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Density functional theory
Results: 328

#	Item
261	In conjunction with ESF RNP “Advanced Concepts in ab-initio Simulations of Materials” 07 – 11 February, Jülich, Germany “Muffin-Tin Recipes - Hands-on Workshop on Electronic Structure Calculations with the FLEUR Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:28 Physics CP2K ABINIT Centre européen de calcul atomique et moléculaire Ambient intelligence Molecular dynamics PSI Science Density functional theory Chemistry
262	Industry interactions of the electronic structure research community in Europe A survey carried out on behalf of the Psi-k network and the CECAM-UK-JCMaxwell Node Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2014-04-29 07:30:54 Electronic band structure Density functional theory Graphene Materials science Ab initio Physics Quantum mechanics Chemistry
263	Microsoft PowerPoint - 2012_Workshops_Poster.ppt [Compatibility Mode] Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:29 Theoretical chemistry Computational chemistry Computational physics Electronic band structure Ab initio quantum chemistry methods Centre européen de calcul atomique et moléculaire ACES Density functional theory Ab initio Chemistry Physics Science
264	A scalable method for ab initio computation of free energies in nanoscale systems M. Eisenbach∗ , C.-G. Zhou† , D. M. Nicholson∗ , G. Brown‡ , J. Larkin§ , and T. C. Schulthess¶ ∗ Oak Ridge National Laborato Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:55 Molecular modelling Density of states Molecular dynamics Density functional theory Partition function Physics Computational chemistry Chemistry
265	rsta.royalsocietypublishing.org Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Add to Reading List Source URL: attaccalite.altervista.org Language: English - Date: 2014-02-25 16:00:56 Computational chemistry Theoretical chemistry Density functional theory Computational physics Hybrid functional Crystal Time-dependent density functional theory Hartree–Fock method Electronic band structure Chemistry Physics Quantum chemistry
266	Proposal for ESF Research Networking Programme (PESC) Advanced Concepts in ab-initio Simulations of Materials Acronym: Psi-k Principal Applicants: Nieminen, Risto Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:31 Density functional theory Computational chemistry Theoretical chemistry Crystal Ab initio quantum chemistry methods CONQUEST SIESTA Molecular dynamics Hybrid functional Chemistry Physics Science
267	Proposal for ESF Research Networking Programme (PESC) Advanced Concepts in ab-initio Simulations of Materials Acronym: Psi-k Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:31 Density functional theory Computational chemistry Theoretical chemistry Computational physics Crystal CONQUEST SIESTA Ab initio quantum chemistry methods Molecular dynamics Chemistry Science Physics
268	THE JOURNAL OF CHEMICAL PHYSICS 125, 194510 共2006兲 Correlated hydrogen bonding fluctuations and vibrational cross peaks in N-methyl acetamide: Simulation based on a complete electrostatic density functional theory m Add to Reading List Source URL: www.thayashi.com Language: English - Date: 2010-11-23 23:10:56 Amide Hydrogen bond Chemistry Chemical bonding Functional groups
269	PHYSICAL REVIEW A 85, [removed]Time-dependent density-functional-theory calculation of high-order-harmonic generation of H2 Xi Chu Center for Biomolecular Structure and Dynamics, Department of Chemistry and Biochem Add to Reading List Source URL: www.theochem.ru.nl Language: English - Date: 2012-05-01 17:46:56 Chemical properties Condensed matter physics Ions Nonlinear optics Time-dependent density functional theory Free electron model Ionization energy Dipole Autocorrelation Chemistry Physics Quantum chemistry
270	PHYSICAL REVIEW A 87, [removed]Role of resonance-enhanced multiphoton excitation in high-harmonic generation of N2 : A time-dependent density-functional-theory study Xi Chu Department of Chemistry and Biochemistry Add to Reading List Source URL: www.theochem.ru.nl Language: English - Date: 2013-02-01 19:05:12 Atomic physics Molecular physics Theoretical chemistry Computational chemistry High Harmonic Generation Ionization energy Atomic orbital Time-dependent density functional theory Molecular orbital Chemistry Physics Quantum chemistry

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