| Sample search results for: ab initio energy |
| 1 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Spectroscopy: Electron Scattering Energy Loss Function d2 ddE Im -1 Ab Initio calculations... , )} Ab Initio calculations of electronic excitations Francesco Sottile #12;Introduction Electron Energy... -1 (arb.u.) IPA - at K bandstructure M K M -20 -15 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 2 | 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 the unit cell that give the lowest energy), and setting optimal parameters for the ab initio codes. Because... ;High-throughput and data mining with ab initio methods Figure 2. Computed energies of the AgAu and Ag... have performed 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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| 3 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... Methods · Ab initio methods: solution of a protein folding problem search in conformational space · Energy... Protein Structure Analysis Iosif Vaisman 2009 ... |
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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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| 4 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: , "Ab Initio Calculations of Vibrational Energy Levels and Transition Dipole Moments of CO2 molecules... .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using ... |
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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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| 5 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 6 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 7 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: calculated free energy differences between the reference and ab initio system. It is shown that for system... - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... to compute the shifts of solid and liquid free ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 8 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: calculated free energy differences between the reference and ab initio system. It is shown that for system... - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... to compute the shifts of solid and liquid free ... |
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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 | 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: integration', which yields the difference F = F - Fref between the free energy of the ab initio system... feasibility of calculating ab initio free energies of liquids and anharmonic solids hinges on finding... . For the liquid, the crucial discovery that makes our ... |
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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 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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Summary: and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 11 | 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... that ab initio binding energies (at HF/3-21G level) are almost 30 kcal/mol larger than those given... report benchmark ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 12 | Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins | ||
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Summary: -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... relative to ab initio energy differences between conformations.For each of the six electrostatic models... a large collection of ... |
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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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| 13 | Recent Developments in ab initio Thermodynamics | ||
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Summary: in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871879, 2000 Key words: ab initio; free energy; statistical mechanics; density functional... results are to be obtained. Even with an accurate ... |
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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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| 14 | Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub | ||
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Summary: of Ðtting a global potential energy surface from the ab initio data. In the present paper, a numerical test... , there is a lack of ab initio calculations to generate many potential energy points (ab initio data... geometry ... |
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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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| 15 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: the potential energy and forces are more appropriate. Unfor- tunately ab initio calculations are computationally... calculation of differences between the clas- sical and the ab initio energies at each MC step, the accuracy... states for ab ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 16 | VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces | ||
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Summary: scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface to within 0.1 eV accuracy compared to the ab initio... ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 17 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
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Summary: points on the anion potential energy surface. Ab initio geometries are from B3LYP/6-31(1+,3+)G*. 3 #12... stationary points on the anion potential energy surface. Ab initio geometries are from B3LYP/6-31(1+,3+)G*. 5... . Geometries were optimized on the anion ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 18 | Improving the Quality of HCN/HNC and H13CN Data. | ||
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Summary: substituted the available experimentally determined HCN energy levels for their ab initio counterparts, thus... with our existing ab initio list of energy levels, replacing these ab initio energy levels... ... |
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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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| 19 | Electronic Excitations in Carbon Nanostructures: Building-Block Approach | ||
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Summary: Building-Block Approach #12;Ab-Initio vs Interpolation 0 5 10 15 energy [eV] 0 5 10 15 -Im1/(,q)*(d/d0)[a... Building-Block Approach #12;Ab-Initio vs Interpolation 0 5 10 15 energy [eV] 0 5 10 15 -Im1/(,q)*(d/d0)[a... -1 ) R. Hambach Building-Block Approach #12;Ab-Initio vs Interpolation ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 20 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
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Summary: to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... Institute of Physics #12;strated by comparing the ab initio energy contour with that of the ab initio... was ... |
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Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
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Collection: Chemistry |
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| 21 | Weiwei Mou HW1 CSCI653 About myself | ||
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Summary: in Material Science. My research project is the ab initio molecular dynamics (MD), which requires a large... improvements on existing codes. · HPCS application: o The problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ab ... |
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Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS) |
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Collection: Engineering ; Computer Technologies and Information Sciences |
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| 22 | 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... the mini- mum. For the ab initio surface, the irregularity ap- pears at energies above 2.5 e... , which identi- fies the bifurcation energy at 16 ... |
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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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| 23 | 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... . The ab initio calculation of the Helmholtz free energies F of the Fe and FeO perfect crystals... mimic the ab initio ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 24 | 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, ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 25 | 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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| 26 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio... to be acces sible experimentally. A new set of 23 703 ab initio energies was computed, for HeH 2 geometries... HeH 2 PES, with 112 parameters, was fitted to 20 203 ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 27 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
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Summary: energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry... out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could... the important region for reaction dynamics and ... |
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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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| 28 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
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Summary: compute the accurate melting temperature by performing the ab initio free-energy corrections. The second... integration approach.27 In this approach, the Gibbs free energies are calculated ab initio for solid... potential. Next, 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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| 29 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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Summary: cohesive energies of metals, by 0.2 eV for Na and Li. Non-local ab initio potentials were generated... EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics ... |
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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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| 30 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 31 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
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Summary: Figure 1 presents the stability trends of interstitial clusters predicted by ab initio total energy... ]. Total energy calculations using ab initio potentials can quantify the formation energies with respect... .8 Table 1: Formation ... |
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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 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: initio molecular dynamics include meth- ods that use an analytic potential energy function fit to ab... that determine the relevant potential energy surface (PES) fea- tures through ab initio calculations, which... a potential energy surface ... |
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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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| 33 | Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures | ||
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Summary: the flexoelectric constants values determined from ab initio calculations and those obtained from experimental data... . For example, in the case of BaTiO3 BT , the flexoelectric constants estimated from ab initio calculations4... , the existence of such a large discrepancy between the ab ... |
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Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston |
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Collection: Materials Science ; Engineering |
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| 34 | 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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| 35 | Complementary approaches to the ab initio calculation of melting properties | ||
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Summary: by requiring equality of the Gibbs free energies, which are calculated ab initio for liquid and solid;26 we... call this the free-energy approach. The sec- ond proceeds by fitting a potential model to ab initio... , which we compare with ear- lier ... |
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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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| 36 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
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Summary: -axis q = 0.23 °A-1 off-axis q = 0.30 °A-1 0 2 4 6 8 10 energy [eV] 0 0.5 1 1.5 full ab-initio ZF q | = 0... .00 1/Å q|| = 0.23 1/Å q 0 2 4 6 8 10 energy [eV] 0 0.2 0.4 0.6 0.8 1 full ab-initio ZF q | = 0.18 1/Å q... (9,9) on-axis q = 0.70 °A-1 off-axis q = 0.88 °A-1 0 2 4 6 8 10 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 37 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
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Summary: and the core fields are taken into account (rc = 3 °A). the energy difference obtained from ab initio... Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 38 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: . Ab initio methods have been used exten- sively to calculate energies of different configurations... in a simulation where the accurate ab initio cal- culation of the energy of a hydrogen-bonded system is nec... of the atoms were optimized using the calcu- lated ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 39 | 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... Extracting functional dependence from sparse data and dimensionality reduction for potential ... |
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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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| 40 | Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio calculations in this paper | ||
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Summary: Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio... entropy, Srxn o , from the ab initio calculations on the products and reactants (frequencies and moments... ) Determine the transition state when the reaction is barrierless on the electronic- only potential ... |
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Source: Peterson, Kirk A. - Department of Chemistry, Washington State University |
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Collection: Chemistry |
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| 41 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
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Summary: -PYNN are included with the ab initio results in Table 2 below. Table 1 Muonium binding energy in eV at the different... complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ... |
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Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
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Collection: Physics ; Materials Science |
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| 42 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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Summary: temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... on signi®cant advances in ab initio free energy techniques20,21 . The free energy of the harmonic vibrating... yields 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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| 43 | 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: are then varied to reproduce the ab initio binding energy of dimers. This simple procedure is demonstrated... replaces force fields with energy and forces acquired directly from ab initio quantum chemical calculations... to the ab ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 44 | 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... to achieve a good balance among high-energy ... |
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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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| 45 | 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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| 46 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
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Summary: of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... and EAM enthalpy of formation for Fe-B Figure 2 Ab initio and EAM energy vs. volume curve for the tI32... energies can be seen in Figs.1, 2 and Table 1. Figure 1 ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 47 | 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 ... |
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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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| 48 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
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Summary: coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 49 | 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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| 50 | 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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| 51 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: on whether they are close or not to ab initio. SW belongs to the first group with energy curves in fair... the three directions, the ab initio GSF energy variations, calculated by Juan et al [31], are smooth... and SW, instead, leads to an energy ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 52 | 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... to the ab inito energy values. The three analogs have ... |
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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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| 53 | AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES | ||
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Summary: , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... are described in the publications of its authors. 1,2 We have performed ab initio total energy calculations... 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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| 54 | Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder | ||
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Summary: Hamiltonian to calculate the energies. Unfortunately, ab initio methods can only examine a very limited number... Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder... in materials science and a key early step in computational materials design. ... |
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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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| 55 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: at high pressures and temperatures relevant to the Earth's core. The ab initio free energy is obtained... the more important. The calculation of melting properties using ab initio free energies was pioneered... - modynamic integration see, e.g., Ref. 28 was used 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 |
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Collection: Geosciences ; Materials Science ; Physics |
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| 56 | 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: between the free energy (AF) of the ab initio system and that of a reference system. The basis... switching from the reference total-energy function, Uref, to the ab initio total energy, U. This switching... -Uref)A is evaluated for the system ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 57 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
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Summary: (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... a benchmark full ab initio calculation of interaction energy between a HIV-1 gp41 protein (with 982 atoms... . We recently developed a new scheme to carry out ... |
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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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| 58 | Automating first-principles phase diagram calculations | ||
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Summary: Energy Concentration (%) Incorrect ground state predicted energypredicted energy ab-initio energy Choose... -dependence of the constituent strain energy Input: Output: 100 110 111 210 Superlattice Directions ab-initio code parameters... expansion construction MAPS ... |
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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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| 59 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: . Trans. R. Soc. Lond. A (2002) #12;The ab initio simulation of the Earth's core 1231 the total energy, we... yields the di¬erence between the free energy (¢F) of the ab initio system and that of a reference system... and isothermally switching from the reference ... |
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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 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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Summary: , the ab initio binding energies of both states are slightly above for He and Ne and slightly below for Ar... . In the case of Kr, the ab initio binding energy of the 3 state is very close to the experi- mental estimate... with the scattering and ... |
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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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| 61 | 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... The Role of Structure, Energy Landscape, Dynamics, and Allostery in the Enzymatic Function... 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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| 62 | THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA-TORY AND AB INITIO STUDY | ||
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Summary: 02138. Millimeter wave spectroscopy and ab initio calculations are used to explore the potential energy... THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA- TORY AND AB... INITIO STUDY ALDO J. APPONI, LUCY M. ZIURYS, Department of Chemistry, Department ... |
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Source: Ziurys, Lucy M. - Steward Observatory & Department of Chemistry and Biochemistry, University of Arizona |
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Collection: Physics ; Chemistry |
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| 63 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
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Summary: : This coincides with the ab initio Fig. 5. Stable Configurations, corresponding binding energies and point groups... agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab ... |
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Source: Wang, Yayu - Department of Physics, Tsinghua University |
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Collection: Physics ; Materials Science |
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| 64 | 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: Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... theoretical study, including the evaluation of the ab initio potential energy sur- face and the solution... have made two important simplifi- cations. Firstly, the ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 65 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: - lated from the present ab initio and ZEKE potentials, as well as the ZEKE transition energies T00... 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 ... |
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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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| 66 | Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | ||
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Summary: for CysCys/water in- teraction energy using three levels of ab initio methods, HF, DFT/B3LYP, and MP2... 7 shows the calculated energy curve at three levels of ab initio methods: HF, DFT/B3LYP, and MP2... in the middle. The energy differences ... |
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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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| 67 | COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application | ||
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Summary: /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... of methods have been proposed to compute interac- tion energy of large molecules fully ab initio,6... -based fragments.6,7 In this Communication, we ... |
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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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| 68 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: distances and smaller interaction energies, with the exception of the XeS system. The ab initio potentials... Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated 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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| 69 | Modeling the dissociation and ionization of a sputtered organic molecule | ||
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Summary: configurations as input values for the ab initio energy determination. It confirms the accuracy of the MD AIREBO... is more rigid than the one used for ``ab initio''. In any case, this quantity of energy is insufficient... molecular dynamics and ... |
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Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University |
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Collection: Chemistry ; Materials Science |
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| 70 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
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Summary: and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... " are the root-mean-square deviation and maximum deviation between ab initio three-body energies and model three... presented in the next section ... |
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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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| 71 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... dissociation energy). Let an acceptable error be 0.01 kcal/mol. Let the N previously calculated ab initio... automatic procedures for ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 72 | 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... . Second-order methods for the optimization of molecular potential ... |
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Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
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Collection: Mathematics |
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| 73 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
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Summary: , it is required to compute the potential energy of thousands of conformations using an ab initio method. Thousands... 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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| 74 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... of the prospects for straightforward aB ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 75 | University of Washington Department of Physics June 6 June 11 | ||
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Summary: James Vary, Iowa State University 10:20 AM C-421, PAT Recent Progress and New Challenges in Ab Initio... 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 ... |
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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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| 76 | 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... , the energies are computed, both ab- initio and with EAM potentials. The energy barriers of a few example... . In these and many other examples that have been ... |
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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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| 77 | 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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| 78 | Curriculum Vitae Elisa Liberatore | ||
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Summary: with a recent work of McMahon and Ceperley, using the Ab Initio Random Structure Search method and DFT energies... ), determining an equation which relates the free energy of two ab initio systems one of which using VMC... -25 September 2005 CECAM Wokshop: ... |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group |
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Collection: Physics |
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| 79 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: in the direct ab initio calculation of thermodynamic free energies [2--4], there is now great scope... on a tightbinding represen tation of the total energy, but this was parameterised using extensive ab initio... Fe. B. Components of the free ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 80 | A HCN and HNC Linelist for Astronomy. | ||
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Summary: the upon Bowman's surface by:- Calculating a new set of 243 highly accurate ab initio potential energy... 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] ... |
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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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| 81 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: of the latter by subtracting the ab initio total energy of the W substrate from the total energy of the system... Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based 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 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: chemical poten- tials build on recent progress in ab initio calculations of free energies15±18 . We start... , the change of internal energy E is the difference between the ab initio energy of the perfect Fe crystal... methods21 to evaluate the ... |
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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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| 83 | Mon. Not. R. Astron. Soc. 367, 400406 (2006) doi:10.1111/j.1365-2966.2005.09960.x Improved HCN/HNC linelist, model atmospheres and synthetic spectra | ||
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Summary: using the lab-determined energy levels where available, and the ab initio energy levels otherwise... . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab initio energy levels. The quality... laboratory measurements of line ... |
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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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| 84 | 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... protein is used to guide search. If this lowers the energy, exploitation of this specific template... template- based modeling targets. Though it lowered energy free- modeling (FM) models more than ... |
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Source: |
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Collection: Engineering ; Computer Technologies and Information Sciences |
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| 85 | Publications -Robert Hammerling 1. R.Hammerling | ||
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Summary: properties of FeCo nanoclusters on Cu(100): Ab initio calculations Phys. Rev. B 75, 245432 (2007) Year 2006 1... : Ab initio theory versus experiment, Phys. Rev. B 68, 092406 (2003) 2. R. Hammerling, J. Zabloudil... and monitoring observables for calculation of excitation energies ... |
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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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| 86 | 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: potential energy U0 is given by U0 1 2 i j ri rj . 5 If the reference system is to behave like the ab initio... system, then its total energy U0 must closely resemble the ab initio total energy U. This means... IRON A. A representative ... |
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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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| 87 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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Summary: .22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides... without a significant increase in the two-body energy deviations from their ab initio values. In some... Initio Energies ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 88 | Knowledge discovery using data mined from Nuclear Magnetic | ||
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Summary: cyberinfrastructure · Method Solid State ab initio calculations Nuclear Magnetic Resonance (NMR) Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... input table Search Extract Doc source Solr Index Access Control figure formula ... |
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Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research |
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Collection: Computer Technologies and Information Sciences |
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| 89 | 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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| 90 | 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... , (c) ab initio formation energy lower or higher than experimental phase energy alters tie line, and (d... Pd and undergoes a peritectic ... |
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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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| 91 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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Summary: will assume that F is the unknown free energy of the ab initio system and F0 the known free energy... as to minimize the uctuations in the energy differ- ences between the ab initio and the classical systems... only a small (but systematic) ... |
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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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| 92 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
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Summary: of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... the past decade in electronic structure theory allows for direct use of ab initio forces in molecular... fitting, interest in using ab initio methods has grown in ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 93 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401 | ||
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Summary: and ab initio results for the impurity energies are listed in table 2. It shows that our choice of Au 0... constant, bulk modulus and cohesive energy are all within 15% of the ab initio results. We expect... be based on empirical potential models, which can be fitted ... |
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Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 94 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: chemi- cal potential. The ab initio energy gain for this geometry is E = 14.9 (5.6) eV/cell-area, in C... 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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 95 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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Summary: to calculat- ing the ab initio free energy of liquids and anharmonic sol- ids, and hence to the treatment... established technique for the ab initio calculations of liquid-state free energies,15,16 which was used in our... , then the free energy ... |
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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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| 96 | Rustam Z. Khaliullin University of Zrich | ||
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Summary: using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... #12;General approach Calculate accurate ab initio energies for a number of atomic configurations. Fit... a highly-flexible analytical function represented by a ... |
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Source: Swiss Center for Scientific Computing |
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Collection: Computer Technologies and Information Sciences |
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| 97 | Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data | ||
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Summary: for ab-initio total-energy calculations using a plane-wave ba- sis set, Phys. Rev. B 54 (1996) 11169... 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 ... |
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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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| 98 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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Summary: , and activation energy, Q, are assumed to be constants. Ab initio modeling can be used to determine accurate... : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled ... |
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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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| 99 | 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: .; Ab initio computation of force constants. II. The estimation of dissociation energies from ab-initio... -triplet nitrenium ion energies. Chemico-Biological Interactions, 1981, 36, 319-330. 45. Schlegel, H. B.; Ab initio... . Schlegel, H. B.; An ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 100 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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Summary: uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies... (ab-initio) calculation of the energy of a hydrogen-bonded system is necessary. Since the classical... energy of a con#12;guration is several orders of magnitude ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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