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Computational and Theoretical Chemistry
Results: 190

#	Item
181	Lecture notes on Tight-Binding Molecular Dynamics, and Tight-Binding justification of classical potentials Furio Ercolessi Add to Reading List Source URL: www.ud.infn.it Language: English - Date: 2010-11-03 19:11:39 Computational chemistry Theoretical chemistry Atomic physics Antibonding Tight binding Chemical bond Atomic orbital Basis set Molecular dynamics Chemistry Quantum chemistry Chemical bonding
182	ADVANCES IN ELECTRONIC STRUCTURE THEORY: GAMESS A DECADE LATER MARK S. GORDON AND MICHAEL W. SCHMIDT Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2013-11-12 12:28:35 Theoretical chemistry Multi-configurational self-consistent field Electronic correlation GAMESS Complete active space Configuration interaction Coupled cluster Multireference configuration interaction Molecular orbital Chemistry Computational chemistry Quantum chemistry
183	molecular orbital A one-electron wavefunction describing an electron moving in the effective field provided by the nuclei and all other electrons of a molecular entity Add to Reading List Source URL: old.iupac.org Language: English - Date: 1999-08-11 16:00:57 Chemical bonding Computational chemistry Molecular physics Theoretical chemistry Molecular orbital Atomic orbital Localized molecular orbitals Linear combination of atomic orbitals Electron Chemistry Physics Quantum chemistry
184	Coupled cluster theory: Fundamentals Wim Klopper and David P. Tew Lehrstuhl für Theoretische Chemie Add to Reading List Source URL: www.ipc.kit.edu Language: English - Date: 2006-10-19 03:43:59 Coupled cluster Theoretical chemistry Hartree–Fock method Chemistry Physics Computational chemistry
185	Ab initio quantum chemistry: Methodology and applications Richard A. Friesner* Add to Reading List Source URL: www.ncbi.nlm.nih.gov Language: English Computational chemistry Quantum chemistry Ab initio quantum chemistry methods Density functional theory MOLCAS Hartree–Fock method ACES Gaussian Crystal Chemistry Science Theoretical chemistry
186	CONSERVATION LAWS AND THE QUANTUM THEORY OF TRANSPORT: THE EARLY DAYS Gordon Baym Add to Reading List Source URL: jfi.uchicago.edu Language: English - Date: 2004-08-26 18:20:23 Computational chemistry Atomic physics Quantum chemistry Theoretical chemistry Hartree–Fock method Statistical mechanics Chemistry Physics Science
187	Curriculum Vitae Trygve Helgaker Name: Add to Reading List Source URL: folk.uio.no Language: English - Date: 2011-07-09 13:19:16 Centre for Theoretical and Computational Chemistry Trygve Helgaker Dalton University of Oslo Chemist ACES Quantum chemistry Computational chemistry Chemistry Theoretical chemistry Science
188	American Mineralogist, Volume 78, pages[removed], 1993 A theoretical study of the molecular basis of the Al avoidancerule and of the Add to Reading List Source URL: www.minsocam.org Language: English - Date: 2007-08-30 10:45:21 Ab initio quantum chemistry methods Computational chemistry Theoretical chemistry Silicon dioxide Isotopes of aluminium Silicate minerals International System of Units Disiloxane Chemical shift Chemistry Nuclear magnetic resonance Spectroscopy
189	E LECTRONIC STRUCTURE STUDIES AND METHOD DEVELOPMENT FOR COMPLEX MATERIALS Add to Reading List Source URL: www.diva-portal.org Language: English - Date: 2013-02-19 04:47:34 Theoretical chemistry Molecular physics Quantum mechanics Computational chemistry Density functional theory Electron configuration Electron Schrödinger equation Ab initio quantum chemistry methods Chemistry Physics Quantum chemistry
190	PDF Document Add to Reading List Source URL: biomedicalcomputationreview.org Language: English - Date: 2008-09-19 19:51:50 Computational chemistry Molecular modelling Computational biology Mathematical and theoretical biology Molecular dynamics Folding@home In silico Metabolism Bioinformatics Science Software Biology

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