| Sample search results for: ab initio determination |
| 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: of a typical ab initio computation, electronic wavefunctions are determined at a set of k... ) 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 ... |
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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 | 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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| 3 | 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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| 4 | 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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| 5 | Recent Developments in ab initio Thermodynamics | ||
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Summary: in such a model might have been determined by fitting to ab initio calculations, this is not what we mean here... to determine experimentally, and information from ab initio calculations will be very valuable. The techniques... Recent Developments in ... |
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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 | 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 | 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: as important as a good-quality electronic structure calculation for determin- ing the PES. Since the ab initio... 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 ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 8 | Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio calculations in this paper | ||
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Summary: Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio... entropy, Srxn o , from the ab initio calculations on the products and reactants (frequencies and moments... calculations in this paper: (1) Determine if there are competing reactions ... |
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Source: Peterson, Kirk A. - Department of Chemistry, Washington State University |
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Collection: Chemistry |
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| 9 | Improving the Quality of HCN/HNC and H13CN Data. | ||
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Summary: substituted the available experimentally determined HCN energy levels for their ab initio counterparts, thus... refer the experimentally determined band centers and the lower digits and marks to the ab initio band... , is the most accurate and extensive ... |
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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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| 10 | Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures | ||
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Summary: the flexoelectric constants values determined from ab initio calculations and those obtained from experimental data... . For example, in the case of BaTiO3 BT , the flexoelectric constants estimated from ab initio calculations4... , the existence of such a large discrepancy between the ... |
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Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston |
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Collection: Materials Science ; Engineering |
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| 11 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
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Summary: 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 www.elsevier.nlrlocatercplett Ab initio... energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry... out quantum dynamics calculation directly from pre-calculated 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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| 12 | 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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| 13 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: that determine the relevant potential energy surface (PES) fea- tures through ab initio calculations, which... can be determined from either an analytic potential or from ab initio calculations). The main... quantitative simulations 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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| 14 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
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Summary: PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the 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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| 15 | 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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| 16 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
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Summary: were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ... |
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Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
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Collection: Chemistry |
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| 17 | 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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| 18 | GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at | ||
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Summary: mimic the ab initio energies; and the technique of `thermodynamic integration', used to determine free... , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for 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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| 19 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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Summary: EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... are immediately possible. The orbitals play a second role in 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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| 20 | 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, significant advances in ... |
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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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| 21 | 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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| 22 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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Summary: ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 23 | 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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| 24 | 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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| 25 | 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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| 26 | 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: Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 27 | 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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| 28 | Complementary approaches to the ab initio calculation of melting properties | ||
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Summary: Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate 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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| 29 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
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Summary: range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... to extended {311} defects is derived from the ab ... |
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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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| 30 | 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064 | ||
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Summary: as repetitive by an ab initio tool and not by RMRB, we have no easy way of determining if the sequence is truly... .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab ... |
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Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University |
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Collection: Environmental Sciences and Ecology |
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| 31 | 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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| 32 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
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Summary: Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ab initio calculations. Including... . This is even more crucial for ab initio calculations ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 33 | 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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| 34 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... of the prospects for straightforward aB ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 35 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... III, IMLS fits can be used to automatically determine when a new ab initio calculation must be calculated... automatic procedures for ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 36 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: determined ab initio and ZEKE anion potentials8,9 with DD, KMV, and MBPT ones already tested in the transport... 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 ... |
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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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| 37 | 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: & Holmes (1998, 2002). There are other ways of determining the melting temperature of a system by ab initio... independently determined ab initio calculations on the elastic prop- erties of the inner core and to the value... The ab ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 38 | 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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| 39 | List of publications (status: principal scientist1 | ||
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Summary: . Reichl, R. Hammerling, A. Vernes, P. Weinberger, C. Sommers, and L. Szunyogh Ab initio determination... , L. Szunyogh, C. Sommers, P. Mohn, and P. Weinberger Ab initio determination of the optical... . Vorlaufer Ab initio ... |
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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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| 40 | Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals | ||
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Summary: . In these and many other examples that have been measured, the energy barriers determined ab-initio and with EAM... by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio ... |
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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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| 41 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: -Neumann et al. (2001) from independently determined ab initio calculations on the elastic prop- erties... 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 ... |
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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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| 42 | 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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| 43 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: are determined by fitting to a fairly small ab initio database. The dimensions of the calculation cell must... and restoring forces, determined with ab initio calculation [31], which suggests that shuffle set is the favored... hal-00170987,version1-11Sep2007 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 44 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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Summary: augmented by bond functions. The ab initio potentials agree well with the scattering potentials determined... as follows. 1 Ab initio potentials of high quality are derived. They agree well with those determined from... Dynamics of O,,3 Pj...¿Rg collisions on ... |
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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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| 45 | Publications -Robert Hammerling 1. R.Hammerling | ||
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Summary: properties of FeCo nanoclusters on Cu(100): Ab initio calculations Phys. Rev. B 75, 245432 (2007) Year 2006 1... initio determination of Kerr angles in Cu4Ni8CuNi9/Cu(100) (n=2-10), Phys. Rev. B 1 Dec. 2004; 70... : Ab initio theory versus experiment, Phys. Rev. B 68, ... |
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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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| 46 | Knowledge discovery using data mined from Nuclear Magnetic | ||
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Summary: cyberinfrastructure · Method Solid State ab initio calculations Nuclear Magnetic Resonance (NMR) Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... input table Search Extract Doc source Solr Index Access Control figure formula ... |
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Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research |
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Collection: Computer Technologies and Information Sciences |
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| 47 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
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Summary: coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ... |
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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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| 48 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: be powerful predictive tools for the determination of both and stability. We will show that ab initio results... in a system, and iii) demonstrate how the ab initio calculations and Eq.(6) can be used to determine... for interpolating between 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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| 49 | Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data | ||
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Summary: Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 Abstract It is shown how ab initio... with ab initio values for the impurity molar volumes in 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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| 50 | 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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| 51 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: 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 density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ... |
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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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| 52 | 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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| 53 | W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390 | ||
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Summary: -based and ab initio methods. The preli- minary version of the server was ranked among the top domain prediction... . These methods can be roughly classified into four categories: template-based methods (610), ab initio (template... -free) methods (1122), the hybrid approach combining template-based and ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 54 | 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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| 55 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: ab initio calculations on the iron alloy liquid at the ICB pressure to determine the liquid mole... ) to determine cs X; (3) we use ab initio calculations on the Fe±X solid with this cs X value to deduce its... .pondaven@univ-brest.fr). ... |
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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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| 56 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
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Summary: determined from experiments. Over- all, semiempirical calculations are far faster than ab initio calculations... the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab ... |
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Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
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Collection: Computer Technologies and Information Sciences |
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| 57 | PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys | ||
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Summary: determined,20 but a rough ab initio evaluation of the prototype produces a thermodynamic minimum. An ab... -Sc (magnesium-scandium) The phase diagram for the Mg-Sc system has not been completely determined. Ab initio... Sn, MgSr, MgTa , MgTc, MgTi ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University |
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Collection: Materials Science |
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| 58 | List of Figure Captions Figure 1. Comparison of the density of states as a function of energy obtained ab initio to the density of | ||
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Summary: obtained ab initio to the density of states for a parabolic approximation to the valence and conduction... ) regimes. The dashed lines corresponds to EF using the ab initio density of states, the solid lines... are determined with Green's NC and NV and the dotted lines were obtained with ... |
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Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 59 | 246 List Of Abbreviations List Of Abbreviations | ||
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Summary: 246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... Restricted Hartree-Fock SCF Self-Consistent Field SD Slater Determinant TDDFT ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 60 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
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Summary: general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 61 | Curriculum Vitae Elisa Liberatore | ||
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Summary: and from ab initio simulations. The determination of the physical properties of hydrogen under extreme... ), determining an equation which relates the free energy of two ab initio systems one of which using VMC... -25 September 2005 CECAM Wokshop: ... |
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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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| 62 | A HCN and HNC Linelist for Astronomy. | ||
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Summary: point for calculating an extensive ab initio HCN/HNC rotational-vibrational line list and hence a new... atmospheres with Teff < 3000K. See fig.1. Jørgensen et al (1985) [1] performed ab initio calculations... levels within the molecule. #12;IV. A New HCN/HNC Global Potential Surface. Our new ... |
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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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| 63 | Automating first-principles phase diagram calculations | ||
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Summary: expansion construction MAPS Monte Carlo Simulations Emc2 (MIT Ab-initio Phase Stability Code) (Easy Monte... Carlo Code) Lattice geometry Ab-initio code parameters Ab-initio code Thermodynamic quantities Phase... states Array of processors MAPS Lattice geometry Ab-initio code parameters Alloy theory "Engine" ... |
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Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University |
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Collection: Materials Science |
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| 64 | American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx | ||
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Summary: compressional behavior of a real material, using as our exemplar P(V) data for hcp-Fe as determined by ab initio... 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 ... |
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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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| 65 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
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Summary: not evaluated because the structures have not been completely determined. Never- theless, the ab initio ground... and Mg44Rh7. The latter phase is not entirely determined21 but a rough ab initio evaluation of the pro... -Sc system has not been completely ... |
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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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| 66 | 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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| 67 | Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson | ||
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Summary: Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S... interaction mixing amplitude Mhf for the 6s-7s transition in atomic cesium. The ab initio result Mhf 0... -diagonal hyperfine ampli- tude Mhf , we perform an ab initio ... |
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Source: Johnson, Walter R. - Department of Physics, University of Notre Dame |
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Collection: Physics |
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| 68 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
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Summary: Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... ) q ) -C (CJC )-1 Cv (9) q ) -J-1 v q ) -C (CJC )-1 Cv (10) Parameterization from ... |
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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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| 69 | Nanoscience on High Performance Computers: From Methods to Codes to Applications | ||
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Summary: , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass method Challenge for computational nanoscience. Ab initio... elements and reliability New methodology and ... |
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Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group |
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Collection: Computer Technologies and Information Sciences |
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| 70 | 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: have made two important simplifi- cations. Firstly, the accurate ab initio determination of the energy... ',=9,,j=3, ..->6. The parameters u, and a, are constants to be determined in the fit of the ab initio data... Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 71 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: , we need to explain that one of the wider objectives of this work is the ab initio determination... 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 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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| 72 | 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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| 73 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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Summary: -Fe alloys is obtained via ab initio techniques. These data are used to determine the phenomenological... diffusion. In addition to determining diffusion coefficients, this ab initio-based approach can be used... , and activation energy, Q, are assumed to be constants. ... |
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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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| 74 | Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert | ||
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Summary: initio calculations of density and bulk modulus for Mg-perovskite. Furthermore, ab initio... temperature and composition. To correctly predict ab initio calculations for the shear modulus of Mg... to be an inconsistency between ab initio and ... |
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Source: Deschamps, Frédéric - Institut für Geophysik, Eidgenössische Technische Hochschule Zürich (ETHZ); Utrecht, Universiteit - Faculty of Geosciences, Seismology Group |
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Collection: Geosciences |
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| 75 | 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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| 76 | ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O + | ||
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Summary: be useful to have a simple method of calibrating the abinitio data to correspond more closely... , the predicted saddlepoint geometries for HHX triatomics (X=halogen) were shown to be in good agreement with abinitio... calculations [21]. The correlation thus helps rationalize abinitio data and provides a means |
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Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 77 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
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Summary: Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... (GIXD), and (ii) computationally, by comparison with the results obtained from ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 78 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
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Summary: of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... the past decade in electronic structure theory allows for direct use of ab initio forces in molecular... fitting, interest in using ab initio methods has grown in ... |
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|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 79 | 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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| 80 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
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Summary: agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... potential models and advanced ab initio calculations. ... |
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|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
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Collection: Physics ; Materials Science |
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| 81 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
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Summary: is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 Constant... no extra parameter is introduced. One can easily extend the above derivation to Ab-initio MD. In the ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 82 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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Summary: Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... to give an ab initio approach to treating chemical ... |
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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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| 83 | 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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| 84 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
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Summary: , and to determine them ab initio. A still larger cluster would in addition allow us to account for the depen dences... for this surface. 42 It represents the first ab initio determination of the shellmodel parameters that we... allowed the equilibrium positions ... |
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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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| 85 | 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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| 86 | 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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| 87 | This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a | ||
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Summary: into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... feature of ab initio approaches is that they ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 88 | An Overview of Protein Structure Prediction: From Homology to Ab Initio | ||
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Summary: An Overview of Protein Structure Prediction: From Homology to Ab Initio Final Project For Bioc218... , comparative modeling, threading or fold recognition, and Ab Initio prediction, is described. The accuracy... ) homology modeling, 2) threading or fold recognition, and 3) Ab ... |
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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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| 89 | Mon. Not. R. Astron. Soc. 367, 400406 (2006) doi:10.1111/j.1365-2966.2005.09960.x Improved HCN/HNC linelist, model atmospheres and synthetic spectra | ||
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Summary: using the lab-determined energy levels where available, and the ab initio energy levels otherwise... , these are the l = J states. In order to match the lab-determined energy levels with their corresponding ab initio... ab ... |
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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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| 90 | 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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| 91 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
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Summary: is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to compute ab initio, using only the charge... of the approach on materials and chemical engineering. Several ab ... |
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Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 92 | 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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| 93 | 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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| 94 | Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns | ||
|
Summary: ideally suited for solving this structural dilemma. An effort to determine the ab initio optimized... for carbons to occupy non-adjacent locations. The ab initio determined relative energies (from Table 1... Ab Initio/IGLO/NMR ... |
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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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| 95 | 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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| 96 | Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules | ||
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Summary: the Coulomb or ab initio potential surface. For example, to determine the length of the ab initio barrier... to occur for benzene above 1.25 V/Å using the ab initio potential. This field for barrier suppression... -range potential with ... |
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|
Source: Levis, Robert J. - Department of Chemistry, Temple University |
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Collection: Chemistry |
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| 97 | VOLUME 87, NUMBER 27 P H Y S I C A L R E V I E W L E T T E R S 31 DECEMBER 2001 Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations | ||
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Summary: of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... calculate the equation of state of dense deuterium with two ab initio simulation techniques, path integral... simulations. In this paper, we compare the Mostovych et al. [9] DS results with ... |
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Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign |
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Collection: Physics ; Materials Science |
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| 98 | 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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| 99 | E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler | ||
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Summary: structures were created, and their abinitio forces and energies were compared to those determined... systems. In principle, the ground state of these can be determined directly by abinitio simulations... E#ective potentials for quasicrystals from abinitio data Peter Brommer # and ... |
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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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| 100 | Effective potentials for quasicrystals from ab-initio data Peter Brommer | ||
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Summary: structures were created, and their ab-initio forces and energies were compared to those determined... systems. In principle, the ground state of these can be determined directly by ab-initio simulations... Effective potentials for quasicrystals from ab-initio data Peter Brommer and Franz ... |
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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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