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Density functional theory
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91	Microsoft Word - F-BRIDGE - D131 - revision 1 - Cluster Expansion Model for UPuC and UPuO - validated.doc Add to Reading List Source URL: www.f-bridge.eu Language: English - Date: 2013-04-23 06:25:45 Carcinogens Plutonium Carbide Chemical element Ab initio quantum chemistry methods Oxide Density functional theory Chemistry Anions Actinides
92	Microsoft Word - F-BRIDGE - D122 - revision 0 - Electronic structure investigation of bulk actinide carbides - validated.docx Add to Reading List Source URL: www.f-bridge.eu Language: English - Date: 2013-04-23 06:25:54 Actinides Nuclear materials Chemical elements Density functional theory Nuclear reprocessing Hybrid functional Crystal Nuclear fuel Strongly correlated material Chemistry Physics Matter
93	A quantum informed continuum model for ferroelectric materials William Oates Florida Center for Advanced Aero Propulsion (FCAAP), Florida A&M/Florida State University, Department of Mechanical Engineering, Tallahassee, F Add to Reading List Source URL: www.eng.fsu.edu Language: English - Date: 2014-06-30 07:45:04 Quantum chemistry Materials science Condensed matter physics Ferroelectricity Crystal Electron Density functional theory Gauge theory Polarization density Physics Solid mechanics Tensors
94	PHYSICAL REVIEW B 87, First-principles time-dependent quantum transport theory Yu Zhang, Shuguang Chen, and GuanHua Chen* Department of Chemistry, The University of Hong Kong, Hong Kong, China (Received 21 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2013-04-11 11:00:48 Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Chemistry Physics Computational chemistry
95	View Online / Journal Homepage / Table of Contents for this issue Chem Soc Rev Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 06:51:09 Computational chemistry Theoretical chemistry Quantum chemistry Matrix theory Matrices Matrix Hartree–Fock method Diagonalizable matrix Density functional theory Algebra Chemistry Linear algebra
96	View Online PCCP Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-08-31 09:11:14 Time-dependent density functional theory Runge–Gross theorem Analytic function Kohn–Sham equations Anthony E. Siegman Chemistry Density functional theory Physics
97	J. Phys. Chem. C 2008, 112, 16655–Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Dye-sensitized solar cells Ultraviolet radiation Crystal Time-dependent density functional theory Molecular orbital Titanium dioxide Chemistry Computational chemistry Quantum chemistry
98	SCIENCE CHINA Chemistry • REVIEWS • Progress of Projects Supported by NSFC · SPECIAL ISSUE · Chemical Methodology January 2014 Vol.57 No.1: 70–77 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2015-04-22 02:25:20 Computational chemistry Theoretical chemistry Quantum chemistry Computational physics Atomic physics Time-dependent density functional theory Ab initio quantum chemistry methods Hartree–Fock method Density functional theory Chemistry Physics Science
99	THE UNIVERSITY OF HONG KONG Department of Chemistry, Physics and Strategic Theme on Computational Sciences JOINT SEMINAR Pragmatic Approaches in Time-dependent Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2009-11-30 04:30:27 Quantum chemistry Computational physics Density functional theory Computational chemistry Theoretical chemistry Time-dependent density functional theory Quantum dot Chemistry Physics Quantum mechanics
100	Chemical Physics Letters–321 www.elsevier.com/locate/cplett Linear regression correction to ﬁrst principle theoretical calculations – Improved descriptors and enlarged training set Xue-Mei Duan a, Zh Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Chemical bonding Computational chemistry Atomic physics Hybrid functional Density functional theory Electronic correlation Basis set Resonance Chemistry Physics Quantum chemistry

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