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Ab initio quantum chemistry methods
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81	BSSE-Corrected Geometry and Harmonic and Anharmonic Vibrational Frequencies of Formamide–Water and Formamide–Formamide Dimers A. BENDE,1,2 S. SUHAI2 1 Add to Reading List Source URL: adatbank.transindex.ro Language: English - Date: 2011-06-28 10:46:16 Theoretical chemistry Chemical bonding Basis set superposition error Intermolecular forces Ab initio quantum chemistry methods Crystal Møller–Plesset perturbation theory Water dimer Hydrogen bond Chemistry Quantum chemistry Computational chemistry
82	Tools and Methods for Multiscale Biomolecular Simulations Celeste Sagui Department of Physics, NC State University, Raleigh, NC Outline Add to Reading List Source URL: www.mcc.uiuc.edu Language: English - Date: 2011-12-30 23:13:08 Theoretical chemistry Multigrid method Numerical analysis Force field Ewald summation Implicit solvation Ab initio quantum chemistry methods Density functional theory AMBER Chemistry Computational chemistry Molecular modelling
83	18 May[removed]Chemical Physics Letters[removed]±432 Add to Reading List Source URL: www.chem.wayne.edu Language: English - Date: 2001-05-18 11:03:37 Quantum chemistry Molecular physics Chemical properties Quadratic configuration interaction Ab initio quantum chemistry methods Energy level Chemistry Theoretical chemistry Computational chemistry
84	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
85	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
86	Input Description 2-1 Add to Reading List Source URL: www.msg.chem.iastate.edu Language: English - Date: 2013-06-18 13:15:37 Quantum chemistry Fragment molecular orbital GAMESS Coupled cluster Electronic correlation Ab initio quantum chemistry methods Multi-configurational self-consistent field Møller–Plesset perturbation theory Hartree–Fock method Chemistry Computational chemistry Theoretical chemistry
87	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
88	PDF Document Add to Reading List Source URL: users.ictp.it Language: English - Date: 2007-06-20 07:44:50 Science Computational chemistry Roberto Car Car–Parrinello molecular dynamics Car–Parrinello method Molecular dynamics International School for Advanced Studies Ab initio quantum chemistry methods Ab initio Chemistry Physics Density functional theory
89	Untitled Add to Reading List Source URL: amods.kaeri.re.kr Language: English - Date: 2000-09-02 01:12:05 Computational chemistry Theoretical chemistry Atomic physics Hartree–Fock method Electronic correlation Ab initio quantum chemistry methods Density functional theory Atomic orbital Helium atom Chemistry Physics Quantum chemistry
90	PDF Document Add to Reading List Source URL: media.iupac.org Language: English - Date: 2004-06-03 12:14:21 Computational chemistry Hybrid functional Ab initio quantum chemistry methods Hartree–Fock method Quantum chemistry Crystal Axel D. Becke Chemistry Theoretical chemistry Density functional theory

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