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Ab initio quantum chemistry methods
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51	Microsoft Word[removed]Yunjie Xu.doc Add to Reading List Source URL: www.cfel.de Language: English - Date: 2013-05-15 18:52:00 Spectroscopy Biochemistry Physical chemistry Vibrational circular dichroism Chirality Circular dichroism Ab initio quantum chemistry methods Raman optical activity Chemistry Polarization Stereochemistry
52	Microsoft Word - review[removed]rev.doc Add to Reading List Source URL: downloads.hindawi.com Language: English - Date: 2014-08-28 17:27:51 Computational chemistry Molecular modelling Quantum chemistry Potential energy surface Ab initio quantum chemistry methods Force field Density functional theory Molecular mechanics Born–Oppenheimer approximation Chemistry Theoretical chemistry Intermolecular forces
53	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: 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
54	TD01 15:00 – 15:17 n* INTERACTION: TOO WEAK BUT CAN COMPETE WITH STRONG HYDROGEN BONDING INTERACTION Santosh K. Singh, Sumit Kumar, Jamuna Vaishnav, Aloke Das Department of Chemistry, Indian Institute of Science Add to Reading List Source URL: www.chem.uni-wuppertal.de Language: English - Date: 2014-09-26 11:54:45 Quantum chemistry Scattering Observational astronomy Vibronic coupling Infrared spectroscopy Franck–Condon principle Ab initio quantum chemistry methods Benzyl Emission spectrum Chemistry Physics Spectroscopy
55	SB01 9:00 – 9:17 Ab initio CALCULATIONS FOR THE GROUP 2 M2O HYPERMETALLIC OXIDES B. Ostojić1, Per Jensen2, P. A. Schwerdtfeger3, and P. R. Bunker4 1 Institute of Chemistry, Technology and Metallurgy, University of Be Add to Reading List Source URL: www.chem.uni-wuppertal.de Language: English - Date: 2014-09-26 11:54:46 Theoretical chemistry Computational chemistry Quantum chemistry Franck–Condon principle ACES Infrared spectroscopy Ab initio quantum chemistry methods Energy level MOLPRO Chemistry Spectroscopy Molecular physics
56	American Mineralogist, Volume 66, pages[removed],l98I A molecular orbital study of rings in silicatesand siloxanes Bnyex C. CnerouMAKos Department of Geological Sciences Virginia Polytechnic Institute and State Univers Add to Reading List Source URL: rruff.info Language: English - Date: 2007-03-20 18:48:00 Silicate Tetrahedron Zussmanite Siloxane Rings of Saturn Ring strain Ab initio quantum chemistry methods Crystal structure Pabstite Chemistry Excipients Silicon dioxide
57	Microsoft Word - report.docx Add to Reading List Source URL: web-japps.ias.ac.in Language: English - Date: 2014-02-19 06:43:26 Arieh Warshel Computational chemistry Force field Quantum mechanics Chemist Ab initio quantum chemistry methods Chemistry Theoretical chemistry Quantum chemistry
58	Program Report http://oasys.acs.org/acs/230nm/comp/programs/programreport.cgi?p... Emma M. Ortega, Jose L. Guinon, Jose Garcia-Anton, and Valentin Perez-Herranz, Departamento de Ingenieria Quimica y Nuclear, Universidad Add to Reading List Source URL: oldwww.acscomp.org Language: English - Date: 2011-07-01 06:30:52 Theoretical chemistry Molecular modelling Force field Molecular dynamics Docking Crystal Drug design NWChem Ab initio quantum chemistry methods Chemistry Science Computational chemistry
59	CHEM 4660: Computational Chemistry CHEM 7800 A01 Topics in Theoretical Chemistry: Computational Chemistry I Course Syllabus – 2014 Instructors Georg Schreckenbach Office: 552 Parker Building Add to Reading List Source URL: home.cc.umanitoba.ca Language: English - Date: 2014-07-09 08:40:24 Theoretical chemistry Quantum chemistry Post-Hartree–Fock Molecular dynamics Chemist Hartree–Fock method Ab initio quantum chemistry methods Molecular modelling Molecular orbital theory Chemistry Computational chemistry Science
60	STRUCTURES OF TWO ISOMERS OF NITROUS TETRAMER FROM THEIR INFRARED SPECTRA OXIDE J. NOROOZ OLIAEE, F. MIVEHVAR, M. DEHGHANY, Add to Reading List Source URL: www.chem.uni-wuppertal.de Language: English - Date: 2014-05-15 04:06:29 Science Theoretical chemistry Ab initio quantum chemistry methods Computational chemistry ACES Rotational spectroscopy Molecular geometry Stark effect Infrared spectroscopy Chemistry Spectroscopy Physics

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