| Sample search results for: ab-initio model calculations |
| 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 calculations can be performed automatically, making it possible to do high-throughput ab initio computation... be overcome for successful high-throughput ab initio calculations, and section 3 will discuss using high... a discussion of some key issues and other ... |
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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 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... , "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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| 4 | 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... calculations on the melt- ing of Cu. The general question of tuning reference models to mimic ab initio ... |
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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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| 5 | 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... calculations on the melt- ing of Cu. The general question of tuning reference models to mimic ab initio ... |
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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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| 6 | 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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| 7 | 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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| 8 | 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... techniques and routines used to model molecules that extend beyond simple calculations in the gas phase... presented in Chemistry 3730 (Advanced Physical Chemistry) related to using computers to ... |
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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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| 9 | 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... model fitted to ab initio calculations. In the techniques we have out- lined, interaction ... |
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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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| 10 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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Summary: are made of the computed ab initio energies with those from a force field. The present calculation shows... to attempt brute force ab initio calculations using standard quantum chemistry methods. Standard applications... between a protein and another molecule can be ... |
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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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| 11 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
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Summary: initio calculated atomic charges and electron densities for tetrahedral sheet [Si2O5] in phyllosilicates... . 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 ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 12 | Improving the Quality of HCN/HNC and H13CN Data. | ||
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Summary: /HNC Linelist The calculation of the original ab initio linelist of Harris et al. (2002) took 18 months on a 24... at Teff = 2800 K, with log g = 0 and log(C/O) = 0.02, one is calculated with the ab initio linelist... , 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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| 13 | 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... covalent chemical bonds are formed or broken. In such instances, ab initio methods of calculating... the potential energy and forces are more appropriate. Unfor- ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 14 | Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins | ||
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Summary: curveandthe electrostatic energy curve of the model [cpk]. The ab initio energy curve was calculated at the HF... of the model [cpk]. The ab initio energy curve was calculated at the HF-6-31G* level.The electrostatic energy... ... |
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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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| 15 | 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... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives KS ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 16 | 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: other reference method (ab initio, for example). This inspection showed that the prediction/calculation... -empirical methods with MMFF94, and the best models is the ab initio. Hence, the practical advantage of multivariate... electrotopological indices), ... |
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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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| 17 | 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: feasibility of calculating ab initio free energies of liquids and anharmonic solids hinges on finding... . The ab initio techniques for calculating thermodynamic properties under extreme conditions are expected... 's core from 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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| 18 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
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Summary: integration approach.27 In this approach, the Gibbs free energies are calculated ab initio for solid... run ab initio total-energy calculations for these snapshots using the VASP package.26,27 We employ... ) from 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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| 19 | 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... time scales can be simulated than if the ... |
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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 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: 4O7 for models I and II along with that calculated from the ab initio simulation. 4860 J. Chem. Phys... . Ab initio methods have been used exten- sively to calculate energies of different configurations... theory DFT for systems of up to 100 ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 21 | 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: , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static ... |
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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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| 22 | 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... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio calculations based on three levels of parallelization... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present ... |
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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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| 23 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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Summary: 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 calculations in science generally. Quantum Mechanics has been... ).2 Of course there is no such thing ... |
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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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| 24 | 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 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 25 | 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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| 26 | 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... by requiring equality of the Gibbs free energies, which are ... |
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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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| 27 | 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... for the energetics of iron4 , but the reliability of these models is uncertain. Parameter-free 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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| 28 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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Summary: dynamics; least-action principle; ab initio calculations; transition pathways; activation energy. 1... density-functional ab initio total- energy calculations into its algorithm. This approach is expected... of energy and forces. Fortunately, these ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 29 | 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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 30 | 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: and compare the FQ model to ab initio quantum chemical calculations. This is followed by an examination... in a potential model are usually derived either empirically or from ab initio data at various molecular... replaces force fields with ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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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... with those calculated by ab initio sim- #12;10 100 n number of interstitials 0.5 1.0 1.5 2.0 2... clusters. Symbols · and denote ... |
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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 | 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 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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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 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
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Summary: of atoms, standard full quantum me- chanical or ab initio calculation of protein interaction energy... semiempirical methods for proteins. Ab initio calculations of biological molecules using HF or DFT methods... mechanical or 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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| 35 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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Summary: ab initio calculations in the CALPHAD environment", led by Ben Burton [7]. Issues discussed... vibrational entropies and melting points from ab initio calculations, and to deal with SRO beyond pair... successfully. Simultaneously, user-friendly computer codes for ... |
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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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| 36 | 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 ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 37 | 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... -empirical model for EG. Figure 5. Comparison of ... |
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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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| 38 | 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... the coexistence method, but with a model potential tted to our own ab initio calculations. The raw ... |
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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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| 39 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: the state- of-art ab initio calculations were extended to the simple open-shell interactions. Early ab... spectra. II. AB INITIO POTENTIALS A. Details of ab initio calculations The interaction of a ... |
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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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| 40 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: 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 calculations of spinorbit coupling matrix elements... . The ab ... |
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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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| 41 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
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Summary: calculations 9 . The ab initio °Z .points covered a grid of 1.2, 1.8 A for the SO bond Z .lengths, r and r... 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. ... |
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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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| 42 | University of Washington Department of Physics June 6 June 11 | ||
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Summary: Laboratory 10:00 AM C-421, PAT Ab-Initio Calculation of Confined Neutrons and Implications for Skyrme Models... of Arizona 10:00 AM C-421, PAT Ab Initio Shell Model: With and Without a Core INT Seminar Pieter Maris, Iowa... James Vary, Iowa State University 10:20 AM ... |
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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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| 43 | 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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| 44 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: structure calculations can then be performed using ab initio methods [1, 2, 3, 4, 5]. Still, investigating... shear strain, by comparing results obtained for different potentials with ab initio calculations. First... are determined by fitting to a fairly small ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 45 | List of publications (status: principal scientist1 | ||
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Summary: . Vernes Abinitio calculations of magnetooptical properties for semiinfinite inhomogeneous layered... . A. Vernes, L. Szunyogh, and P. Weinberger Abinitio calculation of Kerr spectra for semi... . Vorlaufer Ab initio optical properties of ... |
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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 | 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... on an analysis of mechanisms, rather than ... |
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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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| 47 | 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 ... |
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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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| 48 | 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... of the calculated melting properties ... |
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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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| 49 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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Summary: states.79 The underlying ab initio calculations did not, however, pro- vide a proper picture of the van... and Jaquet.13 Ab initio CISD calculations with various basis sets have been performed for the ArO complex.5... provided an impressive agreement with available ... |
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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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| 50 | 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... was calculated by Bowman et al ... |
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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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| 51 | 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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| 52 | 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... reasons: ¢rst, because it is a convenient quantity to obtain by ab initio calculations [6]; second... ICB pressure. However, we have shown recently that the fully ... |
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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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| 53 | 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... galactose, - and -mannose, glucose, and L- threonine were ... |
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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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| 54 | 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... . Some contributions reveal the progress ... |
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Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
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Collection: Mathematics |
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| 55 | 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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| 56 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: for interpolating between ab initio calculations. The model parameters are determined with a least-squares fit... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be ... |
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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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| 57 | 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 ... |
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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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| 58 | A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES | ||
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Summary: to the bond type and other structural characteristics. PLS (r>0.9) and ab initio shows to predict/calculate d... lengths based upon the variables. Pauling potential curves, semi-empirical PM3 and ab initio HF 6-31G... as source of high-quality experimental bond lengths d. Bond ... |
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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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| 59 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
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Summary: elements in a tractable way. More technical details on our ab initio calculations can be found in Refs. 5... or periodic systems. Therefore, our ab initio calculations on magnetic CoRh nanoparticles were limited... and is supported by the excellent agreement obtained ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 60 | 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... PESs must be generated. It con- sists in calculating the ab initio energy of each conforma- tion... of each system. Each energy ... |
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Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
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Collection: Computer Technologies and Information Sciences |
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| 61 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: such that for r = 2:0 A OE(r) = 1:95 eV. The phonons calculated from this model are compared with the ab initio... and temperatures relevant to the Earth's core. The ab initio calculations are based on densityfunctional theory... in 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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| 62 | Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | ||
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Summary: obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab initio calculation2628 could... , we choose two peptide water interaction systems to perform ... |
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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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| 63 | 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... -diagonal hyperfine ampli- tude Mhf , we perform an ab initio relativistic many-body calculation of Mhf . We find... present calculations we employ the ... |
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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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| 64 | 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... , which are in turn parameter- ized from electronic structure calculations and ab initio dynamics... . The second is the ab ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 65 | 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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| 66 | 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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| 67 | 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 ... |
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Source: Wang, Yayu - Department of Physics, Tsinghua University |
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Collection: Physics ; Materials Science |
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| 68 | 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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| 69 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
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Summary: shell model. V. CONCLUSION We conducted ab initio calculations on quasicubic clus ters of 64 atoms... invented a different technical use of the shell model as a tool in performing ab initio calculations, which... Surface ... |
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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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| 70 | 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 ... |
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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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| 71 | 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... modelling and use directly ... |
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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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| 72 | Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals | ||
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Summary: 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... cannot work there. Time-averaged atom density maps calculated with ... |
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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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| 73 | 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... .; King, F. W.; An ab initio calculation of the cyclopropylcarbinyl radical. J. Mol. Structure, 1976, 35... -6501. 27. Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 74 | American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx | ||
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Summary: 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 initio calculations on hcp... AND EOS4 These 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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| 75 | 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... ). 2.2. Full ab initio calculations Although the model calculations ... |
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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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| 76 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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Summary: initio calculation of chemical potentials in solid and liquid solutions, and hence the ab initio... the key to calculating ab initio chemical potentials of liquids and anharmonic solids, but here it is used... , and the ability to ... |
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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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| 77 | PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys | ||
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Summary: . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... with the C15 and Cb structures, respectively. According to ab initio calculations, the Cu2Mg-C15 structure... , the stability of the ... |
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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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| 78 | 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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| 79 | 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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| 80 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
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Summary: with ab initio calculations and by a model based on linear elasticity. We have shown... energetics using ab initio DFT.19,20,21,22 In these calculations, the focus was primarily on obtaining... using the procedure reported in Ref. 25. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 81 | 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... ,2]. In this paper 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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| 82 | 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: distortion constants. 3. The ab initio calculations The ab initio energies, gradients, and Hessians were... the water molecule...". The actual ab initio calculations were performed at nine geometries. The resulting 9... ,O.Na+ ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 83 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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Summary: , namely one must calculate the free energy differences between the model and the ab initio system for both... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... remained unresolved. Such ... |
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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 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: from our model is 5.41 eV, compared to 5.47 eV from ab initio calculations, 7.90 eV from the SW... .84 Å), as given by our model and by SW, Tersoff, TB, and ab initio calculations. Configuration b... to ... |
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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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| 85 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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Summary: . However, since ab-initio calculations are computationally intensive, in many cases good sampling... (ab-initio) calculation of the energy of a hydrogen-bonded system is necessary. Since the classical... for the calculation of an ab-initio step. It is demonstrated ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 86 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
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Summary: . In the simulation we use both the classical and ab-initio MD methods. With classical MD, we calculate the (10, 10... the results of Tersoft-Brenner many body potential. Quantitatively, however, the ab-initio calculation... is not accessible in any experiments. The sophisticated Copyright by Science in China ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 87 | Stepan Sklenak Department of Theoretical Chemistry | ||
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Summary: , conformations and ab initio calculations of 4-Azidobut-1-ine", J. Mol. Struct., 1995, 349, 149. 11. Stepan... Spectra, Conformations and Ab Initio Calculation of Aminomethylene, Propandinitrile and its N... spectra, conformations and ab ... |
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Source: Sklenak, Stepan - Department of Chemical Physics, Jaroslav Heyrovsky Institute of Physical Chemistry |
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Collection: Chemistry |
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| 88 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
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Summary: . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... and partial occupation of sites. Thus, although a stable phase is pre- dicted by ab initio calculations... structures respectively. ... |
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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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| 89 | 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... into equation 2 above yields: DF ¼ 1 0 dlhU U0il ... |
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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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| 90 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: lattice parameter optimized for bulk calculations with the chosen potentials (either clas- sical or ab-initio... ) in good agree- ment with ab initio calculations [11]. We performed tests varying the stoichiometry... in ab initio ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 91 | Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules | ||
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Summary: potentials with the ab initio potentials demonstrates that the Coulomb potential is an appropriate model... of the numerical calculation of the Keldysh adiabaticity parameter using zero-range, Coulomb, and ab initio... were calculated using ... |
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Source: Levis, Robert J. - Department of Chemistry, Temple University |
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Collection: Chemistry |
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| 92 | Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC | ||
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Summary: Abstract We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18000 cm-1... , beyond the fun- damental bands ab initio intensity calculations have been performed only... of calculating a fully 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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| 93 | 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: calculate the equation of state of dense deuterium with two ab initio simulation techniques, path integral... of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... simulations. In this paper, we compare the Mostovych et al. [9] DS ... |
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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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| 94 | 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... and the wavefunction for the ... |
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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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| 95 | Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns | ||
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Summary: developed an ab initio based method for the calculation of NMR chemical shifts based upon the individual... structures are employed as input for the IGLO calculations.2 They found that ab initio optimized geometries... to the ab ... |
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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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| 96 | Rate constant for OH,,2 ... reaction | ||
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Summary: , we report additional ab initio calculations extending to an OO dis- tance of 20.0a0. To assess... section Sec. IV concludes. II. THEORY The ab initio calculations were performed using the in- ternally... was spline fitted to 18 000 ab ... |
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|
Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 97 | 26 July 1996 ELMVIER Chemical Physics Letters 257 (1996) 224-228 | ||
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Summary: , but on a substituted disordered form of PA!). We report here ab initio calculations up through N = 49 (C,,H ,& and show... . (a) Polarizability of polyacetylene chains from ab initio calculations (PS-GVB/NL~). The filled... squares am from the current ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 98 | 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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| 99 | 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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| 100 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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Summary: ; localized covalent bonds in silicon allow the use of small cluster models in the ab initio calculations... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab InitioContinuum Coupling A more... to accurate ... |
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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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