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Sample search results for: ab initio configuration

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1 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

Summary:  ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
2 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  the ab initio system. To do this, several statistically independent configurations from a long reference... at the melting point. The ab initio total energy, UAI , is obtained for each configuration, and from... Ab initio ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
3 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  the ab initio system. To do this, several statistically independent configurations from a long reference... at the melting point. The ab initio total energy, UAI , is obtained for each configuration, and from... Ab initio ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
4 Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10
 

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 ...

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
5 Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
 

Summary:  configurations for an ab initio-based Monte Carlo simulation. In this method, each trial configuration... in the ab initio simulation. The proposed configurations are then accepted or rejected in the ab ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
6 246 List Of Abbreviations List Of Abbreviations
 

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... Configuration Interaction CASPT2 Complete Active Space Second-Order Perturbation ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
7 Using a classical potential as an efficient importance function for sampling from an ab initio potential
 

Summary:  . Ab initio methods have been used exten- sively to calculate energies of different configurations... independent of the current state. In an ab initio MC simulation, drawing trial configurations from a classical... of the atoms were optimized using the calcu- lated ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
8 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

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 ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
9 Recent Developments in ab initio Thermodynamics
 

Summary:  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 initio methods have been used to calculate the melting... Chem 77: 871­879, 2000 Key words: ab initio; free ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
10 New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy
 

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 ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
11 Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2
 

Summary:  Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ab initio calculations. Including... . This is even more crucial for ab initio calculations ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
12 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
 

Summary:  configurations, and thus represents an ideal application of the ab initio TB method. 1211 #12;VOLUME 82, NUMBER 6... 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 ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
13 International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482
 

Summary:  ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
14 Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1
 

Summary:  configurations for I5 that have not been considered previously. Note that ab initio simula- tions appropriate... range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are ...

  

Source: Wilkins, John - Department of Physics, Ohio State University

 

Collection: Materials Science ; Physics

 
15 Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system
 

Summary:  to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... . As an alternative, a semiempirical surface1,2 is often constructed ...

  

Source: Kim, Myung Soo - School of Chemistry, Seoul National University

 

Collection: Chemistry

 
16 PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
 

Summary:  and liquid at a given pressure. The initial atomic configuration for ab initio MD simulation... PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
17 GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at
 

Summary:  configurations, and B and are adjusted once more to fit the ab initio energies of these configurations. The B... , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
18 Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
 

Summary:  configurations may behave somewhat differently. The good agreement between ab initio and classical depolarization... Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab ...

  

Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
19 Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2
 

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

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
20 EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998)
 

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 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science


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21 Supporting information for "A one-electron model for the aqueous electron that includes
 

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 ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

 
22 BMRB is a member of the wwPDB BMRB collaborates with
 

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 ...

  

Source: Liblit, Ben - Department of Computer Sciences, University of Wisconsin at Madison

 

Collection: Computer Technologies and Information Sciences

 
23 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

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 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
24 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

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 ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
25 THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA-TORY AND AB INITIO STUDY
 

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

  

Source: Ziurys, Lucy M. - Steward Observatory & Department of Chemistry and Biochemistry, University of Arizona

 

Collection: Physics ; Chemistry

 
26 Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka)
 

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'' ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
27 An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies
 

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 ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
28 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

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 ...

  

Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete

 

Collection: Chemistry

 
29 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio methods... . All ab-initio calculations in this work are carried out with VASP [5­7], using the Projector Augmented

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
30 An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies
 

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 ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
31 AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES
 

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 ...

  

Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group

 

Collection: Physics

 
32 University of Washington Department of Physics June 6 June 11
 

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 ...

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
33 Gilles Zerah Large scale parallel ab initio electronic structure
 

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 ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
34 Complementary approaches to the ab initio calculation of melting properties
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
35 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

Summary:  identified by an ab initio tool. RepeatMasker was configured to use WU-BLAST (blast... .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. ...

  

Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University

 

Collection: Environmental Sciences and Ecology

 
36 Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F.
 

Summary:  In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
37 Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters
 

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 ...

  

Source: Wang, Yayu - Department of Physics, Tsinghua University

 

Collection: Physics ; Materials Science

 
38 Dec 2, 3, 4, 2009 Theory days
 

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 - 16:00 : F. Gatti (Univ. Montpellier II, Montpellier) Quantum Dynamics with the ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
39 Dec 2, 3, 4, 2009 Theory days
 

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... , Montpellier) Quantum Dynamics with the Multi-Configuration ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
40 images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives
 

Summary:  Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science


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41 Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary:  , the thermal average ··· can be evaluated as a time average over configurations generated in the ab initio... IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
42 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
43 hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
44 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

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; ...

  

Source: Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences

 
45 hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface
 

Summary:  hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
46 Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University
 

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 ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
47 Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
48 Interatomic potential for silicon defects and disordered phases Joa~o F. Justo
 

Summary:  .84 Å), as given by our model and by SW, Tersoff, TB, and ab initio calculations. Configuration b... and ab initio re- sults. Although the SW model gives the correct reconstructed configuration... parameters in the functional form are obtained by fitting to a set of ...

  

Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Materials Science ; Mathematics ; Physics

 
49 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 ...

  

Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University

 

Collection: Biotechnology

 
50 Automating first-principles phase diagram calculations
 

Summary:  expansion construction MAPS Monte Carlo Simulations Emc2 (MIT Ab-initio Phase Stability Code) (Easy Monte... Carlo Code) Lattice geometry Ab-initio code parameters Ab-initio code Thermodynamic quantities Phase... states Array of processors MAPS Lattice geometry Ab-initio code parameters Alloy theory "Engine" ...

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science

 
51 Curriculum Vitae Elisa Liberatore
 

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 ...

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group

 

Collection: Physics

 
52 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  configurations. In computing the energy difference U vib \Gamma U ref for these configu­ rations, the ab initio... 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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
53 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 ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

 
54 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 ...

  

Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
55 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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
56 JULY/AUGUST 2003 31 C O M P U T A T I O N A L
 

Summary:  . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
57 Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling
 

Summary:  .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ...

  

Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla

 

Collection: Engineering

 
58 Relationships between bridging oxygen 17 O quadrupolar coupling
 

Summary:  fit curves of Eqs. 13 ­ 14 through the staggered configuration ab initio data. FIG. 4. Comparison... configuration ab initio data. 7277J. Chem. Phys., Vol. 108, No. 17, 1 May 1998 Vermillion, Florian... have performed ab ...

  

Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University

 

Collection: Chemistry ; Materials Science

 
59 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.
 

Summary:  .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
60 PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys
 

Summary:  Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio methods have long been recognized as a viable ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science


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61 Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth
 

Summary:  a configuration within which all the ab initio forces of the cluster were sufficiently small that the interatomic... the energies of the same 25 configurations that had been calcu­ lated ab initio ~see Sec. III A! and compared... Surface structure of MgO ''001...: ...

  

Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics

 
62 Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns
 

Summary:  Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three... Angeles, California, 90089-1661 ReceiVed June 1, 1995X The ab initio/IGLO/NMR method has been successfully... avoiding carbon-carbon connections. Introduction In this paper we ...

  

Source: Rizzo, Robert C. - Department of Applied Mathematics and Statistics, SUNY at Stony Brook

 

Collection: Chemistry ; Biology and Medicine

 
63 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom
 

Summary:  in the lNl' configurations, we have computed ab initio, by means of the MCHF method, the electronic hfs... , or between configurations [19]. 5. Conclusion. The ab initio MCHF evaluations essentially agree... 885 Ab initio ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
64 Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
 

Summary:  Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... to give an ab initio approach to treating chemical ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
65 Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry
 

Summary:  Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... ) q ) -C (CJC )-1 Cv (9) q ) -J-1 v q ) -C (CJC )-1 Cv (10) Parameterization from ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

 
66 Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b
 

Summary:  of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab initio compounds. The remainder of the paper progresses... as follows. Af- ter a discussion of the HT methodology and library, sys- tems without ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
67 Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function
 

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. ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
68 ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O +
 

Summary:  be useful to have a simple method of calibrating the ab­initio data to correspond more closely... , the predicted saddle­point geometries for HHX triatomics (X=halogen) were shown to be in good agreement with ab­initio... calculations [21]. The correlation thus helps rationalize ab­initio data and provides a means

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
69 920 The Journal of Physical Chemistry, Vol. 83, No. 8, 1979 Schor et al. 176th NationalMeeting of the American Chemical Society, Miami,
 

Summary:  Be +FH(vJ -BeF(v2)+H are summarized. The surface was obtained by an ab initio first-orderwave function CI... surface with similar characteristics. The ab initio surface was found to give rise to quite special... was observed. Introduction Recently we reported an ab ...

  

Source: Goddard Institute for Space Studies (NASA); Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry ; Environmental Sciences and Ecology ; Geosciences

 
70 Emission Spectroscopy of Dissociative Allyl Iodide and Allyl Alcohol Excited at 199.7 nm B. F. Parsons, D. E. Szpunar, and L. J. Butler*
 

Summary:  at 199.7 nm. Ab initio calculations at the configuration interaction with single excitation (CIS) level... . Electronic Structure Results. The ab initio calculations showed several electronic configurations contribute... previously, our ab ...

  

Source: Butler, Laurie J. - Department of Chemistry, University of Chicago

 

Collection: Chemistry

 
71 Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor
 

Summary:  from an ab initio (first order configuration interaction) calcula- tion. Distances are in atomic units... ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... computed ab initio. Be- cause ...

  

Source: Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry

 
72 hal-00170990,version1-11Sep2007 Undissociated screw dislocations in silicon: Calculations of core
 

Summary:  not depend on the kind of classical potential, for a given configuration. For C, the ab initio WHM is also... potentials, and especially for ab initio, the relaxed A core is wider than the initial elastic configuration... cases. Consequently, for relaxing ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
73 Rate constant for OH,,2 ... reaction
 

Summary:  Rate constant for OH,,2 ...+O,,3 P...\H,,2 S...+O2,,3 g - ... reaction on an improved ab initio... 2005 with additional high-level ab initio points for the long-range interaction potential in the O... was the most popular, because it incorporated both ab initio and ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
74 Rustam Z. Khaliullin University of Zrich
 

Summary:  #12;General approach Calculate accurate ab initio energies for a number of atomic configurations. Fit... using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
75 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method ­ p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
76 i#######i#### #########i#
 

Summary:  . Snapshots of configurations simulated in ab initio molecular dy­ namics for key positions of Na + ion... at the ice basal surface. #12; 8 ######## ###. 5. Snapshots of configurations simulated in ab initio... SURFACE: AB ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

 
77 i i 'i i WWW--i i http://www.icmp.lviv.ua/
 

Summary:  ­21E 7 . 4. Snapshots of configurations simulated in ab initio molecular dy- namics for key positions... of Na+ ion at the ice basal surface. #12;8 . 5. Snapshots of configurations simulated in ab initio... ' & $ % T.Bryk, I.Klevets SOLUTE IONS AT THE ICE ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

 
78 Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler
 

Summary:  from ab­initio data 5 configurations are contained in the interval (-1; 1], but not in any... in the reference configurations. #12; Potfit: e#ective potentials from ab­initio data 9 5.3. Number of atom types... Potfit: e#ective potentials from ab­initio data Peter Brommer and Franz ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
79 Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler
 

Summary:  in the reference configurations. #12;Potfit: effective potentials from ab-initio data 9 5.3. Number of atom types... Potfit: effective potentials from ab-initio data Peter Brommer and Franz G¨ahler Institut f... to #12;Potfit: effective potentials from ab-initio data 2 optimally reproduce a set of reference ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
80 Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332)
 

Summary:  Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... (GIXD), and (ii) computationally, by comparison with the results obtained from ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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81 MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum
 

Summary:  from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab Initio­Continuum Coupling A more... that are accessible in practice. Abbreviations used in this figure: AIMD, ab ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
82 hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations of threshold
 

Summary:  hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations... : threshold displacement energies, ab initio molecular dynamics, silicon carbide 1 #12;Particle irradiation... with molecular dynamics and classical empirical potentials. In fact, several reasons hinder ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
83 Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc
 

Summary:  experimental and ab initio data for diamond, graphite, and carbon chains in their equilibrium configurations... and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
84 Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara
 

Summary:  of efficient charge density mixing schemes. Thermal configurations and nuclear trajectories of ab initio MD... for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab ...

  

Source: Batista, Victor S.- Department of Chemistry, Yale University

 

Collection: Chemistry

 
85 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 1--5
 

Summary:  yet. Based on this proposal, Nozawa and Ishii [8, 9] have computed with ab­initio methods the energies... for large supercells. Ab­initio simulations can therefore not directly be used for analysing the order... provide nearly ab­initio precision, however. We show in this paper that su#ciently accurate potentials

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
86 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 15
 

Summary:  yet. Based on this proposal, Nozawa and Ishii [8,9] have computed with ab-initio methods the energies... for large supercells. Ab-initio simulations can therefore not directly be used for analysing the order... provide nearly ab-initio precision, however. We show in this paper that sufficiently accurate potentials

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
87 Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first
 

Summary:  .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... behaviour at core pressures, and ab initio estimates of the high ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
88 Dynamic simulations of X-ray scattering intensities, potential steps, and cyclic
 

Summary:  to experiment 2. Dynamic Monte Carlo * Thermally activated barrier hopping * Barriers estimated from vacuum ab-initio... - equilibrium CV Approximate phase diagram #12;#12;S(k) (a and b) and configuration (c). In equilibrium at µ... = +100meV #12;Dynamic Monte Carlo · Processes: 1. No Configuration Change 2. ...

  

Source: Rikvold, Per Arne - Department of Physics, Florida State University

 

Collection: Physics

 
89 E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler
 

Summary:  and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab­initio... E#ective potentials for quasicrystals from ab­initio data Peter Brommer # and Franz G... matching; quasicrystal; e#ective potential; molecular dynamics; ab initio 1 ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
90 Effective potentials for quasicrystals from ab-initio data Peter Brommer
 

Summary:  and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio... Effective potentials for quasicrystals from ab-initio data Peter Brommer and Franz G¨ahler Institut... matching; quasicrystal; effective potential; molecular dynamics; ab ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
91 An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution
 

Summary:  - dating the solvent configuration while the second focuses on the relatively slow ab initio calculation... configurations for an ab initio based Monte Carlo simulation. In the method, each trial con- figuration... and new trial configurations in ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
92 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  configurations as input values for the ab initio energy determination. It confirms the accuracy of the MD AIREBO... molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, ...

  

Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University

 

Collection: Chemistry ; Materials Science

 
93 DANIELE CHERMISI Tutor: Prof. Paolo Postorino
 

Summary:  lacking · Optical spectroscopy and diamond anvil cell (DAC) · Ab-initio technique applied to high pressure... of the charge trasfer precurring the IMT. #12;DANIELE CHERMISI Iodio liquido: ab-initio molecular dynamics... of temperature and pressure ·ab-initio molecular dynamics on liquid iodine @ CASPUR in collaboration with L

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group

 

Collection: Physics

 
94 Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY --PROGRESS AND
 

Summary:  Vol. 42 (2011) ACTA PHYSICA POLONICA B No 3­4 AB INITIO NUCLEAR THEORY -- PROGRESS AND PROSPECTS... of these ab initio no core methods are their flexibility for choosing (1) the Hamiltonian; (2) the method... of these approaches. #12;Ab Initio Nuclear Theory -- ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
95 A DFT nanostructure calculation Lin-Wang Wang
 

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... calculations (5) Coherent+incoherent carrier ...

  

Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory

 

Collection: Materials Science

 
96 Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations
 

Summary:  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 initio molecular dynamics calculations... of the substrate. The properties of amorphous GaN have been calculated using ab ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
97 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401
 

Summary:  be based on empirical potential models, which can be fitted to ab initio or experimental data. While many... predictions with ab initio data. 2. The MEAM model for gold and silicon 2.1. The functional form The MEAM... to these values, after adjusting for the known differences between ab ...

  

Source: Cai, Wei - Department of Mechanical Engineering, Stanford University

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
98 Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model
 

Summary:  Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
99 List of publications L. Hozoi, C. Presura, C. de Graaf, and R. Broer, Phys. Rev. B 67, 035117 (2003),
 

Summary:  , and R. Broer, Phys. Rev. B 64, 165104 (2001), X-ray spec- troscopy at the Mn K-edge in LaMnO3: an ab... initio study. L. Hozoi, A. H. de Vries, C. de Graaf, P. S. Bagus, and R. Broer, to be submitted, Ni 3s... hole states in NiO by Non-Orthogonal Configuration Interaction. A. H. de Vries, L. Hozoi, and R. Broer

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
100 Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1
 

Summary:  results support the conventional fourfold coordinated water, as obtained from ab initio molecular... of the inclusion of proton quantum effects in ab initio simulations remains to be established. Therefore... of liquid water. Whereas the latter is supported by recent MD simulations with an ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science


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