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Density functional theory
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221	2009 APS March Meeting Pittsburgh, Pennsylvania http://www.aps.org/meetings/march/index.cfm Monday, March 16, 2009 8:00AM - 11:00AM Add to Reading List Source URL: flux.aps.org Language: English - Date: 2009-03-27 10:13:36 Density functional theory Theoretical chemistry Quantum chemistry Computational chemistry Crystal Hybrid functional Time-dependent density functional theory Axel D. Becke Local-density approximation Chemistry Physics Quantum mechanics
222	Short-range order in In2O3 films deposited at different temperatures by PLD A. Yan a, K. B. Borisenko c, A. I. Kirkland c, D. B. Buchholz a, R. P. H. Chang a, V.P. Dravid a a Dept. of Materials Science and Engineering &M Add to Reading List Source URL: www.mrsec.northwestern.edu Language: English - Date: 2013-03-08 15:19:15 Amorphous solids Semiconductor device fabrication Thin film deposition Phases of matter Laser machining Pulsed laser deposition Materials Research Science and Engineering Centers Indium(III) oxide Density functional theory Chemistry Matter Materials science
223 $Crystallography / Condensed matter physics / Electron / Quantum chemistry / Electron diffraction / Electron density / X-ray crystallography / Structure factor / Density functional theory / Physics / Chemistry / Diffraction$	Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations Add to Reading List Source URL: www.bnl.gov Language: English - Date: 2011-04-05 11:33:53 Crystallography Condensed matter physics Electron Quantum chemistry Electron diffraction Electron density X-ray crystallography Structure factor Density functional theory Physics Chemistry Diffraction
224	THE JOURNAL OF CHEMICAL PHYSICS 123, 084314 共2005兲 A hierarchical family of three-dimensional potential energy surfaces for He-CO Kirk A. Petersona兲 Department of Chemistry, Washington State University, Pullman, W Add to Reading List Source URL: faculty.gvsu.edu Language: English - Date: 2013-11-26 13:46:48 Coupled cluster Basis set Density functional theory Chemistry Theoretical chemistry Computational chemistry
225	Gaussian 09 Revision C.01 Release Notes 28 September 2011 Contents Features and Usage Notes: Rev C.01....................................................................................................................... Add to Reading List Source URL: www.gaussian.com Language: English - Date: 2014-02-27 14:34:47 Theoretical chemistry Computational physics Molecular modelling Gaussian Hartree–Fock method ONIOM Density functional theory Molecular mechanics Time-dependent density functional theory Chemistry Computational chemistry Quantum chemistry
226	Gaussian 09 Revision B.01 Release Notes Contents Feature and Usage Notes: Rev B ............................................................................................................................................ Add to Reading List Source URL: www.gaussian.com Language: English - Date: 2014-02-27 14:34:47 Computational chemistry Quantum chemistry Theoretical chemistry Density functional theory Computational physics Gaussian Hartree–Fock method ONIOM Hybrid functional Chemistry Physics Science
227	Gaussian 09 Revision A.02 Release Notes 13 May 2013 Usage Notes ♦ If CIS frequencies are to be used with the Herzberg-Teller or Franck-Condon-Herzberg-Teller analysis, the CIS frequencies mustbe done numerically (Freq= Add to Reading List Source URL: www.gaussian.com Language: English - Date: 2014-02-27 14:34:47 Theoretical chemistry Computational physics Quantum chemistry Gaussian Hartree–Fock method PM3 ACES Polarizable continuum model Density functional theory Chemistry Science Computational chemistry
228	Nicholas Handy[removed]Nicholas Charles Handy was born in Swindon, Wiltshire on 17 June 1941 – at a critical time during World War II. His father was a corn merchant and his maternal grandparents were farmers. He att Add to Reading List Source URL: www.iaqms.org Language: English - Date: 2013-07-17 00:07:25 Theoretical chemistry Physical chemists Computational chemistry Quantum chemistry CADPAC Density functional theory Nicholas C. Handy John Pople Quantum mechanics Chemistry Science Fellows of the Royal Society
229	MECHANISTIC MODEL OF HYDROCARBON EPOXIDATION The researchers are using kinetics and quantum mechanical calculations to elucidate the catalytic reaction mechanism of hydrocarbon epoxidation. Principal Investigators: Linda Add to Reading List Source URL: www.mccormick.northwestern.edu Language: English - Date: 2014-08-18 18:10:30 Quantum chemistry Catalysis Benzene Density functional theory Chemical kinetics Chemistry Computational chemistry ONIOM
230	User’s Manual for qinf Quantum Information and Entanglement Package v[removed]For The Maxima Computer Algebra System G. John Lapeyre, Jr. September 2, 2008 Copyright (c[removed]Gerald John Lapeyre Jr. Permission is granted Add to Reading List Source URL: www.johnlapeyre.com Language: English - Date: 2008-09-02 17:32:19 Quantum mechanics Linear algebra Quantum information science Functional analysis Matrix theory Bra-ket notation Density matrix Quantum state Tensor Algebra Physics Mathematics

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