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Density functional theory
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71	PHYSICAL REVIEW B 82, 205104 共2010兲 Understanding the L2,3 x-ray absorption spectra of early 3d transition elements Robert Laskowski and Peter Blaha Institute of Materials Chemistry, Vienna University of Technology, Add to Reading List Source URL: publik.tuwien.ac.at Language: English - Date: 2010-11-04 07:25:31 Density functional theory Electron Physics Condensed matter physics Crystal
72	This article was downloaded by: [University College London] On: 15 December 2008 Access details: Access Details: [subscription numberPublisher Taylor & Francis Informa Ltd Registered in England and Wales Regi Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2010-02-11 04:51:45 Crystal Density functional theory Iron Periodic table Chemistry Condensed matter physics Chemical properties
73	Nagoya University Platform: Theoretical Nano-Energy Chemistry Colloquium Add to Reading List Source URL: www.rcms.nagoya-u.ac.jp Language: English - Date: 2015-04-17 00:32:05 Density functional theory Functional
74	Dalton Transactions View Article Online PAPER Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2013-03-06 12:48:07 Density functional theory Crystal Ab initio quantum chemistry methods Møller–Plesset perturbation theory Design for testing Hybrid functional Dalton Chemistry Theoretical chemistry Computational chemistry
75	RICE UNIVERSITY Linear Scaling Density Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions by Add to Reading List Source URL: scuseria.rice.edu Language: English - Date: 2006-05-03 17:46:09 Quantum chemistry Atomic physics Crystal Numerical analysis Gaussian Density functional theory Ab initio quantum chemistry methods Basis set Fast multipole method Chemistry Theoretical chemistry Computational chemistry
76	THE JOURNAL OF CHEMICAL PHYSICS 126, 194502 共2007兲 Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan London Centre for Nanotechnology, UCL, London WC1H OAH, United Kin Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2010-02-11 05:02:36 Phase transitions Computational chemistry Temperature Condensed matter physics Density functional theory Melting point Electronic band structure Crystal Molecular dynamics Chemistry Physics Science
77	Time-dependent density functional theory calculations to guide the development of modified organic scintillating materials Lindsay Shuller-Nickles Clemson University Shaniqua Young (SCSU), Ayman Seliman (CU), Add to Reading List Source URL: www.rrmc.info Language: English - Date: 2014-12-28 19:28:09 Density functional theory Quantum mechanics Computational chemistry Quantum chemistry Theoretical chemistry Time-dependent density functional theory Schrödinger equation Excited state Physics Chemistry Science
78	PHYSICAL REVIEW B 85, Constraints on the phase diagram of molybdenum from first-principles free-energy calculations C. Cazorla,1,2,3 D. Alf`e,2,3,4,5 and M. J. Gillan3,4,5 1 Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2012-02-18 05:19:47 Condensed matter physics Materials science Chemical properties State functions Crystal structure Phonon Density functional theory Molecular dynamics Crystal Chemistry Physics Crystallography
79	PHYSICAL REVIEW LETTERS PRL 102, week ending 5 JUNE 2009 Add to Reading List Source URL: publik.tuwien.ac.at Language: English - Date: 2009-06-03 11:16:35 Hybrid functional Local-density approximation Science Density functional theory Crystal Electronic band structure
80	Joint 21st AIRAPT and 45th EHPRG Int. Conf. on High Pressure Science and Technology IOP Publishing Journal of Physics: Conference Seriesdoi:Melting curve and Hugoniot of Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2010-02-11 04:58:51 Science Crystal Density functional theory Rankine–Hugoniot conditions

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