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Computational and Theoretical Chemistry
Results: 190

#	Item
11	CHEM 548 Molecular Electronic Structure Spring 2015 Room: Period: Noyes Laboratory 164 Add to Reading List Source URL: www.scs.illinois.edu Language: English - Date: 2015-01-19 11:13:15 Quantum chemistry Theoretical chemistry Computational chemistry HartreeFock method Crystal Molecular orbital theory Gaussian Density functional theory Many-body problem Size consistency and size extensivity Ab initio quantum chemistry methods MOLCAS
12	ADVANCES IN ELECTRONIC STRUCTURE THEORY: GAMESS A DECADE LATER MARK S. GORDON AND MICHAEL W. SCHMIDT DEPARTMENT OF CHEMISTRY AND AMES LABORATORY, IOWA STATE UNIVERSITY, AMES, IA 50011 Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2013-11-12 12:28:35 Quantum chemistry Computational chemistry Theoretical chemistry Multi-configurational self-consistent field Electronic correlation GAMESS Complete active space Coupled cluster MOLCAS Configuration interaction Ab initio quantum chemistry methods NWChem
13	J. Phys. Chem. A 2008, 112, 12510–12517 Microsolvation of Protonated Methane: Structures and Energetics of CH5+(H2)n Alexander Witt,* Sergei D. Ivanov, Harald Forbert, and Dominik Marx Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2008-11-27 03:22:39 Post-HartreeFock methods Theoretical chemistry Computational chemistry Density functional theory Coupled cluster CH5 MllerPlesset perturbation theory MPEG-1 Audio Layer II
14	Collective Dynamics Underlying Allosteric Transitions in Hemoglobin Martin D. Vesper, Bert L. de Groot* Department of Theoretical and Computational Biophysics, Max Planck Institute for Biophysical Chemistry, Go¨ttingen, Add to Reading List Source URL: www3.mpibpc.mpg.de Language: English - Date: 2013-09-26 10:59:29
15	The Quantum Chemistry Group (Hättig Research Group) Our group is working on a number of projects concerned with the accurate description of interactions between molecules and of molecules with surfaces, solvents and ex Add to Reading List Source URL: www.theochem.ruhr-uni-bochum.de Language: English - Date: 2015-07-02 11:19:29 Theoretical chemistry Computational chemistry Quantum chemistry Ab initio quantum chemistry methods TURBOMOLE MOLPRO Intermolecular force Crystal HartreeFock method Spartan PQS
16	Journal of Theoretical and Computational Chemistry Vol. 14, Nopages) # .c World Scienti¯c Publishing Company DOI: S0219633615500236 Add to Reading List Source URL: www.physics.usyd.edu.au Language: English - Date: 2016-01-13 18:18:27
17	MGMS and RSC MMG Young Modellers’ Forum 2015 PROGRAMME & ABSTRACTS Programme of Oral Presentations 9.15 – – 10.00 Add to Reading List Source URL: www.mgms.org Language: English - Date: 2015-11-19 13:54:20 Chemistry Nature Computational chemistry Molecular modelling Chemical bonding Theoretical chemistry Medicinal chemistry Molecular dynamics Drug design Hydrogen bond Solvent models Ligand
18	DESRES/TRDesmond Performance on a Cluster of Multicore Processors Edmond Chow, 1 Charles A. Rendleman,1 Kevin J. Bowers,1 Ron O. Dror,1 Douglas H. Hughes,1 Justin Gullingsrud,1 Federico D. Sacerdoti,1 and Davi Add to Reading List Source URL: www.deshawresearch.com Language: English - Date: 2010-09-27 16:06:44 Computing Chemistry Parallel computing Theoretical chemistry Computational chemistry Molecular dynamics Molecular modelling Scientific modeling Benchmark Multi-core processor Desmond
19	Appendix A: Command Reference Python Commands and Syntax # I am a comment; Python ignores me. """I am also ignored. Me too! """ Add to Reading List Source URL: graylab.jhu.edu Language: English - Date: 2014-09-11 17:11:31 Chemistry Protein structure Bioinformatics Nature Computational chemistry Computer vision Mathematical and theoretical biology STING Docking Side chain Pose
20	Department of Chemistry, June 2015 POSTDOCTORAL SCHOLAR POSITIONS THEORETICAL AND COMPUTATIONAL CHEMICAL PHYSICS RESEARCH TOPICS: (A) Attosecond X-ray Spectroscopy of Molecules Add to Reading List Source URL: mukamel.ps.uci.edu Language: English - Date: 2015-10-13 14:55:05

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