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Sample search results for: ab initio investigations

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

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

  

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

 

Collection: Materials Science

 
2 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 ...

  

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

 

Collection: Engineering

 
3 Halide adsorption on single-crystal silver substrates: dynamic
 

Summary:  Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12... · Investigated validity of lattice-gas approach * Justified for well-localized adsorption sites ...

  

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

 

Collection: Physics

 
4 Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec-
 

Summary:  , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703... -11525. 47. T. Bucko, L. Benco, T. Demuth, J. Hafner, Ab-initio density-functional investigation of the (001... . Smrcok, L. Benco, Ab initio Hartree-Fock Study of ...

  

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

 

Collection: Physics ; Materials Science

 
5 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871­879, 2000 Key words: ab initio; free ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ...

  

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

 

Collection: Materials Science ; Chemistry

 
7 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:  VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

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

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

  

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

 

Collection: Chemistry

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

Summary:  AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio

  

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

 

Collection: Physics

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

Summary:  Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ...

  

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

 

Collection: Chemistry

 
12 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

 
13 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ...

  

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

 

Collection: Chemistry

 
14 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

Summary:  .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. without using prior sequence data. Here we present... the results of side-by-side evaluations of six of the most widely used ab ...

  

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

 

Collection: Environmental Sciences and Ecology

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

Summary:  An accurate analytic He­H 2 potential energy surface from a greatly expanded set of ab initio... to be acces­ sible experimentally. A new set of 23 703 ab initio energies was computed, for He­H 2 geometries... He­H 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

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

 

Collection: Physics

 
16 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

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

Summary:  An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

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

 

Collection: Physics

 
18 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

 
19 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

 
20 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


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

Summary:  currently being probed. Then only the collection of near ab initio points needs to be investigated at all... automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

Summary:  currently being probed. Then only the collection of near ab initio points needs to be investigated at all... automatic procedures for ab initio point selection that can optimize this decline. 22 NHHN + 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

Summary:  Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... type shown in Fig. 2a) have been investigated in order to i) compare results obtained by ab initio... functional theory (DFT) based ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

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

Summary:  > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... structure calculations can then be performed using ab initio methods [1, 2, 3, 4, 5]. Still, investigating... hal-00170987,version1-11Sep2007 Comparison ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
25 ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF
 

Summary:  ...)? A first insight is given by our ab initio investigation of the doping of a non-magnetic Rh surface... general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
26 Dec 2, 3, 4, 2009 Theory days
 

Summary:  /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... from Ab Initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations 11:00 - 11... of biomolecules: experimental investigations 15:00 - 16:00 : D. ...

  

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

 

Collection: Physics

 
27 Dec 2, 3, 4, 2009 Theory days
 

Summary:  /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab Initio and hybrid quantum mechanics... of biomolecules: experimental investigations 15:00 - 16:00 : ...

  

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

 

Collection: Physics

 
28 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

 
29 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

 
30 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

 
31 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

 
32 Poster session Retinal protein action
 

Summary:  (Duisburg) Ab initio calculations on retinal model chromophores Minoru Sugihara, Volker Buß, Peter Entel... Waheed A. Adeagbo, Peter Entel (Duisburg) Melting of water clusters from ab initio point of view Heike C... /Cr/Fe trilayers with extended transition metal impurities: An ab ...

  

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

 

Collection: Physics

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

Summary:  AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES M. SUGIHARA1 , H. MEYER2 , P... , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... . The behavior of trimethine, [C7H15N2]+, in water has also been simulated. 1 Introduction The ...

  

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

 

Collection: Physics

 
34 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:  IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ...

  

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

 

Collection: Physics

 
36 Curriculum Vitae Elisa Liberatore
 

Summary:  -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab initio simulations. The determination of the physical properties of hydrogen under extreme... interesting transitions occur is not accessible through experiments. The ...

  

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

 

Collection: Physics

 
37 List of Figure Captions Figure 1. Comparison of the density of states as a function of energy obtained ab initio to the density of
 

Summary:  obtained ab initio to the density of states for a parabolic approximation to the valence and conduction... ) regimes. The dashed lines corresponds to EF using the ab initio density of states, the solid lines... . The doping level is NA=1.5x1019 which corresponds to the doping level of the Si ...

  

Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
38 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

 
39 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

 
40 letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com
 

Summary:  .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ...

  

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

 

Collection: Materials Science ; Geosciences


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

Summary:  -sodium) No intermetallic phases have been found in the Mg-Na system by experimental investigation.20 An ab initio ground... Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles ...

  

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

 

Collection: Materials Science

 
42 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:  , 3479-3482. 20. Schlegel, H. B.; Mislow, K.; Bernardi, F.; Bottoni, A.; An ab initio investigation... .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab ...

  

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

 

Collection: Chemistry

 
43 Nanoscience on High Performance Computers: From Methods to Codes to Applications
 

Summary:  , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass method Challenge for computational nanoscience. Ab initio... elements and reliability New methodology and ...

  

Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group

 

Collection: Computer Technologies and Information Sciences

 
44 Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme
 

Summary:  , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... gezeigt sind. F˜ur diesen Prim˜arkomplex bestehend aus Chromophor und Aminos˜auren sollen ab initio... durchgef˜uhrt worden, wenn auch mit leicht unterschiedlichen Ergebnissen [4--7]. Ab ...

  

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

 

Collection: Physics

 
45 Prof. Dr. P. Entel Theoretische Tieftemperaturphysik Projekt: Molekulardynamik-Simulation mikroskopisch heterogener Systeme
 

Summary:  , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... ¨ur diesen Prim¨arkomplex bestehend aus Chromophor und Aminos¨auren sollen ab initio Molekulardynamik... 292 LYS 296 ASP 83 GLY 90 GLU 113 Abbildung 1: Ausgangskonfiguration f¨ur ab ...

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry

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

Summary:  phases have been revealed in the Mg- Na system by experimental investigations21 . An ab initio ground... intriguing avenues for further investigation (see Table 2). The considerable agreement between ab initio pre... of the low temperature thermodynamics of alloys. ...

  

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

 

Collection: Materials Science

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

Summary:  , 064112 (2008). A23. «Spin-Orbit ab initio investigation of the UV photoinduced bond cleavage... Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab ...

  

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

 

Collection: Physics

 
49 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  of hexagonal­close­packed iron are calcu­ lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ab initio calculations are based on density­functional theory... .10.+h 62.50.+p I. INTRODUCTION Ab­initio techniques based ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... ) The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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

  

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

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

 
53 American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx
 

Summary:  to a test material. Of the EOS considered, when compared against ab initio compressional data for hcp... to ensure that the appropriate (ideally obtained from experiments or ab initio calculations) and equa... varies as a function of pressure, using pressure-volume data obtained from ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

Summary:  of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... the past decade in electronic structure theory allows for direct use of ab initio forces in molecular... fitting, interest in using ab initio methods has grown in ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
55 AUGUSTUS as ab initio method Mario Stanke
 

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

  

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

 

Collection: Biotechnology

 
56 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

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

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
59 Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert
 

Summary:  initio calculations of density and bulk modulus for Mg-perovskite. Furthermore, ab initio... temperature and composition. To correctly predict ab initio calculations for the shear modulus of Mg... to be an inconsistency between ab initio and ...

  

Source: Deschamps, Frédéric - Institut für Geophysik, Eidgenössische Technische Hochschule Zürich (ETHZ); Utrecht, Universiteit - Faculty of Geosciences, Seismology Group

 

Collection: Geosciences

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

Summary:  cluster structures. Moreover, although ab initio investigations for sodium chloride clusters ðNaClÞn have... . However, the ab initio investigations of Ochsenfeld [5] and Malliavin [9] presented the point groups... agreement with the calculations by previous ...

  

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

 

Collection: Physics ; Materials Science


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61 Relationships between bridging oxygen 17 O quadrupolar coupling
 

Summary:  we have used ab initio methods to investigate how variations in the bridging oxygen 17 O quadrupolar... quadrupolar coupling parameters of the bridging oxygen was investigated using ab initio calculations... have performed ab ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  recent ab initio investigation9,17,18 of the high pressure melting curve of Fe. In order to compute m... Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques ...

  

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

 
63 Stepan Sklenak Department of Theoretical Chemistry
 

Summary:  , 1994, 48, 135. 9. Stepan Sklenak, Stanislav Biskupic, Anton Gatial: "Ab initio Study of 4-Azidobutine... , conformations and ab initio calculations of 4-Azidobut-1-ine", J. Mol. Struct., 1995, 349, 149. 11. Stepan... Biskupic, Anton Gatial: "Ab initio study of ...

  

Source: Sklenak, Stepan - Department of Chemical Physics, Jaroslav Heyrovsky Institute of Physical Chemistry

 

Collection: Chemistry

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

Summary:  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 potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies

  

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

 

Collection: Chemistry

 
65 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

 
66 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

 
67 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

 
68 JOURNAL DE PHYSIQUE Colloque C1, Suppl6ment aU n03, Tome 49, Mars 1988
 

Summary:  . The identifications are based on interpolation of previous experimental results, ab initio energy level computations... identified. Ab initio energy level computations using the relativistic parametric potential code RELAC... the ab initio calculations, interpolated ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
69 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, which can be used in ``ab initio... , the fragmentation of TPN via the ejection of a phenyl radical is energetically possible. ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ...

  

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

 

Collection: Materials Science ; Mathematics ; Physics

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

Summary:  dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... ' and initio means `first-principles'; thus the term ...

  

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

 

Collection: Chemistry

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

Summary:  and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ab initio approach and the less computationally demanding... experimental and ab initio data for diamond, ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
73 JOURNALDE PHYSIQUE rV Colloque C4, suppl6mentau Journal de Physique 111,Volume4, avril1994
 

Summary:  the experimental point of view [2-51 as from the theoretical one with the improvement of the ab initio calculation... LRF and REMPI techniques are a powerful experimental tool for detailed comparison with ab initio... in an energy range for which ab initio ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
74 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8
 

Summary:  .edu Received 25 April 2003 Published 23 July 2003 Online at stacks.iop.org/JPhysCM/15/S2387 Abstract Ab initio... . In a series of ab initio calculations 0953-8984/03/312387+09$30.00 © 2003 IOP Publishing Ltd Printed in the UK... and Grandinetti [18] used ab initio ...

  

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

 

Collection: Chemistry ; Materials Science

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

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

  

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

 

Collection: Physics ; Chemistry

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

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

  

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

 

Collection: Chemistry ; Biology and Medicine

 
77 Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations
 

Summary:  Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum

  

Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University

 

Collection: Computer Technologies and Information Sciences

 
78 University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM
 

Summary:  Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

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

Summary:  to occur for benzene above 1.25 V/Å using the ab initio potential. This field for barrier suppression... -range potential with ab initio elec- trostatic potential energy surfaces. The Keldysh adiabaticity parameter can... and molecular electrostatic potential energy surfaces was performed using ...

  

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

 

Collection: Chemistry

 
80 An Overview of Protein Structure Prediction: From Homology to Ab Initio
 

Summary:  An Overview of Protein Structure Prediction: From Homology to Ab Initio Final Project For Bioc218... , comparative modeling, threading or fold recognition, and Ab Initio prediction, is described. The accuracy... ) homology modeling, 2) threading or fold recognition, and 3) Ab ...

  

Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine


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81 London Centre for Nanotechnology University College London
 

Summary:  this by developing and applying ab initio path integral techniques for the rigorous treatment of quantum nuclear... . This will mainly involve the development and application of ab initio path integral molecular dynamics techniques... . Main duties & responsibilities · To develop and employ molecular ...

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collection: Chemistry

 
82 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the Au­S interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ...

  

Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
83 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the Au­S interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
84 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

Summary:  , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
85 Use of Text Mining for Protein Structure Prediction and Functional Annotation in Lack of Sequence Homology
 

Summary:  to be developed. Ab-initio structure predic- tion and comparison is a method some of us pursued previously... used ab-initio structure prediction method. Results: We report two results: first, the literature... that uses literature to assist SCOP super-family prediction [2] significantly improves on our original ab-initio

  

Source: Rocha, Luis - School of Informatics, Indiana University

 

Collection: Computer Technologies and Information Sciences

 
86 CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear
 

Summary:  . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ...

  

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

 

Collection: Physics ; Geosciences

 
87 i#######i#### #########i#
 

Summary:  In this study we investigated by ab initio MD computer simulations the behavior of Na + and Cl - ions in bulk... SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP--08--21E ###I# #12; ###: 538.971; 539.21; 544.272 PACS... # ########### ####### #### ### ########### i### # ########### ###. ...

  

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

 

Collection: Physics

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

Summary:  In this study we investigated by ab initio MD computer simulations the behavior of Na+ and Cl- ions in bulk ice... ' & $ % 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 ...

  

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

 

Collection: Physics

 
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 Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods
 

Summary:  , we focus on 2 F( ) determined from ab initio and many-body theory methods to investigate the accuracy... Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many... with state-of-the-art ab initio and ...

  

Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University

 

Collection: Physics

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

Summary:  and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ...

  

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

 

Collection: Physics

 
92 Curriculum Vitae of Michele Cascella, Ph.D. Present Address
 

Summary:  and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... position in "ab-initio molecular and materials modelling") · September 2006: First ...

  

Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne

 

Collection: Biology and Medicine ; Chemistry

 
93 Computer Coupling of Phase Diagrams and Thermochemistry 29 (2005) 163211 www.elsevier.com/locate/calphad
 

Summary:  .elsevier.com/locate/calphad Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys... research and development. We report the results of ab initio LDA/GGA computations for the following systems... Ti, RhY, RhZr, RuTi, RuTc, RuY, RuZr, TcTi, TcY, TcZr, TiZr, ...

  

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

 

Collection: Materials Science

 
94 DANIELE CHERMISI Tutor: Prof. Paolo Postorino
 

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

  

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

 

Collection: Physics

 
95 Mo.12.12.2011 Dr. Pasquale Pavone
 

Summary:  first-principles methods, I will highlight the perturbative ab-initio approach. Finally, I will show how... Lattice dynamics is one of the most developed and investigated subjects of solid state physics. Indeed... the latter approach can be extended to the investigation of several "interconnected" physical phenomena

  

Source: Schubart, Christoph - Institut für Zoologie, Universität Regensburg

 

Collection: Environmental Sciences and Ecology

 
96 Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean
 

Summary:  to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened by ab initio calculations showing... in the core. This was for three reasons: (1) ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

Summary:  ­HCl interaction can roughly be divided into ab initio investigations, semiempirical methods which emphasize con... dimer system through fitting of ab initio points to an analytical model, then adjusting various terms... surfaces including ab ...

  

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

 

Collection: Chemistry

 
98 Computer simulation of low-energy excitations in amorphous silicon with voids
 

Summary:  2000 Elsevier Science B.V. All rights reserved. 1. Introduction Using ab initio molecular dynamics (MD... all the merits of ab initio approach, which makes the calculations too slow for models containing... the speed of calculations in comparison to ab initio ...

  

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

 

Collection: Materials Science ; Physics

 
99 Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky
 

Summary:  displacement were not relaxed. Our investigation is an ab initio study modeling slip processes... Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R... Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an ab ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab initio level.30­34 While these previous quantum mechanical studies... multiple adsorbates, require large scale simulations beyond the limitations of purely ...

  

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

 

Collection: Chemistry


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