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Ab initio quantum chemistry methods
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61	Halogenated Hydrocarbons and Halomethanediols: A Study of the Atmospheric Implications of Proposed Replacements for Chlorofluorocarbons (CFCs) Mónica Martínez-Avilés Add to Reading List Source URL: gcep.host.ualr.edu Language: English - Date: 2007-08-01 17:38:51 Ab initio quantum chemistry methods Ab initio Hartree–Fock method Force field Møller–Plesset perturbation theory Ozone Molecular dynamics Crystal Chemistry Computational chemistry Theoretical chemistry
62	Ab initio computational methods for the prediction of stability, structure and properties of minerals at high pressure and high temperature conditions Mauro Prencipe Dip. Scienze Mineralogiche e Petrologiche – Universi Add to Reading List Source URL: speakerd.s3.amazonaws.com Language: English - Date: 2014-06-04 10:41:22 Science Quantum mechanics Computational chemistry Theoretical chemistry Molecular Hamiltonian Born–Oppenheimer approximation Density functional theory Schrödinger equation Crystal Chemistry Physics Quantum chemistry
63	PDF Document Add to Reading List Source URL: media.wiley.com Language: English - Date: 2013-08-26 19:15:32 Computational chemistry Quantum chemistry Atomic physics Spectroscopy Density functional theory Time-dependent density functional theory Ab initio quantum chemistry methods Electronic correlation Excited state Chemistry Physics Theoretical chemistry
64	Mauro Prencipe Dip. Scienze Mineralogiche e Petrologiche - Univ. di Torino RAA 2011 Parma, 5-8 settembre 2011 Add to Reading List Source URL: speakerd.s3.amazonaws.com Language: English - Date: 2014-06-04 10:27:00 Theoretical chemistry Spectroscopy Raman spectroscopy Crystal Phonon Chemistry Ab initio quantum chemistry methods Computational chemistry
65	PDF Document Add to Reading List Source URL: www.wiley-vch.de Language: English - Date: 2009-04-17 07:48:02 Theoretical chemistry Amsterdam Density Functional Karl James Jalkanen Vibrational circular dichroism Ab initio quantum chemistry methods Spectroscopy Nuclear magnetic resonance Raman scattering Chemical structure Chemistry Science Computational chemistry
66	facilities and methods Downloaded by [Oak Ridge National Laboratory], [Witold Nazarewicz] at 13:47 15 July 2011 The UNEDF Project Overview Add to Reading List Source URL: www.unedf.org Language: English - Date: 2011-07-16 19:52:13 Baryons Density functional theory Theoretical chemistry Nuclear force Ab initio quantum chemistry methods Neutron Nuclear structure Three-body force Nuclear matter Physics Chemistry Nuclear physics
67	J. Phys. Chem. A 1999, 103, [removed]Dipole-Bound Anion of the HNNH3 Isomer of Hydrazine. An Ab Initio Study Piotr Skurski Add to Reading List Source URL: simons.hec.utah.edu Language: English - Date: 2008-07-29 17:15:08 Atomic physics Chemical properties Electron Leptons Dipole Ionization energy Chemical bond Quantum chemistry composite methods Chemistry Physics Quantum chemistry
68	Microsoft PowerPoint - 2012_Workshops_Poster.ppt [Compatibility Mode] Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:29 Theoretical chemistry Computational chemistry Computational physics Electronic band structure Ab initio quantum chemistry methods Centre européen de calcul atomique et moléculaire ACES Density functional theory Ab initio Chemistry Physics Science
69	Proposal for ESF Research Networking Programme (PESC) Advanced Concepts in ab-initio Simulations of Materials Acronym: Psi-k Principal Applicants: Nieminen, Risto Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:31 Density functional theory Computational chemistry Theoretical chemistry Crystal Ab initio quantum chemistry methods CONQUEST SIESTA Molecular dynamics Hybrid functional Chemistry Physics Science
70	Proposal for ESF Research Networking Programme (PESC) Advanced Concepts in ab-initio Simulations of Materials Acronym: Psi-k Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:31 Density functional theory Computational chemistry Theoretical chemistry Computational physics Crystal CONQUEST SIESTA Ab initio quantum chemistry methods Molecular dynamics Chemistry Science Physics

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