| Sample search results for: ab initio energetics |
| 1 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: and Mihalkovic have also assembled a database of ab initio structural and energetic information for assorted... ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 2 | CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear | ||
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Summary: . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 3 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
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Summary: to extended {311} defects is derived from the ab initio energetics. 2 Growth of Si-interstitial clusters... with the ab initio prediction that elongated clusters would be- come energetically more stable at n > 5... range of interatomic potentials, from classical ... |
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Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 4 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
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Summary: complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be less accurate than ... |
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Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
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Collection: Physics ; Materials Science |
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| 5 | Recent Developments in ab initio Thermodynamics | ||
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Summary: Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871879, 2000 Key words: ab initio; free ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 6 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
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Summary: potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 7 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 8 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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Summary: on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 9 | Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins | ||
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Summary: * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... relative to ab initio energy differences between ... |
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Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
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Collection: Biotechnology ; Biology and Medicine |
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| 10 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
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Summary: by previous ab initio calcula- tions, and the six-ring structures were energetically favored in the previous... agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio ... |
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Source: Wang, Yayu - Department of Physics, Tsinghua University |
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Collection: Physics ; Materials Science |
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| 11 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 12 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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Summary: for the energetics of iron4 , but the reliability of these models is uncertain. Parameter-free ab initio techniques... ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 13 | Modeling the dissociation and ionization of a sputtered organic molecule | ||
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Summary: , the fragmentation of TPN via the ejection of a phenyl radical is energetically possible. Ab initio calculations also... molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural ... |
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Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University |
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Collection: Chemistry ; Materials Science |
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| 14 | Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka) | ||
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Summary: , as defined in Eq. 3 , or ab initio energetics , and the argument of U in Eqs. 27 29 implies... Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 15 | --University of Washington--Department of Physics--PHYSICS COLLOQUIUM | ||
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Summary: Gildardo Rivas, UW Physics 1:30 P.M., Rm. C-421, PAT "AB INITIO CALCULATION OF OPTICAL CONSTANTS FROM UV... , UW Chemistry 4:00 P.M, Rm.C-421, PAT "CALORIMETRIC STUDIES OF THE ENERGETICS OF ADSORPTION AND THIN |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 16 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ... |
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Source: Price, G. David - Department Earth Sciences, University College London |
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Collection: Materials Science ; Geosciences |
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| 17 | Curriculum Vitae Elisa Liberatore | ||
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Summary: -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab initio simulations. The determination of the physical properties of hydrogen under extreme... interesting transitions occur is not accessible through experiments. The ... |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group |
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Collection: Physics |
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| 18 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio... to be acces sible experimentally. A new set of 23 703 ab initio energies was computed, for HeH 2 geometries... HeH 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 19 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 20 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 21 | www.emsl.pnl.gov ACTINIDE CHEMISTRY MEETS COMPUTATION | ||
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Summary: the actinide can be reduced, and/or incorporated, or new species can be formed. Ab initio dynamics simu- lation... ): 124507, 2008) Ab initio dynamics simulation of actinyl ions complexing with carbonate ions in aqueous... . Accurate energetics cal- culations allow researchers to ... |
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Source: Pacific Northwest National Laboratory, Building Systems Program |
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Collection: Energy Storage, Conversion and Utilization |
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| 22 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
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Summary: The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 23 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 24 | List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands. | ||
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Summary: .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 25 | Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, | ||
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Summary: IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 26 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 27 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
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Summary: the key backbone and side-chain torsional parameters were refit to ab initio energetic and structural... Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University |
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Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics |
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| 28 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 29 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
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Summary: energetics using ab initio DFT.19,20,21,22 In these calculations, the focus was primarily on obtaining... Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 30 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be calculated easily using ab initio calculations and fitting ... |
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Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 31 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 32 | Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc | ||
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Summary: and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ab initio approach and the less computationally demanding... experimental and ab initio data for diamond, ... |
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Source: North Carolina Center for Nanoscale Materials (NCCNM) |
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Collection: Materials Science |
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| 33 | Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns | ||
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Summary: to be energetically less favorable than 3b, but more favorable than 3a, were also subjected to the ab initio... Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three... Angeles, California, 90089-1661 ReceiVed June 1, 1995X The ... |
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Source: Rizzo, Robert C. - Department of Applied Mathematics and Statistics, SUNY at Stony Brook |
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Collection: Chemistry ; Biology and Medicine |
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| 34 | JOURNALDE PHYSIQUEIV ColloqueC4, suppl6ment au Journal de Physique III,Volume 5, mai 1995 | ||
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Summary: possibility of includingmore realistic ab-initio potentials. Ab-initio potentials could be obtainedby... then be used to generate ab-initio potentialsdirectly for all short range interactions... Dynamics Studies of Initiation in Energetic Materials P.J. Haskins Defence Research Agency, Fort Halstead |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 35 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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Summary: : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ... |
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Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 36 | Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio | ||
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Summary: Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio Potential Energy... CO(X 1g + ) + H(2S) reaction has been investigated by ab initio electronic structure calculations... . In addition, because ab initio calculations provide accurate ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 37 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 38 | Ab Initio Insights on the Shapes of Platinum Nanocatalysts | ||
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Summary: Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab initio analysis,11,12 the observed variety of Pt nanoshapes... common shapes as well as the tetrahexahedron crys- tals are not addressed by ab ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 39 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 40 | MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES | ||
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Summary: , Las Vegas, NV "Defect-Induced Decomposition in Shocked Energetic Materials: Ab Initio Study" Friday |
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Source: Rubloff, Gary W. - Institute for Systems Research, University of Maryland at College Park |
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Collection: Materials Science |
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| 41 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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Summary: Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 42 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: . TECHNIQUES A. Ab initio techniques The use of DFT to calculate the energetics of manyatom systems has been... of hexagonalclosepacked iron are calcu lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 43 | for the analogous molecular reaction, eq 3. Acknowledgmentis made to the donors of the Petroleum Re- | ||
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Summary: the results of ab initio theoretical studies to examine the thermochemistry and mechanism for epoxidation... and metathesis of olefins by Cr and Mo complexes. As described below, the theoretical calculations are ab initio... extensive ab initio calculations and ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 44 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 45 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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Summary: dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... ' and initio means `first-principles'; thus the term ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 46 | Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics | ||
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Summary: from ab initio molecular dynamics Xiaohu Li and Srinivasan S. Iyengar, Department of Chemistry, Indiana... in the protonated and hydroxide water clusters using ab initio molecular dynamics, inclusive of nuclear quantum... an important role on the vibrational spectrum of hydroxide water clusters. Our tool ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 47 | Curriculum Vitae of Michele Cascella, Ph.D. Present Address | ||
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Summary: :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... position in "ab-initio molecular and materials modelling") · September 2006: First informal CMM QM |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 48 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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Summary: Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ab-initio potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 49 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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Summary: from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab InitioContinuum Coupling A more... that are accessible in practice. Abbreviations used in this figure: AIMD, ab ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 50 | Theor Chim Acta (1994) 89:157-168 Theoretica Chimica Acta | ||
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Summary: describes the ab initio methods used. Section 3 compares the ab initio calculated energetics of reaction (2... and accurate determination of minimum energy reaction-paths for small polyatomic molecules using ab initio... , energy gradients and ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 51 | 1. Phys.: Condens. Malter 7 (1995)577-584. Printed in the UK Structuralpropertiesof siliconclusters: an empirical | ||
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Summary: the ab initio molecular dynamics relaxes ions and electrons simultaneously, the calculations become too... different from the ab initio results [12]. Consequently the experimental results on clusters cannot... ,asfollow. Comparing the bond angle distribution of silicon clusters obtained from SW-potential and ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 52 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8 | ||
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Summary: .edu Received 25 April 2003 Published 23 July 2003 Online at stacks.iop.org/JPhysCM/15/S2387 Abstract Ab initio... . In a series of ab initio calculations 0953-8984/03/312387+09$30.00 © 2003 IOP Publishing Ltd Printed in the UK... and Grandinetti [18] used ab initio ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 53 | Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation | ||
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Summary: in bcc metals that can meaningfully utilize accurate ab initio Density Functional Theory (DFT) energetics... -planar cleavage of the steels, accounting for local chemistry. We also complement these ab-initio calculations... with a hybrid ab-initio/ continuum 3-D model. One particular area ... |
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Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles |
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Collection: Materials Science |
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| 54 | Ab-initio energetics of transition metal ordering in decagonal Al-Co-Cu | ||
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Summary: Ab-initio energetics of transition metal ordering in decagonal... __________________________________________________________________________* *________________ Abstract We perform ab-initio total energy calculations for approximants to a model of* * decagonal Al... * *s. Keywords: Decagonal Quasicrystal, ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 55 | Relationships between bridging oxygen 17 O quadrupolar coupling | ||
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Summary: have performed ab initio calculations on the model cluster OH 3SiOSi OH 3 with lithium or sodium... 9 have shown that ab initio quantum chemical calculations can be a powerful tool for researchers trying... to connect measured 17 O NMR parameters to structural features. Indeed, the Tossell group's ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 56 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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Summary: al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... will assume that F is the unknown free energy of the ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 57 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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Summary: .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... behaviour at core pressures, and ab initio estimates of the high ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 58 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 59 | Abinitio energetics of transition metal ordering in decagonal Michael Widom 1 and Ibrahim AlLehyani | ||
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Summary: Abinitio energetics of transition metal ordering in decagonal AlCoCu Michael Widom 1 and Ibrahim... Abstract We perform abinitio total energy calculations for approximants to a model of decagonal Al... : Decagonal Quasicrystal, AlCoCu, abinitio 1. Introduction A fundamental question in the field |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 60 | Materials Science and Engineering A309310 (2001) 129132 Point defect interaction with dislocations in silicon | ||
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Summary: - bination of ab initio calculations for the zero-temperature energetics with classical molecular dynamics... a combination of zero-temperature ab initio total energy calculations with finite temperature free... . The ab initio calculations ... |
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Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 61 | VOLUME 87, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 27 AUGUST 2001 Hydrogen-Enhanced Local Plasticity in Aluminum: An Ab Initio Study | ||
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Summary: -surface calculations [8,9]. The uniqueness of the approach when combined with ab initio calculations for the energetics... -Enhanced Local Plasticity in Aluminum: An Ab Initio Study Gang Lu,1,2,* Qing Zhang,1 Nicholas Kioussis,1... are studied using the Peierls-Nabarro model with ... |
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Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Physics ; Materials Science |
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| 62 | Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky | ||
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Summary: Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R... Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an ab initio density, functional approach is applied to study... - plication of an ab initio approach can provide ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 63 | AUGUSTUS as ab initio method Mario Stanke | ||
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Summary: AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 64 | Ab-initio energetics of transition metal ordering in decagonal Al-Co-Cu | ||
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Summary: Ab-initio energetics of transition metal ordering in decagonal... __________________________________________________________________________* *________________ Abstract We perform ab-initio total energy calculations for approximants to a model of* * decagonal Al... * *s. Keywords: Decagonal Quasicrystal, ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 65 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,, | ||
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Summary: demonstrate that use of ab initio structural and energetic data by themselves are not sufficient to obtain... surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab ... |
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Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University |
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Collection: Chemistry ; Computer Technologies and Information Sciences |
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| 66 | Systematic Validation and Improvement of Quantum Chemistry Methods for the Prediction of Physical and Chemical Properties | ||
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Summary: -empirical Hamiltonians, wavefunction-based ab initio molecular orbital theory, and Density Functional Theory (DFT) while... are intended to help "virtual measurements" supplant "calculated results." The results from ab initio... calculations differ from experiment by systematic biases, not random errors. For ... |
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Source: Magee, Joseph W. - Experimental Properties of Fluids Group, Physical and Chemical Properties Division, National Institute of Standards and Technology |
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Collection: Chemistry |
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| 67 | Anisotropic nanomechanics of boron nitride nanotubes: Nanostructured ``skin'' effect Deepak Srivastava,1, | ||
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Summary: are investigated using generalized tight-binding molecular dynamics and ab initio total energy methods. Due... focused on the electronic behavior.7,8 Recent studies using both ab initio density functional14 and static... that there are significant structural and nanomechanics differences be- tween C and BN ... |
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Source: Srivastava, Deepak - Center for Nanotechnology, NASA Ames Research Center |
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Collection: Materials Science |
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| 68 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 69 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 70 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
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Summary: structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the AuS interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ... |
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Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 71 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
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Summary: structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the AuS interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 72 | Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean | ||
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Summary: to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened by ab initio calculations showing... in the core. This was for three reasons: (1) ab ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 73 | hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations of threshold | ||
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Summary: hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations... : threshold displacement energies, ab initio molecular dynamics, silicon carbide 1 #12;Particle irradiation... with molecular dynamics and classical empirical potentials. In fact, several reasons hinder ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 74 | Abinitio energetics of transition metal ordering in decagonal Michael Widom 1 and Ibrahim AlLehyani | ||
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Summary: Abinitio energetics of transition metal ordering in decagonal AlCoCu Michael Widom 1 and Ibrahim... Abstract We perform abinitio total energy calculations for approximants to a model of decagonal Al... : Decagonal Quasicrystal, AlCoCu, abinitio 1. Introduction Competing explanations for thermodynamic ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 75 | Materials Science and Engineering 294296 (2000) 295298 Ab initio energetics of transition metal ordering in decagonal AlCoCu | ||
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Summary: Materials Science and Engineering 294296 (2000) 295298 Ab initio energetics of transition metal... December 1999 Abstract We perform ab initio total energy calculations for approximants to a model... ; AlCoCu; Ab initio 1. Introduction ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 76 | An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band | ||
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Summary: . The effective valence shell Hamiltonian (H ab initio many-body perturbation technique is used to calculate... are performed, one in which the ground state is represented by a cubic spline function fitted to the ab initio... of the SH internu- clear distance, by the ab ... |
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Source: Butler, Laurie J. - Department of Chemistry, University of Chicago |
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Collection: Chemistry |
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| 77 | All-Atom Ab Initio Folding of a Diverse Set of Proteins | ||
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Summary: a few crucial energetic terms. INTRODUCTION Ab initio simulations have been used to study folding ki... Structure Article All-Atom Ab Initio Folding of a Diverse Set of Proteins Jae Shick Yang,1 William... problems in bio- physics. Here, we show successful all-atom ab ... |
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Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Chemistry ; Biology and Medicine |
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| 78 | Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 | ||
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Summary: Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 and Dario Alfe`1,2 1... , with thermal averages calculated using ab initio molecular dynamics. The resulting melting curve is in good... - ture of 955 K. The first fully ab initio determination of ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Physics |
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| 79 | Abinitio energetics of transition metal ordering in decagonal AlCoCu Michael Widom \Lambda and Ibrahim AlLehyani | ||
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Summary: Abinitio energetics of transition metal ordering in decagonal AlCoCu Michael Widom \Lambda... Abstract We perform abinitio total energy calculations for approximants to a model of decagonal Al... : Decagonal Quasicrystal, AlCoCu, abinitio ] \Lambda Corresponding author. Tel.: 4122687645; fax 412 |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 80 | Contour plot of the total energy (eV) in the intercalation plane comprising fcc adatom site, Se of the first, Ti of the second and Se of the third atomic | ||
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Summary: extensively investigated, questions are still open to be answered by theory. Here, the first abinitio... to be experimentally well established the sys tem Li with TiSe has been explored with abinitio calculations to yield... ). Intercalation Less energetically unfavorable direct intercalation path. TiSe 2 with 1TCdI 2 ... |
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Source: Schattke, Wolfgang - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel |
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Collection: Physics |
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| 81 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401 | ||
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Summary: by comparing it against ab initio predictions on the energetics and elastic constants of several other... be based on empirical potential models, which can be fitted to ab initio or experimental data. While many... predictions with ab initio ... |
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Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 82 | Reactions of Boron Oxide and BnOmH+ Cluster Ions with Water Adam Lapicki, Dilrukshi M. Peiris, Jason N. Smolanoff, and Scott L. Anderson* | ||
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Summary: V below that calculated from ab initio energetics. The discrepancy cannot be attributed to isomers... on energetic grounds. Reaction 11a is calculated to be 1.47 eV exoergic, using ab initio heats of formation... with those for related reactions, and with recent ... |
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Source: Anderson, Scott L. - Department of Chemistry, University of Utah |
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Collection: Energy Storage, Conversion and Utilization ; Materials Science ; Chemistry |
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| 83 | Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations | ||
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Summary: Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... - neous shear deformation or certain phonon modes.1,2 For ex- ample, it was found by ... |
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Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 84 | ShortRange Repulsive and Tensor Correlations in Nuclei T. Ne# and H. Feldmeier (GSI) | ||
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Summary: to perform quasiexact ab initio calculations of the nuclei up to A = 8-12 with real istic interactions [1... ,2]. For bigger nuclei these calculations become exceedingly di#cult. Our aim is to perform approximate ab initio... of total spin # S = 1 2 (## 1 + ## 2 ) is favored ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 85 | Short-Range Repulsive and Tensor Correlations in Nuclei T. Neff and H. Feldmeier (GSI) | ||
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Summary: to perform quasi-exact ab initio calculations of the nuclei up to A = 8-12 with real- istic interactions [1... ,2]. For bigger nuclei these calculations become exceedingly difficult. Our aim is to perform approximate ab... initio calculations of larger nuclei where the short-range central and tensor ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 86 | Professor Janik's group utilizes atomistic modeling techniques, mainly first principles based electronic structure methods, to probe the relationship between the | ||
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Summary: Edition (accepted for publication). 11. C. D. Taylor, M. J. Janik, M. Neurock, R. G. Kelly. "Ab Initio... . Neurock, R. J. Davis. "Ab Initio and Microcalorimetric Investigations of Alkene Adsorption... energetics into elementary rate constants and equilibrium constants. Kinetic models ... |
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Source: Pennsylvania State University, Department of Mechanical and Nuclear Engineering, Electrochemical Engine Center |
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Collection: Engineering ; Energy Storage, Conversion and Utilization |
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| 87 | The Cation-Interaction Stabilizing Interaction Between a | ||
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Summary: Electrostatic Model sp2 carbon is more electronegative than hydrogen ab initio calculated electrostatic... the ab initio energy results (~OPLS) ·Apply new energy model to 593 nonhomologous, high- resolution... structures ·RESULT: 2994 energetically significant cation- interactions ... |
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Source: Stoltz, Brian M. - Division of Chemistry and Chemical Engineering, California Institute of Technology |
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Collection: Chemistry |
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| 88 | Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler Institut f... to #12; Potfit: e#ective potentials from abinitio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with abinitio cohesive energies and stresses [5, 6 |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 89 | Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: effective potentials from ab-initio data Peter Brommer and Franz G¨ahler Institut f... to #12;Potfit: effective potentials from ab-initio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with ab-initio cohesive energies and stresses [5, 6 |
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|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 90 | Volume 154, number 6 CHEMICAL PH~:SI~3 LETTERS 10 February 1989 SIMPLE MODELS FOR SOLVATION EFFECTS ON ELECTRONIC TRANSITION ENERGIES | ||
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Summary: orbital (ab initio) and molecular mechanics (SPC model) type methods. Excellent agreement between... (blue-shift) is reproduced using a few water molecules (ab initio or SPC) to solvate the formaldehyde... . The physical origin of this blue-shift has been investigated pre- viously within an ... |
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Source: Levy, Ronald M.- Department of Chemistry and Chemical Biology, Rutgers University |
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Collection: Chemistry ; Biotechnology |
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| 91 | Theoretical Sensitivity of the C(3 S) Rate Constant: The | ||
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Summary: theory (MPCT) based on a full ab initio potential energy surface fitted with q1 2, 5 kernels... is obtained in a subset of three models: the ACCSA method with PME-SO or ab initio PESs and the QCT method... /product channel is computed as the average of the ab initio ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 92 | Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor | ||
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Summary: ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... computed ab initio. Be- cause ab initio calculation of potential surfaces are gen- erally expensive... and that rules based on these models may be misleading ... |
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Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry |
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| 93 | Ab-initio energetics of transition metal ordering in decagonal Al-Co-Cu Michael Widom* and Ibrahim Al-Lehyani | ||
|
Summary: Ab-initio energetics of transition metal ordering in decagonal Al... _______________________________________________________________________________* *__ Abstract We perform ab-initio total energy calculations for approximants to a model o* *f decagonal... of the single-arrow Penrose matching rules. ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 94 | Competing structural and magnetic effects in small iron clusters G. Rollmann, P. Entel *, S. Sahoo | ||
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Summary: April 2004; accepted 29 September 2004 Abstract We present new results of ab initio total... so far. For n 6 7 our results agree in part with previous ab initio calculations. Ó 2005 Elsevier B... method as implemented in the Vienna ab initio simulation package [24]. ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 95 | Halide adsorption on single-crystal silver substrates: dynamic | ||
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Summary: Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 96 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
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Summary: Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum |
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Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
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Collection: Computer Technologies and Information Sciences |
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| 97 | University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM | ||
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Summary: Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard |
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Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 98 | BIOCHEM218: Computational Molecular Biology Professor Douglas Brutlag | ||
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Summary: correlation between the currently available model and the sequence, ab initio method is used. Experimentalist... Structure Prediction via Ab initio) Protein structure prediction is distinct from protein folding problem... (ab initio), as folding problem is concerned ... |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 99 | Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2 | ||
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Summary: Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio density functional approach the structural and phase stabilities, enthalpies... dependent free energies, and point defect properties have been derived from ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 100 | dipole and the relative orientation of the screw axis related molecules. small chance of success. | ||
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Summary: with the ab initio calculations in that most of he energetic and structural effects of radical relaxation... page. Hydrogen Abstraction from a Diamond Surface. Ab Initio Quantum Chemical Study with Constrained... step in the mechanism of low-pressurediamond growth by chemical vapor ... |
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|
Source: Brenner, Donald W. - Department of Materials Science and Engineering, North Carolina State University |
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|
Collection: Materials Science |
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