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Sample search results for: ab initio potential-energy

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1 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

 
2 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

 
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
 

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 ...

  

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

 

Collection: Chemistry

 
4 Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces
 

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 ...

  

Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester

 

Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences

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

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 ...

  

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

 

Collection: Chemistry

 
6 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

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 ...

  

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

 

Collection: Chemistry

 
7 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... Construction of an accurate potential energy surface by interpolation for quantum dynamics studies... potential ...

  

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

 

Collection: Chemistry

 
8 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

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., ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
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
 

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 ...

  

Source: Peterson, Kirk A. - Department of Chemistry, Washington State University

 

Collection: Chemistry

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

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... . ...

  

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

 

Collection: Chemistry

 
11 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

 
12 The Reaction Path in Chemistry: Current Approaches and Perspectives
 

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 ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

 
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
 

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 ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
14 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

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 ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences

 
15 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... 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). ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

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

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 ...

  

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

 

Collection: Physics ; Chemistry

 
17 Improving the Quality of HCN/HNC and H13CN Data.
 

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 ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
18 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... the dynamics change by modifying the ...

  

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

 

Collection: Chemistry

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

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 ...

  

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

 

Collection: Chemistry

 
20 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 ...

  

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

 

Collection: Physics ; Chemistry


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21 A HCN and HNC Linelist for Astronomy.
 

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 ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
22 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

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 ...

  

Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biotechnology ; Biology and Medicine

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

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 ...

  

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

 

Collection: Chemistry ; Materials Science

 
24 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

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 ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
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)
 

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

 
26 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

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 ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
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... dynamics --- cf. available ab initio potential energy surfaces for H 3 (molecule plus open­shell atom) 1... . Phys., in press; ...

  

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

 

Collection: Physics

 
28 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... . available ab initio potential energy surfaces for H3 (molecule plus open-shell atom)1­5 or H4 (two molecules... . Phys., in ...

  

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

 

Collection: Physics

 
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.
 

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

 
30 Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules
 

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 ...

  

Source: Levis, Robert J. - Department of Chemistry, Temple University

 

Collection: Chemistry

 
31 Jointlypublishedby ElsevierScienceB.V., Amsterdam
 

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 ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

 
32 Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy
 

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 ...

  

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

 

Collection: Chemistry

 
33 REGULAR ARTICLE Quantitative vibronic coupling calculations
 

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 ...

  

Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley

 

Collection: Chemistry

 
34 Theoretical Sensitivity of the C(3 S) Rate Constant: The
 

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 ...

  

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

 

Collection: Chemistry

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

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 ...

  

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

 
36 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

 
37 An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh
 

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 ...

  

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

 

Collection: Physics

 
38 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

 
39 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

 
40 Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System
 

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 ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

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
 

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 ...

  

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

 

Collection: Physics ; Chemistry

 
42 An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band
 

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 ...

  

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

 

Collection: Chemistry

 
43 A New Semiempirical Approach to Study Ground and Excited States of Metal Complexes in Biological Systems
 

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 ...

  

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

 

Collection: Physics ; Chemistry

 
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 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

 
46 MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223 227 Ab initio molecular treatment of electron capture processes in the
 

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 ...

  

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

 

Collection: Chemistry

 
47 Volume 197, number 43 CHEMICAL PHYSICS LETTERS 18 September 1992 Vibrational excitation of H2 and HCl
 

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 ...

  

Source: Wadehra, Jogindra M. - Department of Physics and Astronomy, Wayne State University

 

Collection: Physics

 
48 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

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 ...

  

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

 
49 March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry
 

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 ...

  

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

 

Collection: Chemistry

 
50 Analytic three-dimensional `MLR' potential energy surface for CO2He, and its predicted microwave and infrared spectraw
 

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 ...

  

Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo

 

Collection: Chemistry

 
51 Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
 

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 ...

  

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

 

Collection: Chemistry

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

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 ...

  

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

 

Collection: Chemistry

 
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,
 

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 ...

  

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

 

Collection: Physics ; Geosciences

 
54 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

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

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 ...

  

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

 

Collection: Chemistry

 
56 Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio
 

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... ...

  

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

 

Collection: Chemistry

 
57 Using a classical potential as an ecient importance function for sampling from an ab-initio potential
 

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 ...

  

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

 

Collection: Chemistry

 
58 A Mechanistic Approach to Bond Formation in H2 Frank Rioux
 

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 ...

  

Source: Rioux, Frank - Department of Chemistry, College of Saint Benedict, Saint John's University

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

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

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 ...

  

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

 
60 COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application
 

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 ...

  

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

 

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)
 

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 ...

  

Source: Lineberger, W. Carl - JILA & Department of Chemistry and Biochemistry, University of Colorado at Boulder

 

Collection: Chemistry

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

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 ...

  

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

 

Collection: Chemistry ; Materials Science

 
63 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... 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 ...

  

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

 

Collection: Chemistry

 
64 Thermodynamics from first principles: temperature and composition of the Earths core
 

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 ...

  

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

 
65 Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended
 

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 ...

  

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

 

Collection: Chemistry

 
66 Competition between C-C and C-H Insertion in Prototype Transition Metal-Hydrocarbon Reactions
 

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 ...

  

Source: Davis, H. Floyd - Department of Chemistry and Chemical Biology, Cornell University

 

Collection: Chemistry

 
67 Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra
 

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 ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
68 Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1
 

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 ...

  

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

 

Collection: Chemistry ; Geosciences ; Physics

 
69 Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O+ + NH3 f NH4
 

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. ...

  

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

 

Collection: Physics ; Chemistry

 
70 Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid: an Ab Initio Electronic Structure Investigation
 

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 ...

  

Source: Chowdhury, Arindam - Department of Chemistry, Indian Institute of Technology Bombay

 

Collection: Chemistry

 
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,,
 

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 ...

  

Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University

 

Collection: Chemistry ; Computer Technologies and Information Sciences

 
72 Vibrationrotationtunneling dynamics calculations for the four-dimensional (HCl)2 system: A test of approximate models
 

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... ) ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
73 Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC
 

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) ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
74 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

 
75 Ca+HF: The anatomy of a chemical insertion reaction R. L. Jaffe
 

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... . ...

  

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

 

Collection: Chemistry

 
76 Molecular simulation of the vaporliquid coexistence of mercury Gabriele Raabe
 

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... ...

  

Source: Swinburne University of Technology, Centre for Molecular Simulation

 

Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry

 
77 Molecular Caps for Full Quantum Mechanical Computation of PeptideWater Interaction Energy
 

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 ...

  

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

 

Collection: Chemistry

 
78 Ab initio potential energy surfaces for the study of rotationally inelastic CHX2
 

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 ...

  

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

 

Collection: Chemistry

 
79 Rustam Z. Khaliullin University of Zrich
 

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 ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
80 Dynamics of the O( ) + HCl reaction on the
 

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... ...

  

Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University

 

Collection: Chemistry


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

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 ...

  

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

 

Collection: Physics ; Chemistry

 
82 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

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

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. ...

  

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

 

Collection: Physics ; Materials Science

 
84 J. Phys. Chem. 1990, 94, 3995-4000 Ab Initio Study of Stretch-Bend Coupling in HOOH
 

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, ...

  

Source: Ezra, Gregory S.- Department of Chemistry and Chemical Biology, Cornell University

 

Collection: Chemistry

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

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 ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
86 Top Downloaded Articles in 2010
 

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. ...

  

Source: Grant, James D.E. - Fakultät für Mathematik, Universität Wien

 

Collection: Mathematics

 
87 Nitrosative deamination of adenine causes DNA damage Brian Hodgen, Sundeep Rayat and Rainer Glaser*
 

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 ...

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
88 Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling
 

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 ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
89 920 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

 
90 SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study
 

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 ...

  

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

 

Collection: Chemistry

 
91 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

 
92 Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane
 

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 ...

  

Source: Wilson, Mark R. - Department of Chemistry, University of Durham

 

Collection: Chemistry

 
93 i#######i#### #########i#
 

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 ...

  

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

 

Collection: Physics

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

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 ...

  

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

 

Collection: Physics

 
95 JOURNAL DE PHYSIQUE IV ColloqueC7,supplCment au Journal de Physique In, Vol. 1,dhembre 1991
 

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, ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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 ...

  

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

 

Collection: Physics

 
97 PROOF COPY 512137JCP Reaction mechanism and isotope effects derived from centroid transition
 

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 ...

  

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

 

Collection: Chemistry

 
98 Theoretical method for full ab initio calculation of DNARNAligand interaction energy
 

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 ...

  

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

 

Collection: Chemistry

 
99 Iron at Earth's core conditions from first principles calculations Dario Alf`e
 

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

  

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

 

Collection: Physics ; Geosciences

 
100 Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft
 

Summary:  : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science


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