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Computational chemistry
Results: 1931

#	Item
101	About SGTW \| Subscribe \| Archive \| Contact SGTW April 28, 2005 Calendar/Meetings Add to Reading List Source URL: www.interactions.org Language: English - Date: 2005-08-04 16:03:05 Cyberinfrastructure Open Science Grid Consortium Grid computing Worldwide LHC Computing Grid Large Hadron Collider Computational Chemistry Grid D0 experiment Computational particle physics D-Grid
102	Identifying Structure-Activity Cliffs in a Salmonella QSAR Model for Predicting the Potential Mutagenicity of Genotoxic Drug Impurities and Other Organic Molecules P46 Kevin P. Cross1, R. Daniel Benz2, Lidiya Stavitskay Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2015-11-13 06:28:16 Medicinal chemistry Cheminformatics Drug discovery Computational chemistry Quantitative structureactivity relationship Clinical research Structureactivity relationship Chemical substance Matched molecular pair analysis
103	Computational Biology and Chemistry–96 Database note The iProClass integrated database for protein functional analysis Cathy H. Wu a,∗ , Hongzhan Huang a , Anastasia Nikolskaya a , Add to Reading List Source URL: www.proteininformationresource.org Language: English - Date: 2005-11-21 12:41:34 Bioinformatics Biological databases Proteins Proteomics Genomics InterPro Protein superfamily Protein family Superfamily database UniProt Phosphoglycerate mutase Structural genomics
104	Lakshminarasimhan Seshagiri, Meng‐Shiou Wu, Masha Sosonkina  Ames Laboratory , Ames, IA 50011  Zhao Zhang  Iowa State University, Ames, IA 50011  * This work was supporte Add to Reading List Source URL: iwapt.org Language: English - Date: 2009-10-15 20:01:42 Computational chemistry GAMESS Theoretical chemistry MOLPRO NWChem Firefly Fragment molecular orbital
105	Computational Methods in iSpartan Traditional modeling programs offer an assortment of computational methods to the user. Because the time required for a computation is inversely related to the number of approximations u Add to Reading List Source URL: www.wavefun.com Language: English - Date: 2012-08-20 13:21:42 Theoretical chemistry Molecular modelling Spartan Computational chemistry Force field Nuclear magnetic resonance Amsterdam Density Functional PQS
106	THE JOURNAL OF CHEMICAL PHYSICS 136, Ground and low-lying excited states of propadienylidene (H2 C=C=C:) obtained by negative ion photoelectron spectroscopy John F. Stanton,1 Etienne Garand,2 Jongjin Kim,2 Add to Reading List Source URL: bromine.cchem.berkeley.edu Language: English - Date: 2012-04-11 12:22:57 Spectroscopy Quantum chemistry Molecular physics Computational chemistry Molecular vibration Photoemission spectroscopy Rotational spectroscopy Vibronic coupling Fermi resonance Energy level Selection rule FranckCondon principle
107	Theory and Practice of Density-Functional Theory Add to Reading List Source URL: www.cond-mat.de Language: English - Date: 2014-05-26 12:52:52 Density functional theory Condensed matter physics Computational chemistry Atomic physics Quantum chemistry Jellium Electron Free electron model HartreeFock method Dirac equation Orbital-free density functional theory Strictly-Correlated-Electrons density functional theory
108	Sketchy Sketches: Hiding Chemistry in Plain Sight John May, Daniel Lowe and Roger Sayle NextMove Software Ltd, Cambridge, UK. Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2016-07-12 07:21:02 Computational chemistry ChemDraw Organic chemistry Substituent United States Patent and Trademark Office Patent Chemical table file Poly Alkyl
109	Component-Based Software Architecture for Computational Landscape Modeling Gregory E. Tucker1, Nicole M. Gasparini2, and Erkan Istanbulluoglu3 1 Cooperative Institute for Research in Environmental Sciences (CIRES) and D Add to Reading List Source URL: cybergis.cigi.uiuc.edu Language: English - Date: 2013-09-17 10:14:56 Environmental soil science Hydrology Soil science Aquatic ecology Environmental chemistry Hydrological transport model Surface runoff Ecohydrology Landscape evolution model Component Erosion Environmental science
110	APPENDIX 1 List of selected sites in the various part of the world at which QMS is carried out, and prominent scientists. Same order as in Section 3. Add to Reading List Source URL: www.iaqms.org Language: English - Date: 2010-02-28 06:24:47 Computational chemistry Molecular modelling Theoretical chemistry Quantum chemistry Molecular dynamics Henry F. Schaefer III Force field Quantum mechanics Draft:Bernd Michael Rode Bernd Michael Rode