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Ab Initio
Results: 339

#	Item
291	A Scalable Method for Ab Initio Computation of Free Energies in Nanoscale Systems Markus Eisenbach, Oak Ridge National Laboratory Chenggang Zhou, J.P. Morgan Chase & Co. Donald M. Nicholson, Oak Ridge National Laboratory Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:55 Statistical mechanics Density of states Metropolis–Hastings algorithm Statistics Probability and statistics Computational physics Wang and Landau algorithm Physics Markov chain Monte Carlo Monte Carlo methods
292	Microsoft PowerPoint - Psi-k_2008Workshops_Poster.ppt Add to Reading List Source URL: www.psi-k.org Language: English - Date: 2013-07-08 20:01:30 Ab initio Centre européen de calcul atomique et moléculaire Laboratories PSI
293	PHYSICAL REVIEW A, VOLUME 63, 0132XX Electronic structure of calcium clusters Jeffrey W. Mirick, Chang-Hong Chien, and Estela Blaisten-Barojas* School of Computational Sciences, George Mason University, Fairfax, Virgini Add to Reading List Source URL: www.bluelaze.com Language: English - Date: 2000-11-10 08:39:36 Atomic physics Ions Molecular physics Chemical properties Ionization energy Crystal Chemical bond Ionization Ab initio quantum chemistry methods Chemistry Physics Quantum chemistry
294	LOWDIN’S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER’S VIEW OF AB INITIO QUANTUM CHEMISTRY Add to Reading List Source URL: www.chem.ucla.edu Language: English - Date: 2003-10-27 15:48:09 Atomic physics Quantum chemistry Computational chemistry Quantum mechanics Ab initio quantum chemistry methods Electron configuration Aufbau principle Hartree–Fock method Atomic orbital Chemistry Physics Theoretical chemistry
295	2006 Summer School on Computational Materials Science Lecture Notes: Ab Initio Molecular Dynamics Simulation Methods in Chemistry Victor S. Batista∗ Yale University, Department of Chemistry, P.O.Box[removed], New Haven, Add to Reading List Source URL: www.chem.yale.edu Language: English - Date: 2013-11-01 21:39:58 Wireless networking XMax Differential equation Fourier transform XK Inverse trigonometric functions Mathematical analysis Mathematics Network access
296 $Crystallographic Information File / Protein Data Bank / Cambridge Structural Database / CIF / Macrophage migration inhibitory factor / International Centre for Diffraction Data / Metadata / Powder diffraction / EXPRESS / Science / Crystallography / Chemistry$	Subject index Ab initio structure determination, 123 Abbreviations within CIF data names, 85 Absolute conﬁguration, 48, 107, 171, 173 Absorption correction, 98 Acta Crystallographica, 5, 6, 21, 24, 54, 114, 128, Add to Reading List Source URL: it.iucr.org Language: English - Date: 2006-04-25 11:27:04 Crystallographic Information File Protein Data Bank Cambridge Structural Database CIF Macrophage migration inhibitory factor International Centre for Diffraction Data Metadata Powder diffraction EXPRESS Science Crystallography Chemistry
297	Ab-initio computation of Karlsson’s constant. Jacques Moret-Bailly arXiv:1310.0033v1 [physics.gen-ph] 30 Sep[removed]removed] Add to Reading List Source URL: jean.moretbailly.free.fr Language: English - Date: 2013-11-25 14:17:06 Astronomical spectroscopy Redshift Quasar Raman scattering Hydrogen line Photon Raman spectroscopy Laser Spectroscopy Physics Physical cosmology Radio astronomy
298 $Science / Diffraction / Protein structure / Scattering / Condensed matter physics / X-ray crystallography / Electron crystallography / Phase problem / Hydrogen bond / Chemistry / Physics / Crystallography$	Subject index A LA MODE, 663 A-DNA, 766 A-tract bending, 783 Ab initio phasing, 413 in molecular replacement, 360 Add to Reading List Source URL: it.iucr.org Language: English - Date: 2012-03-22 09:01:40 Science Diffraction Protein structure Scattering Condensed matter physics X-ray crystallography Electron crystallography Phase problem Hydrogen bond Chemistry Physics Crystallography
299	Article pubs.acs.org/JPCA Three-Dimensional Ab Initio Potential Energy Surface for H−CO(X̃2A′) Lei Song, Ad van der Avoird, and Gerrit C. Groenenboom* Theoretical Chemistry, Institute for Molecules and Materials, Ra Add to Reading List Source URL: www.theochem.ru.nl Language: English - Date: 2013-09-21 18:20:58 Rotational spectroscopy Multipole expansion Potential energy Physics Spectroscopy Rotation
300	Summer School on Computational Materials Science Lecture Notes: Ab Initio Molecular Dynamics Simulation Methods in Chemistry Victor S. Batista∗ Yale University, Department of Chemistry, P.O.Box[removed], New Haven, Conne Add to Reading List Source URL: www.chem.yale.edu Language: English - Date: 2014-01-26 09:05:45 Partial differential equations Fourier analysis Uniform polyhedra Equations Schrödinger equation Μ operator Wave packet Fourier transform Truncated dodecahedron Mathematical analysis Physics Quantum mechanics

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