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Computational chemistry
Results: 1931

#	Item
721	Overview of the Ibercivis project 6th BOINC Workshop Fermín Serrano BIFI - Universidad de Zaragoza London 2010 Add to Reading List Source URL: boinc.berkeley.edu Language: English - Date: 2010-09-01 06:36:05 Ibercivis Bioinformatics Molecular modelling Protein structure University of Zaragoza Institute for Biocomputation and Physics of Complex Systems Computational chemistry Berkeley Open Infrastructure for Network Computing BiFi Software Science Free software
722	I NDUS TRY DO CTORAL T RAI NI NG CE NTRE IN MATHEMATICS & STATISTICS Add to Reading List Source URL: www.atn.edu.au Language: English - Date: 2015-03-22 22:56:46 Force field Quantum mechanics Molecule Physics Petascale Chemical equilibrium Computational chemistry Arieh Warshel Chemistry Science Molecular modelling
723	OECD QSAR Toolbox v.3.2 Step by step example how to predict acute aquatic toxicity to Daphnia for the 3-ethyl-5-methyl-3methoxyphenol by the trend analysis approach The OECD QSAR Toolbox for Grouping Chemicals into Categ Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:22 Cheminformatics Computational chemistry Quantitative structure–activity relationship Science Workflow technology Organisation for Economic Co-operation and Development Workflow Business Pharmacology Medicinal chemistry Chemistry
724	Interactive molecular dynamics Daniel V. Schroedera) Physics Department, Weber State University, Ogden, Utah[removed]Received 6 August 2014; accepted 27 October[removed]Physics students now have access to interactive m Add to Reading List Source URL: physics.weber.edu Language: English - Date: 2015-02-28 19:02:35 Thermodynamics Physical quantities Computational chemistry Statistical mechanics Condensed matter physics Molecular dynamics Gas Heat capacity Thermodynamic equilibrium Chemistry Physics Science
725	Chemical Physics[removed]–189 www.elsevier.com/locate/chemphys Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule WanZhen Liang 1, Satoshi Yokojima 2, GuanHua Chen * Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Science Computational chemistry Theoretical chemistry Quantum mechanics Polarization Circular dichroism Hartree–Fock method Hamiltonian Chemistry Physics Quantum chemistry
726	THE JOURNAL OF CHEMICAL PHYSICS 135, [removed]Time-dependent density functional theory based Ehrenfest dynamics Fan Wang,1,2 Chi Yung Yam,2 LiHong Hu,2,3 and GuanHua Chen2,a) 1 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-11-17 00:30:44 Theoretical chemistry Computational chemistry Computational physics Atomic physics Time-dependent density functional theory Hartree–Fock method Density functional theory Molecular dynamics Matrix Chemistry Physics Quantum chemistry
727	[removed]OECD QSAR Toolbox v.3.0 Step-by-step example of how to evaluate an ad-hoc category of aliphatic amines and to predict an ecotoxicological endpoint Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2013-02-11 07:43:23 Chemistry Science Computational chemistry Quantitative structure–activity relationship Workflow Organisation for Economic Co-operation and Development Business Cheminformatics Pharmacology Medicinal chemistry
728	OECD QSAR Toolbox v.3.1 Predicting skin sensitization potential of 3,4-dinitrophenol taking into account tautomerism Outlook Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2013-06-27 09:23:44 Chemistry Science Cheminformatics Quantitative structure–activity relationship Organisation for Economic Co-operation and Development Tautomer Workflow Business Pharmacology Medicinal chemistry Computational chemistry
729	Chemical Physics Letters[removed]–321 www.elsevier.com/locate/cplett Linear regression correction to ﬁrst principle theoretical calculations – Improved descriptors and enlarged training set Xue-Mei Duan a, Zh Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Chemical bonding Computational chemistry Atomic physics Hybrid functional Density functional theory Electronic correlation Basis set Resonance Chemistry Physics Quantum chemistry
730	Combined QM/MM and Path Integral Simulations of Kinetic Isotope Effects in the Proton Transfer Reaction Between Nitroethane and Acetate Ion in Water JIALI GAO,1,2 KIN-YIU WONG,1 DAN T. MAJOR1,3 1 Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Computational chemistry Statistical mechanics Chemical kinetics Kinetic isotope effect Physical organic chemistry Free energy perturbation Molecular dynamics Quantum mechanics Path integral formulation Physics Chemistry Science

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