Item
41	Density Functional Theory for Emergents Add to Reading List Source URL: www.cond-mat.de Language: English - Date: 2013-09-03 08:41:19 Chemistry Physics Quantum mechanics Density functional theory Quantum chemistry Atomic physics Computational chemistry Theoretical chemistry HartreeFock method Jellium KohnSham equations Crystal
42	Title Authors Affiliations Add to Reading List Source URL: www.csb.pitt.edu Language: English - Date: 2013-11-27 16:23:31 Chemistry Tricyclic antidepressants Dibenzazepines Computational chemistry Free energy perturbation Serotonin antagonists Q CHARMM Imipramine Force field Clomipramine Amine
43	PHYSICAL REVIEW E 78, 036101 共2008兲 Azobenzene photoswitches in bulk materials Marcus Böckmann, Nikos L. Doltsinis,* and Dominik Marx Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germ Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2008-10-17 09:58:55 Chemistry Computational chemistry Molecular modelling QM/MM Force field Crystal
44	Proc. Idea-Finding Symposium Frankfurt Institute for Advanced Studies–153 Idea-Finding Symposium Frankfurt Institute for Advanced Studies Add to Reading List Source URL: ftp.theochem.rub.de Language: English - Date: 2004-02-24 03:00:44 Chemistry Quantum chemistry Theoretical chemistry Computational chemistry Computational physics Molecular modelling CarParrinello molecular dynamics Molecular dynamics Density functional theory BornOppenheimer approximation HartreeFock method Path integral molecular dynamics
45	ODYSSEY SPARTAN STUDENT EDITION Platforms Add to Reading List Source URL: www.wavefun.com Language: English - Date: 2015-12-09 17:52:12 Chemistry Nature Chemical bonding Quantum chemistry Computational chemistry Molecular modelling Atomic orbital Molecular geometry Molecular orbital Molecular dynamics Spartan Crystal
46	Development of Improved QSAR Models for Predicting A-T Base Pair Mutations Lidiya Stavitskaya, Barbara L. Minnier, R. Daniel Benz, and Naomi L. Kruhlak FDA Center for Drug Evaluation and Research (CDER), 10903 New Hampsh Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2016-01-15 17:48:32 Bacteria Gram-negative bacteria Cheminformatics Medicinal chemistry Computational chemistry Drug discovery Quantitative structureactivity relationship Salmonella Escherichia coli Mutagen UvrABC endonuclease
47	Volume201, number I ,2,3,4 CHEMICAL PHYSICS LETTERS 1 January 1993 Add to Reading List Source URL: wwwuser.gwdg.de Language: English - Date: 2013-05-10 05:14:28 Chemistry Nature Computational chemistry Theoretical chemistry Quantum chemistry Chemical bonding Atomic physics Crystal HartreeFock method Azulene MllerPlesset perturbation theory Partial charge
48	PROTEIN DATA BANK ATOMIC COORDINATE AND BIBLIOGRAPHIC ENTRY FORMAT DESCRIPTION February 1992 Add to Reading List Source URL: cdn.wwpdb.org Language: English - Date: 2016-07-21 15:06:50 Computing Software Biological databases Computational chemistry Record STING Ar Atom Protein Data Bank
49	EUROMATSymposia Structure/Area D Title: Multiscale Modeling of Materials Organizer Assoc. Prof. Karakasidis Add to Reading List Source URL: euromat2017.fems.eu Language: English - Date: 2016-07-08 09:56:28 Mathematical modeling Chemistry Multiscale modeling Computational science Computational chemistry Molecular modelling Nature Molecular dynamics Scientific modelling Dissipative particle dynamics Fluid mechanics Coarse-grained modeling
50	A string reaction coordinate for the folding of a polymer chain Add to Reading List Source URL: comp-phys.univie.ac.at Language: English - Date: 2015-09-23 05:25:00 Chemistry Nature Computational chemistry Polymer chemistry Quantum chemistry Polymer Crystal Reaction coordinate Molecular dynamics Phase transition