| Sample search results for: ab initio treatment |
| 1 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: as important in establishing the reliability of the different ab initio treatments of melting. Third, reference... 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 ... |
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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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| 2 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: as important in establishing the reliability of the different ab initio treatments of melting. Third, reference... 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 ... |
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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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| 3 | Recent Developments in ab initio Thermodynamics | ||
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Summary: turn briefly to the ab initio treatment of lattice defects. In thermal equilibrium, all crys- tals... 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 ... |
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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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| 4 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
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Summary: . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ... |
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Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics |
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Collection: Materials Science ; Chemistry |
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| 5 | VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces | ||
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Summary: VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 6 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 7 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
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Summary: and numerical treatment, the reader is referred to w xRef. 2 . 3.3. Results of ab initio SOFA dynamics In order... 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 www.elsevier.nlrlocatercplett Ab initio... energies from a given set of ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 8 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: illustrate below. Fully Ab Initio Molecular Dynamics There have been exactly three FAIMD treatments... AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to ... |
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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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| 9 | 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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| 10 | 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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| 11 | Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009) | ||
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Summary: are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... was to direct the potential of the ab initio simulation codes developed in academia towards the necessities... arising from industrial research. Over the next decade, ... |
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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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| 12 | The Reaction Path in Chemistry: Current Approaches and Perspectives | ||
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Summary: concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen... and the treatment of zero eigenvalues of rotation in the ... |
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Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
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Collection: Mathematics |
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| 13 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
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Summary: Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 14 | 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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| 15 | 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: ) 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 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
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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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| 16 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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Summary: LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio ... |
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Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 17 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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Summary: ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ... |
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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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| 18 | 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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| 19 | Complementary approaches to the ab initio calculation of melting properties | ||
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Summary: , there has been an upsurge of interest in the accurate ab initio treatment of the melting properties of real... Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ... |
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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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| 20 | 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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| 21 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: rather than from the difference in ab initio treatment see above . The vqz potential of Naumkin and Mc... and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 22 | 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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| 23 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 24 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
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Summary: mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... molecule interaction energies by using fully quantum ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 25 | 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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| 26 | des DFGSonderforschungsbereichs 393 Numerische Simulation auf massiv parallelen Rechnern | ||
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Summary: /numerical treatment. We report on the first ab initio quantum treatment of this problem, with the help... of the numerical treatment, and touch upon some longstanding questions on the atomic ionization dynamics |
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Source: Chemnitz, Technische Universität - Fakultaet fuer Mathematik, Numerische Simulation auf massiv parallelen Rechnern |
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Collection: Computer Technologies and Information Sciences |
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| 27 | 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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| 28 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
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Summary: , No. 1 (2004) 4349 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 29 | 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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| 30 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 31 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
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Summary: . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 32 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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Summary: Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 33 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: be obtained from phonon frequencies computed by standard DFT methods.511 The ab initio treatment of liquid... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on ... |
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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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| 34 | Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F. | ||
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Summary: Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ... |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 35 | 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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| 36 | 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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| 37 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: vibrations as well as to take into account errors associated with the ab initio treatment of the oxygen.18... Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio ... |
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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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| 38 | Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra | ||
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Summary: in recent years both in ab initio calculations and in the interpretation of various x-ray and electron... method. The Green's function approach simplifies the treatment of the key many- body effects, namely... to a quantitative treatment. Next we review a number of recent advances which lead to parameter ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 39 | 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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| 40 | 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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| 41 | American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx | ||
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Summary: to a test material. Of the EOS considered, when compared against ab initio compressional data for hcp... to ensure that the appropriate (ideally obtained from experiments or ab initio calculations) and equa... varies as a function of pressure, using pressure-volume data obtained from 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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| 42 | Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function | ||
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Summary: Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 43 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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Summary: to calculat- ing the ab initio free energy of liquids and anharmonic sol- ids, and hence to the treatment... chemical potentials in liquids and solids, and hence the ab initio treatment of chemical equilibrium... 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; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 44 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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Summary: structure treatments Generalization of ab initio quantum dynamics to student involved in this project... dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 45 | 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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| 46 | 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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| 47 | 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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| 48 | 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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| 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 | London Centre for Nanotechnology University College London | ||
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Summary: this by developing and applying ab initio path integral techniques for the rigorous treatment of quantum nuclear... . This will mainly involve the development and application of ab initio path integral molecular dynamics techniques... . Main duties & responsibilities · To develop and ... |
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Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
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Collection: Chemistry |
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| 51 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
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Summary: Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... 1829~97!006243# I. INTRODUCTION MgO is an ionic crystal with the NaCl structure. There exist a number of ab initio... theoretical work, using both firstprinciples and shellmodel approaches. We con ducted ... |
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Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University |
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Collection: Physics |
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| 52 | Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC | ||
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Summary: Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC... Abstract We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18000 cm-1... of the HNC bands have not been previously studied. Our line intensities reproduce via fully ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 53 | 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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| 54 | Liste de publications 13. "Acetone-water complexes at MRCI level using localized orbitals: n-* and -* electronic | ||
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Summary: , 451, 141-146. 12. "Large systems at ab initio multireference level: a cheap treatment thanks... of Na+ complexation, and attachment sites from the dissociation of Na+ -bound heterodimers and ab initio |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 55 | Joshua Schrier Lin-Wang Wang | ||
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Summary: , such as semiconductor nanocrystals, an approximate ab initio potential may be constructed by patching together local... of this approach to the explicit treatment of surface ligand effects and transition-metal doped nanocrystals |
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Source: Lee, Jason R. - Data Intensive Distributed Computing Group, Distributed Systems Department, National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory |
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Collection: Computer Technologies and Information Sciences |
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| 56 | Qualitative Orbital Picture and Semi-Empirical Methods F Some of the material contained in the early parts of this Appendix appears, in | ||
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Summary: -called ab initio methods. Rather, either #12;experimental data or results of ab initio calculations are used... as in the manner experimental data or ab initio computational results are used to specify V. If experimental data... 's electronic correlations) to ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 57 | Rate constant for OH,,2 ... reaction | ||
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Summary: Rate constant for OH,,2 ...+O,,3 P...\H,,2 S...+O2,,3 g - ... reaction on an improved ab initio... 2005 with additional high-level ab initio points for the long-range interaction potential in the O... was the most popular, because it incorporated both ab initio and ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 58 | i#######i#### #########i# | ||
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Summary: SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP--08--21E ###I# #12; ###: 538.971; 539.21; 544.272 PACS... # ########### ####### #### ### ########### i### # ########### ###. Solute ions at the ice basal surface: Ab initio molecular dynam ics study T... of ice is studied by ab ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 59 | i i 'i i WWW--i i http://www.icmp.lviv.ua/ | ||
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Summary: ' & $ % T.Bryk, I.Klevets SOLUTE IONS AT THE ICE BASAL SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP08... Cl- i - i i i . Solute ions at the ice basal surface: Ab initio molecular dynam- ics study... surface of ice is studied by ab initio ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 60 | Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers | ||
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Summary: using hydrogen bond cap treatment for three -helices in units of Debye at various ab initio levels... Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers YE MEI,1 EMILIA L. WU,2 K. L. HAN... , and dipole moment are compared with those from the standard full system ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 61 | Oak Ridge National Laboratory David E. Bernholdt, | ||
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Summary: (OCE): Generating Many-Body equations #12;Methods in ab initio quantum chemistry: sums of tensor... Contraction Engine Computer Aided Implementation of Many-Body Methods: The Tensor Contraction Engine #12;ab... initio Quantum Chemistryab initio Quantum Chemistry Array of new ... |
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Source: Baumgartner, Gerald - Department of Computer Science, Louisiana State University; Ramanujam, J. "Ram" - Department of Electrical and Computer Engineering, Louisiana State University |
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Collection: Computer Technologies and Information Sciences |
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| 62 | 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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| 63 | 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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| 64 | 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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| 65 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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Summary: , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of ... |
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|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 66 | 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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| 67 | 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 | ||
|
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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| 68 | This is part catalog and part encyclopedia. I have listed most of the papers written about the Hrushovski construction and some background material. I | ||
|
Summary: Contents 1 Introduction: weak ranks and strong submodels 1 2 Ab Initio Constructions 6 2.1 Ab Initio... : Irrational Coefficients . . . . . . . . . . . . . . . . . . 7 2.2 Ab Initio: rational coefficients... -Nesin: Is there a bad field? Two Directions: `false' ... |
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|
Source: Baldwin, John T. - Department of Mathematics, Statistics, and Computer Science, University of Illinois at Chicago |
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|
Collection: Multidisciplinary Databases and Resources ; Mathematics |
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| 69 | This is part catalog and part encyclopedia. I have listed most of the papers written about the Hrushovski construction and some background material. I | ||
|
Summary: Contents 1 Introduction: weak ranks and strong submodels 1 2 Ab Initio Constructions 6 2.1 Ab Initio... : Irrational Coefficients . . . . . . . . . . . . . . . . . . 7 2.2 Ab Initio: rational coefficients... -Nesin: Is there a bad field? Two Directions: `false' ... |
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|
Source: Baldwin, John T. - Department of Mathematics, Statistics, and Computer Science, University of Illinois at Chicago |
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|
Collection: Multidisciplinary Databases and Resources ; Mathematics |
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| 70 | REGULAR ARTICLE Quantitative vibronic coupling calculations | ||
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Summary: ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... a faithful repre- sentation of the ab initio surface near the final state structures. The latter is better... are nearly coin- cident (through terms quadratic in displacement) with high- level ... |
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|
Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 71 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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Summary: and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ... |
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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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| 72 | Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1 | ||
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Summary: results support the conventional fourfold coordinated water, as obtained from ab initio molecular... of the inclusion of proton quantum effects in ab initio simulations remains to be established. Therefore... of liquid water. Whereas the latter is supported by recent MD simulations with an ... |
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|
Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn |
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Collection: Materials Science |
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| 73 | Motif based Hessian matrix for ab initio geometry optimization of nanostructures | ||
|
Summary: Motif based Hessian matrix for ab initio geometry optimization of nanostructures Zhengji Zhao, Lin... of the nanosystem, can be used to accelerate ab initio atomic relaxations with speedups of 2 to 4 depending... #12;Atomic position relaxation is one of the most widely used features of a first principles ... |
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|
Source: Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory |
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|
Collection: Computer Technologies and Information Sciences |
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| 74 | Presented by Building Nuclei from the Ground Up | ||
|
Summary: will · Enlarge ab-initio square to mass 100 · Enable initial global DFT calculations with restored symmetries... (6-D tensor) weakly bound and unbound nuclei. Coupled-cluster theory: Ab initio in medium mass nuclei... for nuclei E = H = e-THeT ab...H = 0ij... RH = E*R #12;7 Dean_NCCT_SC07 ... |
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|
Source: Oak Ridge National Laboratory Fossil Energy Program |
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Collection: Fossil Fuels |
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| 75 | Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra | ||
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Summary: dimer system through fitting of ab initio points to an analytical model, then adjusting various terms... HCl interaction can roughly be divided into ab initio investigations, semiempirical methods which emphasize con... surfaces including ab initio models . Although ... |
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|
Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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Collection: Chemistry |
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| 76 | 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: surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab initio interaction energies and geometries of complexes... demonstrate that use of ab initio structural and ... |
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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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| 77 | Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2 | ||
|
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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| 78 | Molecular simulation of the vaporliquid coexistence of mercury Gabriele Raabe | ||
|
Summary: potentials, ab initio two-body potentials, and an effective multibody intermolecular potential. Comparison... by combining an accurate two-body ab initio potential with the addition of an empirically determined multibody... accurate empirical two-body potentials9,11 or ab ... |
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|
Source: Swinburne University of Technology, Centre for Molecular Simulation |
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|
Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry |
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| 79 | Correlation energy contribution to cohesion in covalent Peter Fulde and Gernot Stollhoff | ||
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Summary: . [15] CAUSA M., SIM F., STOLLHOFF G., unpublished. [16] DOVESI, PISANI C. and ROETTI C., Ab initio HF-treatment... is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... is to discuss those ab initio type ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 80 | Theoretical Sensitivity of the C(3 S) Rate Constant: The | ||
|
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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| 81 | Computer Coupling of Phase Diagrams and Thermochemistry 29 (2005) 163211 www.elsevier.com/locate/calphad | ||
|
Summary: .elsevier.com/locate/calphad Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys... research and development. We report the results of ab initio LDA/GGA computations for the following systems... Ti, RhY, RhZr, RuTi, RuTc, RuY, RuZr, TcTi, TcY, TcZr, TiZr, ... |
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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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| 82 | MAGNETIC RESONANCE IN CHEMISTRY, VOL. 34, 646-649 (1996) Ab Znitio Studies of the [AX] Spin Systems of cis- | ||
|
Summary: ,University of Oslo, P.O. Box 1033Blindern, N-0315 Oslo,Norway Ab initio calculations of all indirect spin... results is estimated and their values are compared with recent experimental data. Ab initio calculated... accurate and provide informationnot availablefrom experiment. KEY WORDS NMR; I4N;I5N; "F; ... |
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|
Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 83 | Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio | ||
|
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 ... |
|||
|
Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 84 | The melting curve of iron from quantum mechanics calculations D. Alfe`a,b,*, G.D. Pricea | ||
|
Summary: of states of the h.c.p. phase up to pressures of ,150 GPa [32]. With ab initio molecular dynamics, DFT... The problem of mimicking the fluctuations of ab initio energy U1 in high-p/high-T liquid Fe using a reference... thermodynamic integration. We used as reference system a linear combi- nation of the ... |
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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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| 85 | 10e Colloque National en Calcul des Structures 9-13 Mai 2011, Presqu'le de Giens (Var) | ||
|
Summary: with a computational procedure based on ab initio calculations to extract elastic coefficients of general anisotropic... the problem numerically. Secondly, a new technique based on ab initio computations is detailed to determine... ) FIGURE 1 (a) Local basis and FEM model of nanowire with hexagonal ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 86 | roteins are the workhorses of life. These polymers, comprised of 20 natu- | ||
|
Summary: prediction: homology modeling, threading, and ab initio folding. In homology modeling,6 the query sequence... structure must already exist. With ab initio fold- ing, we attempt to fold a protein from a random... threading algorithm for protein structure prediction that can also be applied to ... |
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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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| 87 | Spectral and Fermi surface properties from Wannier interpolation Jonathan R. Yates,1,2 Xinjie Wang,3 David Vanderbilt,3 and Ivo Souza1,2 | ||
|
Summary: to be performed with ab initio accuracy at low cost. In the Wannier representation, band gradients, effective... to existing ab initio methodologies: how to evaluate the first and possibly also the second k derivatives... of the energy bands at the Fermi level. Early work7 employed tight-binding TB ... |
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|
Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University |
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Collection: Physics ; Materials Science |
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| 88 | Empirical potential for the interaction between molecular hydrogen and graphite D. Y. Sun,1,2 J. W. Liu,1 X. G. Gong,3 and Zhi-Feng Liu1, | ||
|
Summary: level ab initio results on the interaction between H2 and graphite have recently become available... are obtained, and both produce excellent fit to the ab initio results and should provide good description... and Gaussian based methods.14,16 More reliable results can be obtained by ab ... |
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|
Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 89 | Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories Anto^nio J. R. da Silva, John W. Pang, Emily A. Carter, and Daniel Neuhauser*, | ||
|
Summary: for such a proper dynamical treatment is ab initio molecular dynamics (AIMD) simulation, which is emerging... LETTERS Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories Anto... short-time correlation signal generated by 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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| 90 | Localization of Dirac electrons by Moire patterns in graphene bilayers Guy Trambly de Laissardi`ere,1, | ||
|
Summary: bilayers. Ab initio and tight-binding approaches are combined and show that the spatially periodic coupling... from ab initio calculations and from some general arguments that the velocity is unchanged in rotated... graphene bilayers. In this letter we combine ab ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 91 | Vibrationrotationtunneling dynamics calculations for the four-dimensional (HCl)2 system: A test of approximate models | ||
|
Summary: dynamics. Two different potential surfaces were employed--an ab initio and our ES1 experimental surface... techniques is strongly system dependent. One of these potentials was determined by ab initio methods12... extend the four-dimensional calcu- lations on this ab ... |
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|
Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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|
Collection: Chemistry |
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| 92 | MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223 227 Ab initio molecular treatment of electron capture processes in the | ||
|
Summary: MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223± 227 Ab initio molecular treatment of electron capture... -69622 Villeurbanne Cedex, France (Received 8 October 1996; revised version accepted 11 December 1996) Ab initio... theore- tical treatment of the problem. ... |
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|
Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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|
Collection: Chemistry |
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| 93 | Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2, | ||
|
Summary: and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees with available ab initio data... in properties of specific materials. This has been ... |
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|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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| 94 | Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation | ||
|
Summary: -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 of emphasis will be on dislocation interaction... also complement these ab-initio calculations with traditional Molecular Dynamics (MD) simulations |
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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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| 95 | The Most Elementary Molecular Orbital Models Contain Symmetry, Nodal Pattern, and Approximate Energy Information | ||
|
Summary: principles as they are in so-called ab initio methods (see Section 6). Rather, either experimental data... or results of ab initio calculations are used to determine the parameters in terms of which V is expressed... electron-electron interactions as well as in the manner experimental data or ... |
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|
Source: Simons, Jack - Department of Chemistry, University of Utah |
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|
Collection: Chemistry |
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| 96 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
|
Summary: . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703 |
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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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| 97 | Provided for non-commercial research and educational use. Not for reproduction, distribution or commercial use. | ||
|
Summary: copy 2.13 Theory and Practice The Ab Initio Treatment of High-Pressure and -Temperature Mineral... with increasingly higher 360 The Ab Initio Treatment of Mineral Properties and Behavior Treatise on Geophysics, vol... Dirac distribution and F the Fermi energy ... |
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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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| 98 | The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics | ||
|
Summary: ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... to ab initio charge distributions on a representative set of finite clusters. The nonelectrostatic... -volume curves for cubic, tetragonal, orthorhombic and rhombohedral. The 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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| 99 | Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko | ||
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Summary: Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko Department... of Tm atoms in cold helium gas is investigated using ab initio interaction potentials between Tm 2 F... , this is one of only two comparisons of ab initio quantum ... |
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|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 100 | An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution | ||
|
Summary: An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates... in the context of an ab initio calculation even when the dielectric relaxation time of the solvent is long... - consuming ab initio electronic structure methods. ... |
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|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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|
Collection: Chemistry |
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