| Sample search results for: ab initio model |
| 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: ) 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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| 2 | 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: ... |
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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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| 3 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like reduced complexity models, scoring functions... initio prediction. ... |
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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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| 4 | 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... initio "de novo" CM "free modeling" ab initio #12;4 20 4 0512 2005 ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 5 | AUGUSTUS as ab initio method Mario Stanke | ||
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Summary: as ab initio method p.3/8 #12;Intron Model 1 exon exon intron bases intron bases intron base 1 d d 1... ) with a geometrical tail. AUGUSTUS as ab initio method p.4/8 #12;Intron Model AUGUSTUS as ab initio method ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 6 | 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... Using an Ab ... |
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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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| 7 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: a parametrized reference model to ab initio calculations on representative sets of atomic positions in the solid... not be satisfactory, since they de- pend on the faithfulness with which the reference model mimics the ab initio... , the form of the reference ... |
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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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| 8 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: a parametrized reference model to ab initio calculations on representative sets of atomic positions in the solid... not be satisfactory, since they de- pend on the faithfulness with which the reference model mimics the ab initio... , the form of the reference ... |
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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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| 9 | 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... , and physical models in computable form, with various degrees of complexity and sophistication, are utilized |
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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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| 10 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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Summary: EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano ... |
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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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| 11 | CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear | ||
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Summary: . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 12 | Principles of Computational Chemistry Dr. Stacey Wetmore | ||
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Summary: and properties of molecules. The theory behind techniques based on ab initio and density functional theory... presented in Chemistry 3730 (Advanced Physical Chemistry) related to using computers to model the structure... to model condensed phases and excited states. An emphasis will be placed on ... |
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Source: Seldin, Jonathan P. - Department of Mathematics and Computer Science, University of Lethbridge |
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Collection: Mathematics |
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| 13 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
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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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| 14 | 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... the key points here. For liquid Al, our ab initio simulations revealed that the Lennard-Jones model... model as reference system, ... |
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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... relative to ab initio energy differences between conformations.For each of the six electrostatic models... standard model and ... |
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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 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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Summary: New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ... |
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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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| 17 | 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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| 18 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
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Summary: . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... between the ab initio optimized geometries and those obtained using the TB model. Geometries from the PEWP... -1 and PEWP-2 models are ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 19 | 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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| 20 | Improving the Quality of HCN/HNC and H13CN Data. | ||
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Summary: , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ... |
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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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| 21 | Electronic Excitations in Carbon Nanostructures: Building-Block Approach | ||
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Summary: -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... -code: www.dp-code.org; V. Olevano, et al., unpublished. R. Hambach Building-Block Approach #12;Ab-Initio... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 22 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: initio (limited CI) binding energy curves using embedded cluster models of H-Ni(111) (51a,b, 52... 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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| 23 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: similar to that obtained from minimizing the ab initio potential energy, shown in Fig. 1. Model II... model II has the prop- erty that the region of high ab initio probability density cor- responds... 4O7 for models I and II along with that ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 24 | Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces | ||
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Summary: sparse ab initio data. PES govern reaction dynamics, and the availability of a continuous PES function... to ~2-3 data per dimension) ab initio samples which are expensive to compute. We develop Neural Network... greatly simplifies molecular modelling. However, for dimensions D>6, PES ... |
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Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester |
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Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences |
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| 25 | Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003 | ||
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Summary: -empirical methods with MMFF94, and the best models is the ab initio. Hence, the practical advantage of multivariate... electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... other reference method (ab ... |
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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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| 26 | 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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| 27 | 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: - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... -temperature Fe crystal, a linear combination of this pair-potential model with an ab initio harmonic description... , London WC1E 6BT, UK. Abstract. We present a new ... |
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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 | 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: in a potential model are usually derived either empirically or from ab initio data at various molecular... to be the dominant many-body interaction, and several ab initio water potentials under development model many... and compare the FQ model ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 29 | 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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| 30 | 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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| 31 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
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Summary: are invaluable tools to bridge the gap between ab initio calculations and macro- scopical modeling tools... 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 ... |
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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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| 32 | Complementary approaches to the ab initio calculation of melting properties | ||
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Summary: call this the free-energy approach. The sec- ond proceeds by fitting a potential model to ab initio... are then employed to treat these models, and in some ab initio work thermodynamic integration is used to obtain... for errors due to the difference between 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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| 33 | BMRB is a member of the wwPDB BMRB collaborates with | ||
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Summary: Jobs ! Entry processing involves 4 stages " Preparation (1 job) " Ab initio (1 job per 25 structures... = prepare.log output = prepare_$(ENTRYID).out error = prepare_$(ENTRYID).err queue #12;Ab initio (From... #12;Ab initio ! Run at CHTC " Able to fall back to ... |
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Source: Liblit, Ben - Department of Computer Sciences, University of Wisconsin at Madison |
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Collection: Computer Technologies and Information Sciences |
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| 34 | 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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| 35 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
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Summary: -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations Introduction... #12;Ab-Initio Calculations ab initio calculations (DFT, RPA) ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 36 | Recursive Protein Structure Jianlin Cheng, PhD | ||
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Summary: ;Template-Free (Ab Initio) Modeling Dill & Chan, 1997 Protein Structure Space Native Structure #12;Template... Structure Template-based modeling (GDT-TS = 0.34) Template-based + Ab Initio (GDT-TS = 0.39) #12;Native... Structure Template-based ... |
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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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| 37 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
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Summary: modeling thus better reproduces the atom displacements observed in ab initio calculations. Including... Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... . This is even more crucial for ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 38 | 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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| 39 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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Summary: for the energetics of iron4 , but the reliability of these models is uncertain. Parameter-free ab initio techniques... , including transition metals, reliance on parametrized models is now unnecessary. With ab initio molecular... 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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| 40 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
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Summary: in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ... |
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Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
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Collection: Chemistry |
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| 41 | 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064 | ||
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Summary: .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. without using prior sequence data. Here we present... the results of side-by-side evaluations of six of the most widely used 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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| 42 | 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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| 43 | 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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| 44 | The Role of Structure, Energy Landscape, Dynamics, and Allostery in the Enzymatic Function of Myoglobin | ||
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Summary: in cardiac and skeletal muscle. Our model is supported by an ab initio QM model of CO binding to myoglobin... present a model which relates structure, dynamics, energy landscape, and function. These studies suggest |
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Source: Groves, John T. - Department of Chemistry, Princeton University |
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Collection: Chemistry |
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| 45 | Nasir Mahmood1, TJ Brunette2 and Oliver Brock1 1 -Robotics and Biology Laboratory, Technical University Berlin, Germany | ||
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Summary: adaptive exploration-exploitation mechanism. An Attempt to Unite Homology Modeling and Ab Initio Structure... Initio Modeling Adaptive Balancing of Exploitation and Exploration Comparative Modeling Homologs... template- based modeling targets. ... |
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Source: |
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Collection: Engineering ; Computer Technologies and Information Sciences |
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| 46 | University of Washington Department of Physics June 6 June 11 | ||
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Summary: of Arizona 10:00 AM C-421, PAT Ab Initio Shell Model: With and Without a Core INT Seminar Pieter Maris, Iowa... Laboratory 10:00 AM C-421, PAT Ab-Initio Calculation of Confined Neutrons and Implications for Skyrme Models... James Vary, Iowa State University 10:20 AM C-421, PAT Recent ... |
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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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| 47 | AUGUSTUS as EST-, mRNA and protein-based Method | ||
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Summary: in the ab initio model. Malus effect: Gene structures with exons which are not supported by hints become... ¡ and a random set of hints ¢ . P £¤ ¥ ¦¨§ © ¥ § ¥ ¥ P £¤ ¥ ¦§ © ¥ as in ab initio AUGUSTUS P... less likely than in the ab ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 48 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: 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 a challenge for modern ab initio... the state- of-art ab initio calculations were ... |
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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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| 49 | 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: ; Wasserman et al. 1996) in which ab initio calculations were used to parametrize a tight-binding model... , but with a model potential fitted to our own ab initio calculations. The raw model also fails to give the same... The ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 50 | Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-ion Batteries from ab initio Molecular Dynamics | ||
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Summary: -ion Batteries from ab initio Molecular Dynamics P. Ganesh,1 De-en Jiang,2 and P. R... and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio... -carbonate with LiPF6 salt at experimental concentrations to build ... |
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Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory |
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Collection: Materials Science |
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| 51 | List of publications (status: principal scientist1 | ||
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Summary: . Vorlaufer Ab initio optical properties of tribological/engineering surfaces Tribol. Lett. 39, 39 (2010). 3... . Szunyogh, and P. Weinberger Abinitio magnetooptical properties of bcc Ni/Ni(100) Phys. Rev. B 77, 064420... (2007). 2. A. Vernes Ab initio magnetooptical Kerr spectra for ... |
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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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| 52 | 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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| 53 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: ; Wasserman et al. 1996) in which ab initio calculations were used to parametrize a tight-binding model... by ab initio methods, including performing simulations that model coexisting liquid and crystal phases... the coexistence method, but with a ... |
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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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| 54 | Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of serinediamide | ||
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Summary: Ab Initio Conformational Space Study of Model Compounds of O- Glycosides of serinediamide G. I... coupled with molecular mechanics (MM2*). These rotamers were further optimized with an ab initio level... energy rotamers of four O-glycoside models of serine diamide ... |
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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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| 55 | Plasma Seminar Friday, April 22 @ 12:00 NOON | ||
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Summary: , focusing on the physics model and numerics. I will discuss the issues associated with ab initio numerical... acceleration, code efficiency and optimization, and also on new algorithms and physics models being implemented |
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Source: Levine, Alex J. - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Materials Science |
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| 56 | 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: function g(r) of l-Fe at T 4300 K and 10 700 kg m 3 . Solid and dashed curves are ab initio and reference-model... a simple model or reference system which closely mimics the behavior of the full ab initio system. We have... for the reference ... |
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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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| 57 | Knowledge discovery using data mined from Nuclear Magnetic | ||
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Summary: text and/or ab initio to provide corresponding structure for input spectra... Model Calculation NMR... cyberinfrastructure · Method Solid State ab initio calculations Nuclear Magnetic Resonance (NMR) Support Vector... intensive work including simulation, ab ... |
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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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| 58 | 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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| 59 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: validity of these models is supported by our ab initio calculations11 on hcp Fe. How- ever... 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 ... |
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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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| 60 | 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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| 61 | 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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| 62 | W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390 | ||
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Summary: ) that integrates homology modeling, domain parsing and ab initio methods together. The pre- liminary implementation... -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 ... |
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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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| 63 | 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... in the ab initio ... |
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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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| 64 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... of results obtained by ab initio modeling with those obtained experimentally. Finally, Sec. IV summarizes... initio methods This work ... |
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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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| 65 | Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals | ||
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Summary: 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 methods... . All ab-initio calculations in this work are carried out with VASP [57], using the Projector Augmented |
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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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| 66 | 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... (EF obtained with the Boltzmann approximation for the T3/2 model) and the ... |
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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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| 67 | 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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| 68 | PHD POSITION AVAILABLE IN COMPUTATIONAL CHEMISTRY on First principle Molecular Dynamics Simulations of Chemical Reactions | ||
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Summary: in Lausanne, Switzerland. Projects involve the development and the application of ab initio molecular dynamics... (Car-Parrinello) techniques for the computer modelling of chemical reactions. We are especially |
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Source: |
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Collection: Computer Technologies and Information Sciences |
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| 69 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
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Summary: have to consider yet more parameters in our model. Clearly, an advantage of ab initio based methods... . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 70 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
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Summary: the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab initio method, which is derived from the Born-Oppenheimer approximation, is pre- cise... to be evaluated and is suited for large systems. It is faster than the ... |
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Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
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Collection: Computer Technologies and Information Sciences |
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| 71 | 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 |
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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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| 72 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ... |
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Source: Price, G. David - Department Earth Sciences, University College London |
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Collection: Materials Science ; Geosciences |
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| 73 | A HCN and HNC Linelist for Astronomy. | ||
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Summary: needed to fully model the opacity of HCN and HNC within carbon star atmospheres. We present here new ab... 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 ... |
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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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| 74 | Poster session Retinal protein action | ||
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Summary: (Duisburg) Ab initio calculations on retinal model chromophores Minoru Sugihara, Volker Buß, Peter Entel... Waheed A. Adeagbo, Peter Entel (Duisburg) Melting of water clusters from ab initio point of view Heike C... /Cr/Fe trilayers with extended transition metal impurities: An ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 75 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
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Summary: Carlo simulations using an efficient interaction model specifically adjusted on the previous ab initio... 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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 76 | 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... , molecular modeling, physical chemistry, kinetics, and the ... |
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Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
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Collection: Mathematics |
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| 77 | A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES | ||
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Summary: lengths based upon the variables. Pauling potential curves, semi-empirical PM3 and ab initio HF 6-31G... to the bond type and other structural characteristics. PLS (r>0.9) and ab initio shows to predict/calculate d... relationships among the bonds and variables. Partial Least Squares (PLS) were used to ... |
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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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| 78 | Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert | ||
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Summary: modelling and use directly high-temperature and high- pressure data. Recent progress in ab initio... designed to fit all recently available ab initio data. This makes results largely modelling... - ous parameterization for the cross-derivative, our EOS ... |
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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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| 79 | Curriculum Vitae Elisa Liberatore | ||
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Summary: -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab initio simulations. The determination of the physical properties of hydrogen under extreme... interesting transitions occur is not accessible through experiments. The ... |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group |
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Collection: Physics |
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| 80 | PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys | ||
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Summary: Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio methods have long been recognized as a viable ... |
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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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| 81 | 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... theoretical work, using both firstprinciples and shellmodel approaches. We con ducted ab initio... and the details of the shell model. Since our ... |
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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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| 82 | 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: .; An ab initio study of the interaction of water with cluster models of the aluminum terminated (0001... .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 83 | 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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| 84 | Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme | ||
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Summary: , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... gezeigt sind. Fur diesen Primarkomplex bestehend aus Chromophor und Aminosauren sollen ab initio... durchgefuhrt worden, wenn auch mit leicht unterschiedlichen Ergebnissen [4--7]. Ab ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 85 | Prof. Dr. P. Entel Theoretische Tieftemperaturphysik Projekt: Molekulardynamik-Simulation mikroskopisch heterogener Systeme | ||
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Summary: , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... ¨ur diesen Prim¨arkomplex bestehend aus Chromophor und Aminos¨auren sollen ab initio Molekulardynamik... 292 LYS 296 ASP 83 GLY 90 GLU 113 Abbildung 1: Ausgangskonfiguration f¨ur ab ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 86 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: -binding models2527 and exact inversions of ab initio cohesive energy curves,23 so the present form of EDIP also... from our model is 5.41 eV, compared to 5.47 eV from ab initio calculations, 7.90 eV from the SW... was not included in the fitting database, is 4.82 ... |
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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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| 87 | 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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| 88 | 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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| 89 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: ]. Such models can be useful, but for accuracy and reliability they cannot match highquality ab initio... such that for r = 2:0 A OE(r) = 1:95 eV. The phonons calculated from this model are compared with the ab initio... of hexagonalclosepacked iron are ... |
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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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| 90 | 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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| 91 | 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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| 92 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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Summary: energy surface for model I has a geometry which is very similar to that obtained from minimizing the ab-initio... , the qualitative di#11;erence between the classical potential of model II and the ab-initio system made the direct... and the ab-initio potentials. The second classical ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 93 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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Summary: . Keywords: ab initio, diffusion, five-frequency model, interstitial, radiation-induced segregation PACS... Theory and models of radiation effects; 31.15.E- Density-functional theory 1. INTRODUCTION Ab initio... , 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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| 94 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
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Summary: and the inability to make accurate models from incomplete or unreliable experimental data sets. First-principles (ab... of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab ... |
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|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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|
Collection: Materials Science |
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| 95 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
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Summary: potential models and advanced ab initio calculations. Even with the interionic pair potential models, it can... by the shell model [4] and Lintuluoto's ab initio calculations [15], but the linear ring appears to be missing... parameters from ... |
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|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
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|
Collection: Physics ; Materials Science |
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| 96 | 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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| 97 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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Summary: -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab InitioContinuum Coupling A more... to accurate ab initio data can lead to a much improved poten- tial energy surface and enhanced model- ing... ; localized covalent bonds in ... |
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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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| 98 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
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Summary: . Indeed, we will show by comparison with the ab initio results that the buried dipole model gives... with ab initio calculations and by a model based on linear elasticity. We have shown... Elastic displacements and step interactions on metallic surfaces: GIXD and ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 99 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 064207 (6pp) doi:10.1088/0953-8984/20/6/064207 | ||
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Summary: to be introduced into such model calculations, which can only be checked by full ab initio calculations. Here we... -layer model of h-BN/Rh(111) 2.1. Ab initio force field approach In order to keep the presentation self... ). 2.2. Full ab ... |
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|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 100 | 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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