| Sample search results for: ab initio electronic |
| 1 | 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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| 2 | 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 ... |
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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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| 3 | 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: in the electronic version) 1. Introduction Over the last 40 years, ab initio methods have become ubiquitous tools... quantum mechanical methods (e.g., electronic structure properties). Ab initio screening... of a typical 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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| 4 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 5 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 6 | CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear | ||
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Summary: . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 7 | 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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| 8 | Recent Developments in ab initio Thermodynamics | ||
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Summary: potential between valence electrons and atomic cores is replaced by an ab initio pseudopotential that has... Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 9 | 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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| 10 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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Summary: the most elementary chemical explanations based on electron shells to those based on ab initio methods... system than the elementary and qualitative notion of electrons in shells. Within these ab initio... LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S ... |
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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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| 11 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
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Summary: and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-L-Ala-NH2, J. Mol... . 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., ... |
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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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| 12 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
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Summary: potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 13 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
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Summary: complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be less accurate than ... |
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Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
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Collection: Physics ; Materials Science |
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| 14 | Zentrum fr Rechnergesttzte Forschungsmethoden in den | ||
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Summary: .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;... physics/chemistry, electronic structure methods and/or molecular dynamics are desirable, but not required |
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Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz |
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Collection: Mathematics |
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| 15 | A STUDY ON 4-(E)-AMINO-3-[(E)-4-NITROPHENYLAZO]-3-PENTEN-2-ONE AND OTHER RELATED AZOENAMINONES IN CRYSTALLINE STATE | ||
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Summary: , Goiânia GO, 74001-970, Brazil Palavras-Chaves: ab initio, molecular and crystal structure, chemometrics... -nitrophenylazo]-3-penten-2-one were studied by ab initio, structural chemometric methods. These compounds in free... state are planar heteroaromatic systems where tautomerism is coupled with intrinsic ... |
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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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| 16 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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Summary: EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... are immediately possible. The orbitals play a second role in ab ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 17 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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Summary: New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 18 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: reaction with ab initio electronic structure methods in a Monte Carlo simulation to obtain accurate values... Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 19 | Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins | ||
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Summary: * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... relative to ab initio energy differences between ... |
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Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
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Collection: Biotechnology ; Biology and Medicine |
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| 20 | 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: Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ... |
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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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| 21 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
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Summary: -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations Introduction... #12;Ab-Initio Calculations ab initio ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 22 | 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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| 23 | 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 ... |
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Source: Peterson, Kirk A. - Department of Chemistry, Washington State University |
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Collection: Chemistry |
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| 24 | Electronic Excitations in Carbon Nanostructures: Building-Block Approach | ||
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Summary: -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... -code: www.dp-code.org; V. Olevano, et al., unpublished. R. Hambach Building-Block Approach #12;Ab-Initio... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 25 | VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces | ||
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Summary: as important as a good-quality electronic structure calculation for determin- ing the PES. Since the ab initio... VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 26 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ... |
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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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| 27 | 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: electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... other reference method (ab initio, for example). This inspection showed that the prediction... -empirical methods with MMFF94, and the best models is the ab ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 28 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
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Summary: were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ... |
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Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
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Collection: Chemistry |
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| 29 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
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Summary: PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 30 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
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Summary: The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 31 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 32 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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Summary: ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 33 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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Summary: /energy calculation module is replaced by any of ab initio programs for the calculation of electronic Fig. 1. Typical... ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... initio total-energy calculations, ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 34 | 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 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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| 35 | Doorway mechanism for Dissociative Electron attachment | ||
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Summary: ;Doorway Step #2 Coupling with a valence state adiabatic diabatic Ab initio: Two states Balance... Doorway mechanism for Dissociative Electron attachment Thomas Sommerfeld Southeastern Louisiana... University Hammond, LA Hammond, LA #12;Doorway mechanism for Dissociative Electron attachment Outline |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 36 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 37 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
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Summary: in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ... |
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Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
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Collection: Chemistry |
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| 38 | Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009) | ||
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Summary: are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... was to direct the potential of the ab initio simulation codes developed in academia towards the necessities... arising from industrial research. Over the next decade, significant advances in ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 39 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: -lying electronic states. Only very recently reliable ab initio HeS potentials have become available.35 The purposes... Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated 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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| 40 | 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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| 41 | 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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| 42 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: of the Cl electron affinity was adopted.24 For ArCl , the deviations of T00 calculated with ab initio poten... and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 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: Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 44 | 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... , charge distribution, and electron correlations in metallic alloys V. ... |
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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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| 45 | Complementary approaches to the ab initio calculation of melting properties | ||
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Summary: Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate the ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 46 | 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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| 47 | ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois | ||
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Summary: and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential |
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Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 48 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio... to be acces sible experimentally. A new set of 23 703 ab initio energies was computed, for HeH 2 geometries... HeH 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 49 | 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 of Astronomy, and Stew |
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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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| 50 | 246 List Of Abbreviations List Of Abbreviations | ||
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Summary: 246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... -Configurational Self-Consistent Field ME Many-Electron MP2 Second-Order ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 51 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... demonstrate that ab initio methods are powerful for understanding the fundamental physics of 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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| 52 | Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, | ||
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Summary: IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 53 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
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Summary: mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... molecule interaction energies by using fully quantum ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 54 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 55 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
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Summary: range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... to extended {311} defects is derived from the ab ... |
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Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 56 | COMBINATION OF PHYSICAL-ORGANIC AND THEORETICAL METHODS IN ELECTRONIC STRUCTURE ANALYSIS. OPPOSING | ||
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Summary: of substituted benzenediazonium ions with ab initio methods (up to QCISD(T)//MP2). The results are consistent... COMBINATION OF PHYSICAL-ORGANIC AND THEORETICAL METHODS IN ELECTRONIC STRUCTURE ANALYSIS. OPPOSING... on electronic structure. The interpretation of the physical-organic data often is difficult and ... |
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Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia |
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Collection: Chemistry |
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| 57 | Introductory Training on Theoretical Spectroscopy | ||
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Summary: is to provide attendees with both the theoretical foundations and the knowledge about ab initio calculations... An ETSF training project: experience of an undergraduate student 10h00 - 10h10 Introduction to ab initio... concerning valence electron spectroscopy - present the two most ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 58 | Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods | ||
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Summary: Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... -art ... |
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Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University |
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Collection: Physics |
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| 59 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
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Summary: detail here. Electronic structure and ab initio dy- namics methods can help us construct empirical PESs... , 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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| 60 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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Summary: Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 61 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... , sample these functions at discrete locations as if we were doing ab initio electronic structure... modified the analytic PES of Koizumi et al.7 which is a fit ... |
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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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| 62 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... , sample these functions at discrete locations as if we were doing ab initio electronic structure... modified the analytic PES of Koizumi et al.7 which is a fit ... |
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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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| 63 | List of publications (status: principal scientist1 | ||
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Summary: . Vorlaufer Ab initio optical properties of tribological/engineering surfaces Tribol. Lett. 39, 39 (2010). 3... . Szunyogh, and P. Weinberger Abinitio magnetooptical properties of bcc Ni/Ni(100) Phys. Rev. B 77, 064420... (2007). 2. A. Vernes Ab initio magnetooptical Kerr spectra for ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 64 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: for extensive sampling over the electronic Brillouin zone in the ab initio calculations makes it difficult... of hexagonalclosepacked iron are calcu lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ... |
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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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| 65 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 66 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 67 | 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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| 68 | Reply to Comment on: Study of Cc and C6 with threshold photodetachment spectroscopy and autodetachment spectroscopy | ||
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Summary: is discussed at length in our paper. It is based on (i) the electron affinity, which agrees with the ab initio... of an ab initio calculation of the vibrational frequencies of Cg. Their cal- culated frequencies... with the ab initio value of ... |
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Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 69 | 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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| 70 | Covalent Bonding in Ammonia from Several Perspectives Frank Rioux | ||
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Summary: provided by ab initio quantum mechanics do not directly support the concept of the localized electron pair... . John's Unviersity Chemists use a variety of models to describe the electronic structure of molecules... of the chemistry curriculum, is the localized electron pair model ... |
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Source: Rioux, Frank - Department of Chemistry, College of Saint Benedict, Saint John's University |
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|
Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 71 | Dec 2, 3, 4, 2009 Theory days | ||
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Summary: /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... from Ab Initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations 11:00 - 11... :00 : E. Dumont (ENS, Lyon) What can hybrid methods tell us about ... |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 72 | Dec 2, 3, 4, 2009 Theory days | ||
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Summary: /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab Initio and hybrid quantum mechanics... methods tell us about electron attachment to biomolecules? ... |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 73 | The Reaction Path in Chemistry: Current Approaches and Perspectives | ||
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Summary: concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen... and tunnelling with electronic structure theory (`direct ... |
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Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
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Collection: Mathematics |
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| 74 | AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES | ||
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Summary: AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES M. SUGIHARA1 , H. MEYER2 , P... , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... . The behavior of trimethine, [C7H15N2]+, in water has also been simulated. 1 Introduction The ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 75 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 76 | 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: -6501. 27. Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; Ab initio electronic structure calculations... . B.; Newcomb, M.; Ab Initio Molecular Orbital Calculations of Electronic Effects on the Kinetics... .; Wolfe, S.; Mislow, K.; Ab ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 77 | Qualitative Orbital Picture and Semi-Empirical Methods F Some of the material contained in the early parts of this Appendix appears, in | ||
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Summary: 's electronic correlations) to determine the parameters had accomplished. Alternatively, if results of ab initio... they employ #12;experimental data (MINDO, MNDO, CNDO/S) or results of ab initio one-electron calculations... of ab ... |
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|
Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 78 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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Summary: performed using Vienna ab initio simulation package (VASP). In VASP the electronic ground state is cal... .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the ... |
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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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| 79 | Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data | ||
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Summary: Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 Abstract It is shown how ab initio... with ab initio values for the impurity molar volumes in the ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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|
Collection: Geosciences ; Materials Science ; Physics |
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| 80 | 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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| 81 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
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Summary: since the HF/3-21G level of ab initio calculation employs a small basis size and include no electron... , No. 1 (2004) 4349 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction ... |
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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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| 82 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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Summary: using ab initio dynamics. Obviously, the implications of these studies cannot be over-stated. 3. nano-electronics... and S. S. Iyengar, "A Multi-Stage Ab-initio Quantum Wavepacket Dynamics Formalism for Electronic... dynamics. Such approaches that use the Schrödinger equation in their ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 83 | A DFT nanostructure calculation Lin-Wang Wang | ||
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Summary: initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... processors/times (for one typical project): (1) VASP: 2000 processors, 100 hours for ab initio MD (2) Petot... atomic structure and ligand passivation (2) ... |
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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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| 84 | Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry | ||
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Summary: ., "Ab initio molecular dynamics for molecules with variable numbers of electrons", Phys. Rev. Lett., 88... Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., "Ab initio Molecular Dynamics with Quantum... , 213002 (2002). F. Most Recent Invited Talks (2007-2008) 1) SimBioMa ... |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 85 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
|
Summary: is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to compute ab initio, using only the charge... of the approach on materials and chemical engineering. Several ... |
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|
Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 86 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
|
Summary: coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ... |
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|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 87 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
|
Summary: the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab initio method, which is derived from the Born-Oppenheimer approximation, is pre- cise... to be evaluated and is suited for large systems. It is faster than the ... |
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|
Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
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|
Collection: Computer Technologies and Information Sciences |
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| 88 | Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function | ||
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Summary: Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ... |
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|
Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 89 | One-Electron Electron-Molecule Potentials Consistent with ab Initio Mller-Plesset Jack Simons* | ||
|
Summary: One-Electron Electron-Molecule Potentials Consistent with ab Initio Møller-Plesset Theory Jack... of ab initio description can be accurately described by a one-electron potential governing the excess... . Goal of this Work. The main goal of this ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 90 | Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations | ||
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Summary: . The solid circles are from ab initio calculations. FIG. 2. a The electronic density of state of Al50Ga50N... Band gap engineering in amorphous AlxGa1ÀxN: Experiment and ab initio calculations Hong Chen... 3.27 eV a-GaN to 5.95 eV a-AlN have been synthesized. Ab ... |
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|
Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 91 | Protein Structure Analysis Iosif Vaisman | ||
|
Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
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|
Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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|
Collection: Biotechnology |
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| 92 | Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme | ||
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Summary: ugel, and P. Entel, Electronic properties of tin on silicon: An ab initio moleculardynamics study... , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... gezeigt sind. Fur diesen Primarkomplex bestehend aus Chromophor und Aminosauren ... |
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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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| 93 | Prof. Dr. P. Entel Theoretische Tieftemperaturphysik Projekt: Molekulardynamik-Simulation mikroskopisch heterogener Systeme | ||
|
Summary: ¨ugel, and P. Entel, Electronic properties of tin on silicon: An ab initio molecular-dynamics study... , 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 ... |
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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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| 94 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
|
Summary: general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 95 | Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules | ||
|
Summary: to occur for benzene above 1.25 V/Å using the ab initio potential. This field for barrier suppression... -range potential with ab initio elec- trostatic potential energy surfaces. The Keldysh adiabaticity parameter can... and molecular electrostatic potential energy surfaces was performed using ... |
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|
Source: Levis, Robert J. - Department of Chemistry, Temple University |
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Collection: Chemistry |
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| 96 | Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra | ||
|
Summary: in recent years both in ab initio calculations and in the interpretation of various x-ray and electron... Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra J. J. Rehr... of the spectra in terms of geometrical, electronic and vibrational properties of a ... |
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|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 97 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
|
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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| 98 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
|
Summary: for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab initio level.3034 While these previous quantum mechanical studies... multiple adsorbates, require large scale simulations beyond the limitations of purely ... |
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|
Source: Batista, Victor S.- Department of Chemistry, Yale University |
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Collection: Chemistry |
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| 99 | Electron detachment energies in high-symmetry alkali halide solvated-electron anions | ||
|
Summary: the model's predicted VDEs and the ab initio calculated electron binding energies is less than 4... .26 III. RESULTS A. Ab initio geometries and electron binding energies of the solvated electron... of these species to form an ... |
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|
Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 100 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
|
Summary: : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ... |
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|
Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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|
Collection: Fission and Nuclear Technologies ; Materials Science |
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