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Ab Initio
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#	Item
91	Quantum Chemistry on GPUs 名大エコトピア安田耕二クロスアビリティ古賀良太 Summary of ab initio calculation GPU acceleration of Density functional calculation (Gaussian), Add to Reading List Source URL: accc.riken.jp Language: English
92	HRMS, 24th Colloquium, Dijon, France, Aug, 2015 AB INITIO STUDY OF THE CH4 –Ar POTENTIAL AND INDUCED DIPOLE SURFACES: TRUE BOUND DIMER CONTENT AND COLLISION-INDUCED ABSORPTION Y. N. KALUGINA, Tomsk State Unive Add to Reading List Source URL: vesta.u-bourgogne.fr Language: English - Date: 2015-05-19 10:35:43
93	AB-INITIO SIMULATIONS IN MATERIALS SCIENCE J. Hafner ¨ Materialphysik and Center for Computational Material Institut fur Add to Reading List Source URL: cms.mpi.univie.ac.at Language: English - Date: 2003-02-06 08:11:55
94	Title of article: Scoring functions for ab initio protein structure prediction Suggested running head: Scoring functions for ab initio methods Authors: Enoch S. Huang, Ram Samudrala, Britt H. Park Department of Structura Add to Reading List Source URL: www.ram.org Language: English - Date: 2015-04-27 23:14:03 Chemistry Protein methods Biochemistry Threading Protein folding Homology modeling Sequence alignment Protein LSm Biology Bioinformatics Protein structure
95	PNPI school 2006 On the chemical identification of E112: is E112 a relatively inert element? Precise calculations of E112 compounds. Titov A.V., Mosyagin N.S., Petrov A.N., Isaev T.A., PNPI RAS, Gatchina Add to Reading List Source URL: dbserv.pnpi.spb.ru Language: English - Date: 2006-05-26 03:13:17 Theoretical chemistry Computational chemistry Ab initio quantum chemistry methods
96	Workshop on Nanoscience for Solar Energy ConversionOctoberDynamics on the Nanoscale: Time-domain ab initio studies of quantum dots and Add to Reading List Source URL: portal.ictp.it Language: English - Date: 2009-09-14 11:24:41 Quantum mechanics Theoretical chemistry Computational chemistry Molecular dynamics Molecular modelling Diabatic Carbon nanotube Chemistry Physics Quantum chemistry
97	Curriculum Vitae Hendrik J. Monkhorst Quantum Theory project and Physics Department University of Florida Gainesville FL32611-8435 Add to Reading List Source URL: www.qtp.ufl.edu Language: English - Date: 2006-08-18 00:00:00 Quantum chemistry Crystal Hartree–Fock method Ab initio quantum chemistry methods Physical Review Chemistry Computational chemistry Theoretical chemistry
98	Protein Engineering vol.13 no.7 pp.453–457, 2000 COMMUNICATION Constructing side chains on near-native main chains for ab initio protein structure prediction Add to Reading List Source URL: www.ram.org Language: English - Date: 2015-04-27 23:14:02
99	Microsoft Word - Harris.doc Add to Reading List Source URL: www.qtp.ufl.edu Language: English - Date: 2006-08-18 00:00:00 Theoretical chemistry Crystal Quantum chemistry Hartree–Fock method ACES Ab initio quantum chemistry methods Anthony E. Siegman ReaxFF Chemistry Science Computational chemistry
100	124 RAMAN-SPECTROSCOPY AND AB-INITIO CALCULATIONS OF THE OXYCOMPLEXES OF TUNGSTEN FROM NA2WO4-HCL-H2O SYSTEM M.F.Vigasina, A.Yu.Ermilov, R.Yu.Orlov, A.N.Yakushevich MSU by.Ì.V.Lomonosov, Geological Faculty MSU by. Add to Reading List Source URL: geo.web.ru - Date: 2002-12-30 14:08:45**