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Density functional theory
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81	THE JOURNAL OF CHEMICAL PHYSICS 130, 174707 共2009兲 Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band C. Cazorla,1,2,3,a兲 D. Alfè,1,2,3,4 and M. J. Gillan Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2010-02-10 03:34:23 Phase transitions Condensed matter physics Statistical mechanics Density functional theory Crystal Melting Heat capacity Density of states Chemical element Physics Chemistry Science
82	PHYSICAL REVIEW B 90, Quantum phase transition with a simple variational ansatz Y. Lutsyshyn,1,* G. E. Astrakharchik,2,† C. Cazorla,3 and J. Boronat2,† 1 Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2014-12-11 11:21:16 Quantum Monte Carlo Condensed matter physics Quantum phases Phase transition Diffusion Monte Carlo Quantum phase transition Quantum mechanics Density functional theory Crystal Physics Quantum chemistry Statistical mechanics
83	PHYSICAL REVIEW B 91, First-principles modeling of quantum nuclear effects and atomic interactions in solid 4 He at high pressure Claudio Cazorla1 and Jordi Boronat2,* 1 Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2015-01-07 11:07:34 Atomic physics Molecular physics Spectroscopy Bosons Density functional theory Electronic band structure Crystal Electron Helium Chemistry Physics Quantum chemistry
84	Commentary on “The Most-Cited Physicists of the Past 30 Years” and “The Most-Cited Physics Papers of the Past 30 Years”: Leadership Role of Density Functional Theory Introduction Journal articles in science typic Add to Reading List Source URL: tulane.edu Language: English - Date: 2011-05-31 10:45:09 John Perdew Academic publishing Bibliometrics Walter Kohn Density functional theory H-index Citation Pierre Hohenberg Institute for Scientific Information Academia Knowledge Science
85	PHYSICAL REVIEW B 77, 224103 共2008兲 Zero-temperature generalized phase diagram of the 4d transition metals under pressure C. Cazorla,1,2,3 D. Alfè,1,2,3,4 and M. J. Gillan1,2,3 1London Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2010-02-11 04:55:08 Condensed matter physics Periodic table Crystal structure Mineralogy Density functional theory Crystal Close-packing of equal spheres Electronic band structure Cubic crystal system Chemistry Crystallography Materials science
86	RICE UNIVERSITY Correcting the Self-Interaction Error of Approximate Density Functionals by Oleg A. Vydrov Add to Reading List Source URL: scuseria.rice.edu Language: English - Date: 2007-07-20 23:38:15 Atomic physics Ions Molecular physics Physical chemistry Hybrid functional Density functional theory Electron Ionization Chemical bond Chemistry Physics Quantum chemistry
87	344 J. Phys. Chem. B 2003, 107, pKa Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson-Boltzmann Continuum-Solvation Model Add to Reading List Source URL: www.wag.caltech.edu Language: English - Date: 2004-02-24 15:34:19 Solutions Equilibrium chemistry Solvent effects Acid dissociation constant Tautomer Keto-enol tautomerism Enol Hydronium Proton affinity Chemistry Physical chemistry Acids
88	PDF Document Add to Reading List Source URL: tulane.edu Language: English - Date: 2011-05-31 10:47:49 Computational physics Computational chemistry Theoretical chemistry Density functional theory Ab initio quantum chemistry methods Pseudopotential Physical Review John Perdew Chemistry Physics Science
89	PDF Document Add to Reading List Source URL: www.kofo.mpg.de Language: English - Date: 2014-11-10 05:44:33 Theoretical chemistry Ab initio quantum chemistry methods Molecular physics MNDO Semi-empirical quantum chemistry method Density functional theory Molecular dynamics Force field NDDO Chemistry Computational chemistry Molecular modelling
90	Microsoft Word - F-BRIDGE - D221 - revision 0 - Assessment of atomistic modeling methods - v8 validated.doc Add to Reading List Source URL: www.f-bridge.eu Language: English - Date: 2013-04-23 06:24:59 Quantum chemistry Computational chemistry Density functional theory Atomic physics Hybrid functional Ab initio quantum chemistry methods Molecular dynamics Local-density approximation Jellium Chemistry Physics Theoretical chemistry

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