| Sample search results for: ab initio potential-energy |
| 1 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: 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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| 2 | 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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| 3 | Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub | ||
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Summary: of Ðtting a global potential energy surface from the ab initio data. In the present paper, a numerical test... , there is a lack of ab initio calculations to generate many potential energy points (ab ... |
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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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| 4 | Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces | ||
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Summary: Extracting functional dependence from sparse data and dimensionality reduction for potential energy... Abstract We address the problem of the reconstruction of a continuous potential energy surface (PES) from... sparse ab initio data. PES govern reaction dynamics, and ... |
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Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester |
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Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences |
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| 5 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: the potential energy and forces are more appropriate. Unfor- tunately ab initio calculations are computationally... times faster to calculate than the ab initio potential energy of a single con- figuration, only 20... between ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 6 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
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Summary: generator of ab initio data to give potential energies on a pre-selected numerical grid in Jacobi... to the benchmark H qOH reaction. We2 used the WDSE-PES as a pseudo ab initio program to generate potential energies... to ... |
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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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| 7 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
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Summary: to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... Construction of an accurate potential energy surface by interpolation for quantum dynamics studies... potential ... |
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Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
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Collection: Chemistry |
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| 8 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
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Summary: -functional study of the equilibrium geometry and Si-O-Si potential energy curve of disiloxane, Chem. Phys. Lett... . 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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| 9 | 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... ) Determine the transition state when the reaction is barrierless on the electronic- only potential energy... entropy, Srxn o , from the ab initio calculations 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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| 10 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
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Summary: points on the anion potential energy surface. Ab initio geometries are from B3LYP/6-31(1+,3+)G*. 3 #12... stationary points on the anion potential energy surface. Ab initio geometries are from B3LYP/6-31(1+,3+)G*. 5... . ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 11 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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Summary: 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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| 12 | The Reaction Path in Chemistry: Current Approaches and Perspectives | ||
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Summary: . Second-order methods for the optimization of molecular potential energy surfaces; T. Helgaker et al... - calculations of potential energy surfaces and reaction paths; G. Seifert, K. Krüger. Using the reaction path... concept to obtain rate constants from ab initio ... |
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Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
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Collection: Mathematics |
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| 13 | 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: representation of the ab initio potential energy surface to within 0.1 eV accuracy compared to the ab initio... energy surfaces (PES) describing re- actions at surfaces in great detail by ab initio methods ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 14 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
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Summary: , it is required to compute the potential energy of thousands of conformations using an ab initio method. Thousands... Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot LORIA Universit´e Henri... with it. 1 Introduction Computing 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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| 15 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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Summary: ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... to search for minimum-energy dynamic pathways on the potential-energy surface of an atomic system... the capabil- ity of this action-derived ab initio molecular dynamics (MD). ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 16 | 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: theoretical study, including the evaluation of the ab initio potential energy sur- face and the solution... Molecular ab initio energies, gradients, and Hes- sians have been used to probe the potential energy surface... Volume ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 17 | Improving the Quality of HCN/HNC and H13CN Data. | ||
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Summary: , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 18 | 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... the dynamics change by modifying 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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| 19 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: similar to that obtained from minimizing the ab initio potential energy, shown in Fig. 1. Model II... Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 20 | 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 ... |
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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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| 21 | A HCN and HNC Linelist for Astronomy. | ||
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Summary: the upon Bowman's surface by:- Calculating a new set of 243 highly accurate ab initio potential energy... point for calculating an extensive ab initio HCN/HNC rotational-vibrational line list and hence a new... atmospheres with Teff < 3000K. See fig.1. Jørgensen ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 22 | 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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| 23 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: initio molecular dynamics include meth- ods that use an analytic potential energy function fit to ab... that determine the relevant potential energy surface (PES) fea- tures through ab initio calculations, which... a ... |
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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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| 24 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis... to two 1-D test cases: a Morse oscillator and a 1-D ... |
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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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| 25 | 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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| 26 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis... to two 1-D test cases: a Morse oscillator and a 1-D ... |
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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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| 27 | 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... dynamics --- cf. available ab initio potential energy surfaces for H 3 (molecule plus openshell atom) 1... . Phys., in press; ... |
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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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| 28 | 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... . available ab initio potential energy surfaces for H3 (molecule plus open-shell atom)15 or H4 (two molecules... . Phys., in ... |
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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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| 29 | List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands. | ||
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Summary: .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -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 ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 30 | Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules | ||
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Summary: -range potential with ab initio elec- trostatic potential energy surfaces. The Keldysh adiabaticity parameter can... and molecular electrostatic potential energy surfaces was performed using ab initio methods. Geometry... to ... |
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Source: Levis, Robert J. - Department of Chemistry, Temple University |
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Collection: Chemistry |
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| 31 | Jointlypublishedby ElsevierScienceB.V., Amsterdam | ||
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Summary: ) on the potential energy surface (PES). This book discusses the mathematical and physical background of the RP... . #12;41g BOOK REVIEW Analysis of potential energy surfaces, the definitionand calculation of reaction... deal with the calculation of potential energy ... |
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Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
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Collection: Mathematics |
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| 32 | 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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| 33 | REGULAR ARTICLE Quantitative vibronic coupling calculations | ||
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Summary: , but there is a way to ``improve'' this procedure, at least insofar as the fidelity with which the ab initio potential... initio calculations suggest that the lowest point on the adibatic potential energy surface corresponds... ), the model Hamiltonian is constructed ... |
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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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| 34 | Theoretical Sensitivity of the C(3 S) Rate Constant: The | ||
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Summary: theory (MPCT) based on a full ab initio potential energy surface fitted with q1 2, 5 kernels... /product channel is computed as the average of the ab initio potential energy surface over the Jacobi angle... is approximated ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 35 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
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Summary: that the potential energy surface produced by the polarizable model in hand is significantly closer to the ab initio... is superior to that of standard OPLS-AA, and it appears that the ab initio potential energy surface is ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University |
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Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics |
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| 36 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 37 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
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Summary: atoms) is of great importance for quantum chemistry. Available ab initio potential energy surfaces for H... An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh #3... (October 5, 2001: J. Chem. Phys., in press) Abstract The ... |
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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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| 38 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 39 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 40 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
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Summary: Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis... -degree interpolated moving least- squares (IMLS) methods are applied to a six-dimensional potential energy surface... of less than 1 kcal/mol with ~1350 ab initio points. 1 ... |
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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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| 41 | 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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| 42 | An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band | ||
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Summary: initio computation of the relevant potential energy surfaces and exact quantum scattering calculations... . The effective valence shell Hamiltonian (H ab initio many-body perturbation technique is used to calculate... are performed, one in which the ground state is represented by a cubic ... |
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Source: Butler, Laurie J. - Department of Chemistry, University of Chicago |
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Collection: Chemistry |
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| 43 | A New Semiempirical Approach to Study Ground and Excited States of Metal Complexes in Biological Systems | ||
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Summary: in the ground singlet, triplet, or quintet state. Hence we obtained nine ab initio potential energy curves... between quintet states as predicted by our DIM- Figure 2. (a), (b), and (c) display ab initio potential... ground and excited many-body ... |
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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 | 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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| 45 | 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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| 46 | MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223 227 Ab initio molecular treatment of electron capture processes in the | ||
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Summary: MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223± 227 Ab initio molecular treatment of electron capture... -69622 Villeurbanne Cedex, France (Received 8 October 1996; revised version accepted 11 December 1996) Ab initio... potential energy curves and coupling matrix ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 47 | Volume 197, number 43 CHEMICAL PHYSICS LETTERS 18 September 1992 Vibrational excitation of H2 and HCl | ||
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Summary: calculations the nuclear potential energy curve for the neutral H2 molecule was taken from the ab initio work... the potential energy curves for a general mol- ecule AB and the corresponding resonant anion state AB- by ... |
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Source: Wadehra, Jogindra M. - Department of Physics and Astronomy, Wayne State University |
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Collection: Physics |
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| 48 | 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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| 49 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
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Summary: , No. 1 (2004) 4349 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full 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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| 50 | Analytic three-dimensional `MLR' potential energy surface for CO2He, and its predicted microwave and infrared spectraw | ||
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Summary: ) available: Tables A-1 to A-7; an ASCII listing of the ab initio points defining the 3D potential energy... was used to con- struct recent ab initio 3D potential energy functions for CO2H2 and N2OH2... function Our ... |
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Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo |
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Collection: Chemistry |
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| 51 | Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | ||
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Summary: curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ... |
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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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| 52 | Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor | ||
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Summary: ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... energy surfaces which have been verified by ab initio calculations. 16 Finally, the results of quantum J... potential ... |
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Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry |
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| 53 | Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, | ||
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Summary: potential energy U0 is given by U0 1 2 i j ri rj . 5 If the reference system is to behave like the ab initio... IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct 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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| 54 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 55 | Rate constant for OH,,2 ... reaction | ||
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Summary: is organized as fol- lows. Section II gives a brief outline of the ab initio calcu- lation of the potential... Rate constant for OH,,2 ...+O,,3 P...\H,,2 S...+O2,,3 g - ... reaction on an improved ab initio... potential energy surface and ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 56 | Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio | ||
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Summary: Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio Potential Energy... of the potential energy surface have been evaluated by semiem- pirical or ab initio methods. For instance, the HCO... ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 57 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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Summary: energy surface for model I has a geometry which is very similar to that obtained from minimizing the ab-initio... Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the 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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| 58 | A Mechanistic Approach to Bond Formation in H2 Frank Rioux | ||
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Summary: kinetic and potential energy. These ab initio results are supported by a more empirical approach based... increases, potential energy decreases, and total energy decreases. From this perspective it appears... that potential ... |
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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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| 59 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: are the zero-temperature ab initio and pair-potential energies of the hcp lattice. Defining Uth Uth Uth 0... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 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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| 60 | COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application | ||
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Summary: /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... force ab initio calcula- tions using ... |
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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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| 61 | Negative ion photoelectron spectroscopy of OH Rebecca L. Schwartz, Gustavo E. Davico, Joseph B. Kim, and W. Carl Linebergera) | ||
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Summary: ,2 and the deuterated analogs exhibit two broad peaks. Ab initio calculations of the anion and neutral potential-energy... are results of ab initio calculations performed on both the anion and neutral potential-energy surfaces... , see ... |
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Source: Lineberger, W. Carl - JILA & Department of Chemistry and Biochemistry, University of Colorado at Boulder |
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Collection: Chemistry |
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| 62 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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Summary: expression for the potential energy surface, whose parameters are fit to data obtained from ab initio calcula... from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of ... |
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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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| 63 | ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O + | ||
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Summary: be useful to have a simple method of calibrating the abinitio data to correspond more closely... along the reaction paths on collinear A+BC potential energy surfaces [16--20]. For example... , the predicted saddlepoint geometries for HHX triatomics (X=halogen) were shown to be in good agreement with ... |
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Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 64 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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Summary: into X: DF ¼ 1 0 dlhUAX UAil ...16 where UA is the ab initio potential energy function for the pure... al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to 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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| 65 | Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended | ||
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Summary: February 25, 2003 In ab initio molecular dynamics, whenever information about the potential energy surface... Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular... advances for both ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 66 | Competition between C-C and C-H Insertion in Prototype Transition Metal-Hydrocarbon Reactions | ||
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Summary: energy barriers for insertion.6-8 To understand these effects more quantitatively, ab initio and density... the determination of potential energy barrier heights (activation energies) for reactions of transition metal... of the nature of the potential ... |
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Source: Davis, H. Floyd - Department of Chemistry and Chemical Biology, Cornell University |
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Collection: Chemistry |
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| 67 | Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra | ||
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Summary: observables described in the accompanying paper , the best ab initio and semiempirical potential energy... with experimental and ab initio results. VIII. RELIABILITY OF THE FITTED INTERMOLECULAR POTENTIAL ENERGY SURFACE... 1 ... |
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Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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Collection: Chemistry |
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| 68 | Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 | ||
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Summary: Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 and Dario Alfe`1,2 1... , with thermal averages calculated using ab initio molecular dynamics. The resulting melting curve is in good... - ture of 955 K. The first fully ab initio determination of ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Physics |
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| 69 | Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O+ + NH3 f NH4 | ||
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Summary: potential energy surfaces have been developed.11-15 Our ab initio approach uses first and second derivatives... . 100, No. 38, 1996 15391 #12;potential energy of the complex was made where Epot 0 (AB... remain unchanged. ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 70 | Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid: an Ab Initio Electronic Structure Investigation | ||
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Summary: interaction spanning eight frontier orbitals (PECI ) 8). The ab initio potential energy profile... Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid: an Ab Initio Electronic... in salicylic acid have been studied by ab ... |
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Source: Chowdhury, Arindam - Department of Chemistry, Indian Institute of Technology Bombay |
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Collection: Chemistry |
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| 71 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,, | ||
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Summary: surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab initio interaction energies and geometries of complexes... . A detailed analysis of the relationship between the alanine dipeptide ... |
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Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University |
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Collection: Chemistry ; Computer Technologies and Information Sciences |
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| 72 | Vibrationrotationtunneling dynamics calculations for the four-dimensional (HCl)2 system: A test of approximate models | ||
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Summary: for both the ab initio and the experimental ES1 potential energy surfaces. III. DESCRIPTION OF APPROXIMATE... for selected vibrational levels of HCl 2 using ab initio Ref. 13 . potential energies in cm 1 . A. Vibrational... ) ... |
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Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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Collection: Chemistry |
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| 73 | Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC | ||
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Summary: . © 2002 Elsevier Science B.V. All rights reserved. Keywords: Ab initio methods; Potential energy surface... 5. 2. The potential energy and dipole surfaces Our ongoing project of the calculation of an ab... Spectrochimica Acta Part A 58 (2002) ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 74 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 75 | Ca+HF: The anatomy of a chemical insertion reaction R. L. Jaffe | ||
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Summary: three distinct elements: (a) generation ofan accurate ab initio potential energy surface for the ground... calculations for Ca + HF collisions using the fitted potential surface. Ab initio potential energy calculations... . ... |
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Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry |
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| 76 | Molecular simulation of the vaporliquid coexistence of mercury Gabriele Raabe | ||
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Summary: -body... potentials Schwerdtfeger et al.22 S recently published an ab initio potential energy curve calculated... initio studies of the potential energy curve of the mercury dimer have been published.1923 The determi... ... |
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Source: Swinburne University of Technology, Centre for Molecular Simulation |
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Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry |
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| 77 | Molecular Caps for Full Quantum Mechanical Computation of PeptideWater Interaction Energy | ||
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Summary: -dimensional potential energy curves are generated for a number of peptidewater interaction pathways. Our study shows... in biological molecules like proteins or polypeptides, standard ab initio meth- ods13 that include entire... that the MFCC approach is capable of giving excellent ... |
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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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| 78 | Ab initio potential energy surfaces for the study of rotationally inelastic CHX2 | ||
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Summary: Ab initio potential energy surfaces for the study of rotationally inelastic CHðX2 PÞ þ Hð2 SÞ... the informa- tions provided by ab initio potential energy surfaces (PESs). With notable exceptions, most... attention on ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 79 | Rustam Z. Khaliullin University of Zrich | ||
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Summary: using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ... |
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Source: Swiss Center for Scientific Computing |
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Collection: Computer Technologies and Information Sciences |
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| 80 | Dynamics of the O( ) + HCl reaction on the | ||
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Summary: Dynamics of the O( ) + HCl reaction on the electronic state: A new ab initio potential energy... of this work. 2 Calculations 2.1 Ab initio energies and the scaling procedure The potential energy surface... ... |
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Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University |
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Collection: Chemistry |
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| 81 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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Summary: to the ab initio potential energy surface, and the 2 direction for that conformer received an additional... Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 82 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 83 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
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Summary: agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... potential models and advanced ab initio calculations. ... |
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Source: Wang, Yayu - Department of Physics, Tsinghua University |
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Collection: Physics ; Materials Science |
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| 84 | J. Phys. Chem. 1990, 94, 3995-4000 Ab Initio Study of Stretch-Bend Coupling in HOOH | ||
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Summary: out the most extensive ab initio calcu- lations on the ground-state potential energy surface... with ab initio calculations yields global potential energy functions which describe both the low- and high... J. Phys. Chem. 1990, ... |
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Source: Ezra, Gregory S.- Department of Chemistry and Chemical Biology, Cornell University |
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Collection: Chemistry |
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| 85 | Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc | ||
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Summary: of the potential energy landscape. It is now well established from simulations that beyond a certain value... and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ab ... |
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Source: North Carolina Center for Nanoscale Materials (NCCNM) |
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Collection: Materials Science |
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| 86 | Top Downloaded Articles in 2010 | ||
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Summary: the stability of disulfide bridges in proteins: a torsional potential energy surface for diethyl disulfide N. L... structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab... initio Hartree Fock calculations N. Sundaraganesan, G. Elango, C. Meganathan, B. ... |
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Source: Grant, James D.E. - Fakultät für Mathematik, Universität Wien |
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Collection: Mathematics |
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| 87 | Nitrosative deamination of adenine causes DNA damage Brian Hodgen, Sundeep Rayat and Rainer Glaser* | ||
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Summary: the results of high level ab initio molecular orbital study conducted at the MP2(full) level of theory... that hyperconjugation in the cyclic cation leads to a nitrile group and a dative bond. While searching the potential... energy surface of this cation we unexpectedly found that a pyrimidine ring-opened ... |
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Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia |
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Collection: Chemistry |
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| 88 | Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling | ||
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Summary: The standard approach to ab initio simulations of activated chemical processes is based on the harmonic... such as the Blue-Moon ensemble technique in combination with constrained ab initio molecular dynamics simulations... treated as a correction to reaction barriers derived from static ... |
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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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| 89 | 920 The Journal of Physical Chemistry, Vol. 83, No. 8, 1979 Schor et al. 176th NationalMeeting of the American Chemical Society, Miami, | ||
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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 ... |
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Source: Goddard Institute for Space Studies (NASA); Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry ; Environmental Sciences and Ecology ; Geosciences |
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| 90 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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Summary: to develop models to describe the inter- atomic potential energy for large systems, and these models, being... dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 91 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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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 ... |
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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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| 92 | Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane | ||
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Summary: Several ab initio relaxed potential energy surface scans were performed on DME, at the MP2/631G0 þþ (d... -TTX AI-TGX FF-TXT FF-TTX FF-TGX Figure 2. Ab initio relaxed potential energy surface scans of DME... Developing a ... |
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Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
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Collection: Chemistry |
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| 93 | i#######i#### #########i# | ||
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Summary: SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP--08--21E ###I# #12; ###: 538.971; 539.21; 544.272 PACS... # ########### ####### #### ### ########### i### # ########### ###. Solute ions at the ice basal surface: Ab initio molecular dynam ics study T... of ice is studied by ab ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 94 | i i 'i i WWW--i i http://www.icmp.lviv.ua/ | ||
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Summary: ' & $ % T.Bryk, I.Klevets SOLUTE IONS AT THE ICE BASAL SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP08... Cl- i - i i i . Solute ions at the ice basal surface: Ab initio molecular dynam- ics study... surface of ice is studied by ab initio ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 95 | JOURNAL DE PHYSIQUE IV ColloqueC7,supplCment au Journal de Physique In, Vol. 1,dhembre 1991 | ||
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Summary: became possible for light molecules such as Li2, and high quality ab initio potential energy curves have... transform spectra are reviewed, and spectroscopicconstants arecomparedwith ab initio predictions... and AJ .From high resolution spectra of (1) 3 ~ i+ a 'Xi, ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 96 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
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Summary: Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... 1829~97!006243# I. INTRODUCTION MgO is an ionic crystal with the NaCl structure. There exist a number of ab initio... theoretical work, using both firstprinciples and shellmodel approaches. We con ducted ... |
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Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University |
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Collection: Physics |
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| 97 | PROOF COPY 512137JCP Reaction mechanism and isotope effects derived from centroid transition | ||
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Summary: ) , and U(r1 ,...,rN) is the potential energy calculated either by ab initio methods or by a molecular... nuclei. Using an empirical valence bond method to construct the potential energy surface, it is found... potential of mean force used to describe the proton ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 98 | Theoretical method for full ab initio calculation of DNARNAligand interaction energy | ||
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Summary: . Computed one-dimensional potential energy curve for dCGT/water interaction energy at two levels of ab... Theoretical method for full ab initio calculation of DNAÕRNAligand interaction energy Xi H. Chen... from the full system ab initio ... |
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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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| 99 | Iron at Earth's core conditions from first principles calculations Dario Alf`e | ||
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Summary: London, Gower Street, London, WC1E 6BT, U.K June 4, 2010 Abstract Ab initio techniques, mainly based... cases as complementary to experiments. Here I will describe some applications of ab-initio techniques... , and I will describe how using the molecular dynamics technique, coupled with ab-initio calculations |
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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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| 100 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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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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