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Sample search results for: ab initio compressive

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

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

  

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

 

Collection: Materials Science

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

Summary:  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

 
3 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

 
4 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

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
6 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ...

  

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

 
7 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate the ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
8 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

 
9 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

 
10 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

 
11 Anisotropic nanomechanics of boron nitride nanotubes: Nanostructured ``skin'' effect Deepak Srivastava,1,
 

Summary:  are investigated using generalized tight-binding molecular dynamics and ab initio total energy methods. Due... focused on the electronic behavior.7,8 Recent studies using both ab initio density functional14 and static... that there are significant structural and nanomechanics differences be- tween C and BN ...

  

Source: Srivastava, Deepak - Center for Nanotechnology, NASA Ames Research Center

 

Collection: Materials Science

 
12 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

 
13 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

 
14 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

 
15 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

 
16 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

 
17 VOLUME 87, NUMBER 27 P H Y S I C A L R E V I E W L E T T E R S 31 DECEMBER 2001 Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations
 

Summary:  -shock experiments [1] suggested that deuterium is significantly more compressible than pre- dicted by ab initio... of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... calculate the equation of state of dense deuterium with two ...

  

Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign

 

Collection: Physics ; Materials Science

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

Summary:  from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
20 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


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21 Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on
 

Summary:  is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 Constant... no extra parameter is introduced. One can easily extend the above derivation to Ab-initio MD. In the ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
22 10.1098/rsta.2002.1078 Computational mineral physics and the
 

Summary:  constants of perovskite at lower-mantle temperatures and pressures are calculated using ab initio molecular... with experimental results. Keywords: perovskite; lower mantle; ab initio ; elastic constants; alumina 1... , and the e¬ect of Al3+ on the physical properties of perovskite. 2. ...

  

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

 

Collection: Materials Science ; Geosciences

 
23 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

 
24 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

 
25 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

 
26 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

 
27 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

 
28 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

 
29 http://znaturforsch.com/IEO/B302.pdf Compression Behavior of Zr-doped Nanoanatase
 

Summary:  were fitted to: V0 = 139.6(0) °A3, K0 = 213(9) GPa and K = 17.9(2). Ab initio electronic structure... (10) 5.3(10) 0 ­ 14 300 DAC + XRD [23] anatase 143.8 36.0 189.5 3.4 0 ­ 50 ­ ab initio [23] anatase 136... f 4 ­ 13 300 DAC + XRD this study anatase 141.1 35.3 153.0 4 -8 ­ 34 0 ab ...

  

Source: Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth

 

Collection: Geosciences

 
30 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

 
31 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

 
32 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

 
33 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 ab initio ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
34 Nature of the Structural Transformations in B2O3 Glass under High Pressure V. V. Brazhkin,1,* Y. Katayama,2
 

Summary:  are broad in hydrostatic conditions. On the basis of ab initio results, we also predict one more... diffraction experiments, in situ volumetric measurements, and complement them with the data from ab initio... was relaxed in the ab initio simulation. We have used the ...

  

Source: Dove, Martin - Department of Earth Sciences, University of Cambridge

 

Collection: Materials Science ; Geosciences

 
35 Mon. Not. R. Astron. Soc. 367, 400406 (2006) doi:10.1111/j.1365-2966.2005.09960.x Improved HCN/HNC linelist, model atmospheres and synthetic spectra
 

Summary:  using the lab-determined energy levels where available, and the ab initio energy levels otherwise... available an extensive and accurate ab initio HCN and HNC linelist. This linelist has been used to compute... . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab ...

  

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

 

Collection: Physics

 
36 Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations
 

Summary:  Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... - neous shear deformation or certain phonon modes.1,2 For ex- ample, it was found by ...

  

Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science

 
37 AN: MR24A-02 TI: Oscillation Laue Analysis (OLA) -A new crystal structure determination method for mineral
 

Summary:  elements in the periodic table, and allows the routine ab initio solution of unknown structures... Laboratory 9700 S. Cass Ave., Argonne, IL 60439 United States AB: We present a new approach for collection... , and aimed at determination of the compression mechanism of escolite (Cr2O3) will be presented and ...

  

Source: Downs, Robert T. - Department of Geosciences, University of Arizona

 

Collection: Geosciences

 
38 VOLUME 83, NUMBER 15 P H Y S I C A L R E V I E W L E T T E R S 11 OCTOBER 1999 Nanoplasticity of Single-Wall Carbon Nanotubes under Uniaxial Compression
 

Summary:  dynamics, and ab initio electronic structure methods. A novel mechanism of nanoplasticity of carbon... R S 11 OCTOBER 1999 The compressed nanotube energetics during the collapse was analyzed with an ab... . The ab initio energetics of the collapsing section shown in ...

  

Source: Srivastava, Deepak - Center for Nanotechnology, NASA Ames Research Center

 

Collection: Materials Science

 
39 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

 
40 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

Summary:  ´ndez-Proupin, E.; Singh, A. K. Ab Initio Calculations of Elastic Properties of Compressed Pt. Phys. Rev. B 2007... Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab ...

  

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

 

Collection: Materials Science


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41 Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular glassy films
 

Summary:  Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular... intergranular glassy film (IGF) models subjected to tensile loading using an accurate ab initio method... tensile experiments using accurate ab initio method and then ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
42 Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2
 

Summary:  or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... between the ab initio energies and the fitted energies to below 0.0019 eV2 . III. COMPUTATIONAL METHOD A... . Ab initio calculations Structural and ...

  

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

 

Collection: Chemistry

 
43 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

 
44 A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1
 

Summary:  A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that use experimental and ab initio data, generated in this study using the Full Potential Augmented Plane... . Results of these calculations are compared with experimental and ab ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
45 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

  

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

 

Collection: Physics

 
46 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

 
47 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

 
48 High Pressure Research Vol. 26, No. 3, September 2006, 185191
 

Summary:  the previous experimental studies and with recent ab initio calculations. Keywords: Copper; Melting temperature... ) of Boehler et al. [4], whereas the higher trend includes the ab initio calculations of Alfè et al. [7... than iron. An agreement between the experimental and ab ...

  

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

 

Collection: Chemistry ; Geosciences

 
49 Irreversibility of the pressure-induced phase transition of quartz and the relation between three hypothetical post-quartz phases
 

Summary:  not yet been supported by ab initio calculations. In this paper, we intend to address these three central... model potential devel- oped recently by Tangney and Scandolo,17 as well as by ab initio calculations. II... with experimental data for all quantities and phases that were tested. Last, ...

  

Source: Müser, Martin H. - Department of Applied Mathematics, University of Western Ontario

 

Collection: Materials Science ; Mathematics

 
50 The melting curve of iron from quantum mechanics calculations D. Alfe`a,b,*, G.D. Pricea
 

Summary:  of states of the h.c.p. phase up to pressures of ,150 GPa [32]. With ab initio molecular dynamics, DFT... The problem of mimicking the fluctuations of ab initio energy U1 in high-p/high-T liquid Fe using a reference... thermodynamic integration. We used as reference system a linear combi- nation of 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

 
51 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

 
52 www.sciencemag.org/cgi/content/full/312/5777/1199/DC1 Supporting Online Material for
 

Summary:  , which are in an excellent agreement with the results obtained from ab initio calculations. At the same... time, the DFTB method being computationally less expensive than the ab initio approach, makes... that are transported into the tube ("sputtering inwards"). The deformation of the end of the crystal due ...

  

Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki

 

Collection: Materials Science

 
53 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

 
54 Physics of the Earth and Planetary Interiors 170 (2008) 5259 Contents lists available at ScienceDirect
 

Summary:  : Bcc iron Earth's core Phase stability Ab initio calculations Tetragonal strain a b s t r a c... ab initio free energy calculations at core pressures and temperatures performed on bcc iron... the effect of temperature is included using ab initio molecular dynam- ics ...

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Physics

 
57 May 19, 2011 CURRICULUM VITAE
 

Summary:  Publishers, Dordrecht. 1. Oganov A.R., Brodholt J.P., Price G.D. (2002). Ab initio theory of thermoelasticity... ., Lyakhov A.O. (2011). Denser than diamond:ab initio search for superdense carbon allotropes. Phys. Rev. B... and ilmenite from ab initio calculations. ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
58 Structural, electronic, and magnetic properties of MnO J. E. Pask, D. J. Singh, I. I. Mazin, C. S. Hellberg, and J. Kortus
 

Summary:  magnetic-order-induced anisotropies in linear-response properties using a combination of ab initio... constants based on ab initio ASW-LDA calculations, employing the Korringa-Kohn-Rostoker coherent potential... anisotropy induced by magnetic ordering through ab ...

  

Source: Mazin, Igor - Center for Computational Material Science, Naval Research Laboratory

 

Collection: Physics ; Materials Science

 
59 The ideal strength of gold under uniaxial stress: an ab initio study This article has been downloaded from IOPscience. Please scroll down to see the full text article.
 

Summary:  calculated from the ab initio method. It is shown that, under compression, Young's modulus goes to zero first... The ideal strength of gold under uniaxial stress: an ab initio study This article has been... stress: an ab initio study Hao Wang1,2 ...

  

Source: Li, Mo - School of Materials Science and Engineering, Georgia Institute of Technology

 

Collection: Materials Science

 
60 Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan
 

Summary:  Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan... Received 30 January 2007; accepted 5 April 2007; published online 16 May 2007 Ab initio calculations... and liquid, and the ab initio melting curve is obtained by ...

  

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

 

Collection: Physics ; Geosciences


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61 Band gap changes of GaN shocked to 13 GPa M. D. McCluskeya)
 

Summary:  : isotropic and uniaxial compression. The calculations were based on density functional theory and ab initio... fit to the data yields a band-gap shift of 0.02 eV/GPa. Comparison with ab initio calculations show... remains unchanged. Through comparison with ab ...

  

Source: McCluskey, Matthew - Department of Physics and Astronomy, Washington State University

 

Collection: Physics

 
62 September 2, 2010 CURRICULUM VITAE
 

Summary:  Publishers, Dordrecht. 1. Oganov A.R., Brodholt J.P., Price G.D. (2002). Ab initio theory of thermoelasticity... .W., Winkler B. #12;5 (2010). Thermodynamics of mixing in MgSiO3-Al2O3 perovskite and ilmenite from ab initio... using ab initio total-energy calculations ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
63 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... demonstrate that use of ab initio structural and ...

  

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

 
64 Interatomic potentials for atomistic simulations of the Ti-Al system Rajendra R. Zope and Y. Mishin*
 

Summary:  by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were... and theoretical, have been devoted to the study of such properties.5­13 Accurate ab initio studies... of ab initio ...

  

Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science

 
65 INTRODUCTION Knowing about the nature of the Earth's core lies at the heart
 

Summary:  introduce the essential ab initio techniques used in the most recent studies of Fe alloys [see also Stixrude... pressures, ab initio derived estimates of the composition of the core and its predicted thermal structure... of groups [e.g., see Vocadlo et al., 2003; Steinle-Neumann et al., 2003], and it now ...

  

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

 

Collection: Materials Science ; Geosciences

 
66 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... computed ab initio. Be- cause ab initio calculation of potential surfaces are gen- erally expensive... and that rules based on these models may be misleading ...

  

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

 

Collection: Chemistry

 
67 Elastic and magnetic effects on the infrared phonon spectra of MnF2 R. Schleck, Y. Nahas, and R. P. S. M. Lobo
 

Summary:  . We show that the phonon spectrum undergoes a clear renormalization at TN . The ab-initio calculation... systematically been attributed to the magnetic frustration present in these compounds, a vision supported by ab-initio... as well as ab-initio calculations.19 Similar responses, in particular renormal- ization of the phonon

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
68 Influence of Crystallographic Orientation on Twin Nucleation
 

Summary:  in agreement with ab initio calculations and experiments. 13 Loading Axis Orientations #12;February 27-March 3... developed taking into account both stacking fault energy curves from ab initio calculations. Generalized... with the stacking fault energy curves from ab ...

  

Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS)

 

Collection: Engineering

 
69 Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations
 

Summary:  Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations C. Cazorla1,2, M. J... WC1E 6BT, U.K. Abstract. We report ab initio calculations of the melting curve and Hugoniot... this range [3, 4, 5]. There have been several ab initio calculations ...

  

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

 

Collection: Physics ; Geosciences

 
70 Thermodynamics of hexagonal-close-packed iron under Earth's core conditions D. Alfe`,1,2
 

Summary:  of hexagonal-close-packed iron are calculated 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 density-functional theory... .045123 PACS number s : 71.15. m, 64.10. h, 62.50. p I. INTRODUCTION ...

  

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

 
71 Mg2SiO4 liquid under high pressure from molecular dynamics Omar Adjaoud a
 

Summary:  : electronic structure (ab-initio) computations(Vocadlo et al., 2000; Belonoshko et al., 2005; Stixrude... simulations (Gale et al., 1992; Matsui, 1994; Guillot and Sator, 2007a,b; Lacks et al., 2007). Ab-initio... requirements, however, pose severe limitations on the maximum simulation cell size and run duration: ...

  

Source: Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth

 

Collection: Geosciences

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

Summary:  . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703

  

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

 

Collection: Physics ; Materials Science

 
73 Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker*
 

Summary:  Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker... of the ROSETTA method for ab initio protein structure prediction. Models were generated for two independently... protein. These results suggest that ab initio ...

  

Source: Baker, David - Center for Nanotechnology and NanoTechnology & Department of Biochemistry, University of Washington at Seattle

 

Collection: Chemistry ; Biotechnology

 
74 Predicted glide systems and crystal preferred orientations of polycrystalline silicate Mg-Perovskite at high pressure: Implications for the seismic anisotropy in the
 

Summary:  by our combined ab initio­VPSC models for axial compression at 43 GPa at relatively low strain (Fig. 5... ) predicted by combined ab initio­VPSC simulations for axial compression and measured during in situ diamond... : Perovskite ab ...

  

Source: Tommasi, Andrea - Laboratoire Geosciences, Université Montpellier II

 

Collection: Geosciences

 
75 PhD Project Pressure-induced metal-insulator transition on solid Tellurium and liquid iodine
 

Summary:  of the transition is still often lacking even in simple systems (e.g hydrogen itself [4]). At present, ab initio... ).On the other side the analisys of the experimental results will be accompanied by ab-initio DFT calculation... expansion and compression in the ab plane while the E(1) ...

  

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

 

Collection: Physics

 
76 Faraday Discuss., 1997, 106, 205217 First principles calculations on crystalline and liquid iron at
 

Summary:  Hauptstrasse 8-10/136, A-1040 V ienna, Austria Ab initio electronic structure calculations, based upon density... on liquid iron and we present the Ðrst ab initio quantum molecular dynamics calculations on the structure... materials to be attempted; consequently the study of the full ab ...

  

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

 

Collection: Chemistry ; Geosciences

 
77 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

 
78 Empirical potential for the interaction between molecular hydrogen and graphite D. Y. Sun,1,2 J. W. Liu,1 X. G. Gong,3 and Zhi-Feng Liu1,
 

Summary:  level ab initio results on the interaction between H2 and graphite have recently become available... are obtained, and both produce excellent fit to the ab initio results and should provide good description... and Gaussian based methods.14,16 More reliable results can be obtained by ab ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
79 Ab initio theory of phase transitions and thermoelasticity of minerals
 

Summary:  Ab initio theory of phase transitions and thermoelasticity of minerals ARTEM R. OGANOV* , JOHN P... zone (400­670 km), lower mantle (670­2891 km); core (2891­6371 km): outer core Ab initio theory... the Fe-rich composition and presence of light elements (the atomic mass of Fe is 55.8). ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
80 Ab Initio Calculations in a Uniform Magnetic Field Using Periodic Supercells Wei Cai and Giulia Galli
 

Summary:  Ab Initio Calculations in a Uniform Magnetic Field Using Periodic Supercells Wei Cai and Giulia... (Received 22 September 2003; published 5 May 2004) We present a formulation of ab initio electronic... In the last two decades, ab initio electronic structure methods ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science


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

Summary:  Theoretical method for full ab initio calculation of DNAÕRNA­ligand interaction energy Xi H. Chen... from the full system ab initio calculations. The current study extends the application of the MFCC... method to ab initio calculations for DNA­ or RNA­ligand ...

  

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

 

Collection: Chemistry

 
82 Physics of the Earth and Planetary Interiors 178 (2010) 27 Contents lists available at ScienceDirect
 

Summary:  Direct Physics of the Earth and Planetary Interiors journal homepage: www.elsevier.com/locate/pepi Ab initio... dynamics Ab initio calculations Crystal structure a b s t r a c t The Earth's solid inner core consists... to be considered. In a previous ab initio study ...

  

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

 
83 Electronic structure calculations of hexagonal and cubic phases S. D. Willoughby,a)
 

Summary:  reported can not be attributed to macroscopic anisotropic strain.6 We have performed ab initio calculations... differences between the phases studied, we made use of two ab initio methods. Struc- tural relaxations... and total energies were obtained with the Vienna ab ...

  

Source: Laughlin, David E. - Department of Materials Science and Engineering, Carnegie Mellon University

 

Collection: Materials Science

 
84 Electronic structure calculations of hexagonal and cubic phases S. D. Willoughby,a)
 

Summary:  reported can not be attributed to macroscopic anisotropic strain.6 We have performed ab initio calculations... made use of two ab initio methods. Struc- tural relaxations and total energies were obtained... with the Vienna ab initio Simulation Package VASP ,7 using ...

  

Source: McHenry, Michael E. - Department of Materials Science and Engineering, Carnegie Mellon University

 

Collection: Materials Science

 
85 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

 
86 Higher-Order Continuum Theory Applied to Fracture Simulation of Nano-scale Intergranular Glassy Film
 

Summary:  models of IGF in silicon nitride using ab initio simulation to obtain their failure behavior. The ab... the failure behavior of these types of material systems. The results obtained from the ab initio simulations... mechanics; ab initio; atomic ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
87 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:  Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ...

  

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

 

Collection: Chemistry

 
88 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

 
89 SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO
 

Summary:  SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO NUMERICAL LOCAL ORBITALS METHOD A.V. POSTNIKOVa... . The electronic structure of ideal bulk SnO2 is well studied by ab initio calculations (Peltzer y Blanc´a, Svane... , structure relaxation and ­ in perspective ­ dynamic properties of tin dioxide on an ...

  

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

 

Collection: Physics

 
90 Ab initio theory of planetary materials Artem R. Oganov*, I
 

Summary:  Ab initio theory of planetary materials Artem R. Oganov*, I , G. David PriceII and Sandro Scandolo... . Ab initio simulations play an increasingly im- portant role in the studies of deep planetary... phase boundary has been calculated in [24, 32, 33], but only the calculation in [24] was fully ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
91 Ab initio theory of planetary materials Artem R. Oganov*, I
 

Summary:  Ab initio theory of planetary materials Artem R. Oganov*, I , G. David PriceII and Sandro Scandolo... perovskite / Post-perovskite / Iron / Metallic hydrogen / Water / Methane / Ammonia Abstract. Ab initio... calculated in [24, 32, 33], but only the calculation in [24] was fully ab ...

  

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

 

Collection: Materials Science ; Geosciences

 
92 Highly optimized tight-binding model of silicon Thomas J. Lenosky, Joel D. Kress, Inhee Kwon, and Arthur F. Voter
 

Summary:  a numerical procedure, the spline parameters were fit to simultaneously optimize agreement with ab initio... properties.15 In con- trast, first-principles, or ab initio, methods can be quite ac- curate, but are limited... methods. Compared with ab initio methods it ...

  

Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University

 

Collection: Materials Science

 
93 Ab-initio high-pressure alloying of iron and potassium: Implications for the Earth's core
 

Summary:  ET AL.: AB-INITIO K+Fe ALLOYING L11603 3 of 4 #12;that K is much more compressible than Fe... Ab-initio high-pressure alloying of iron and potassium: Implications for the Earth's core Kanani K... Received 27 February 2004; revised 13 April 2004; accepted 29 April 2004; published 3 June 2004. [1] Ab-initio

  

Source: Lee, Kanani K. M. - Department of Physics, New Mexico State University; Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth

 

Collection: Geosciences ; Materials Science

 
94 PhD Project Pressure-induced metal-insulator transition on solid Tellurium and liquid iodine
 

Summary:  lacking (e.g hydrogen itself [4]). At present, ab initio techniques (e.g. DFT) appear to be the most... is an ideal tool to probe them. Ab-initio DFT calculation using Quantum Espresso (QE) code will be performed... in a standard HPC grant of CASPUR in order to perform ab-initio molecular dynamics ...

  

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

 

Collection: Physics

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

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ...

  

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

 

Collection: Chemistry

 
96 Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum D. E. Segall*
 

Summary:  Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum D. E... in this system and an ab initio calculation of the zero-temperature Peierls stress, which employs periodic... . Our ab initio value for the Peierls stress is over five ...

  

Source: Barr, Al - Computer Science Department, California Institute of Technology; California Institute of Technology, Center for Advanced Computing Research, Center for Simulation of Dynamic Response of Materials; Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Computer Technologies and Information Sciences ; Materials Science

 
97 *Department of Crystallography, Birkbeck College, University of London, Malet Street, London WC1 7HX, UK;
 

Summary:  . This year's section on Theory and simulation begins with two reviews of ab initio protein structure... for targets of intermediate difficulty. Most of the current ab initio methods rely on statistical potentials... in ab initio protein folding will depend less on ...

  

Source: Levy, Ronald M.- Department of Chemistry and Chemical Biology, Rutgers University

 

Collection: Chemistry ; Biotechnology

 
98 The influence of triaxial stress on the ideal tensile strength of iron
 

Summary:  com- puted ab initio using the Projector Augmented Wave method. Interestingly, a superimposed... by Elsevier Ltd. All rights reserved. Keywords: Iron; Mechanical properties; Ideal strength; Ab initio... to as the ideal strength, is one of the few mechanical properties of a material that can be calculated ...

  

Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley

 

Collection: Materials Science

 
99 Multiscale modeling of stress-mediated diffusion in silicon: Ab initio to continuum
 

Summary:  Multiscale modeling of stress-mediated diffusion in silicon: Ab initio to continuum Matthew Laudon... exclusively with the help of Si self-interstitials.15 Using ab initio calculations, a two-step diffusion... : wolfgang.windl@motorola.com FIG. 1. Diffusion path for B as determined from ab ...

  

Source: Daw, Murray S. - Department of Physics and Astronomy, Clemson University

 

Collection: Materials Science

 
100 Embedded-atom potential for B2-NiAl School of Computational Sciences, George Mason University, Fairfax, Virginia 22030
 

Summary:  for the intermetallic compound B2-NiAl by fitting to both experimental properties and ab initio data. The ab initio data... of these properties have recently been studied by first- principles ab initio calculations.2­22 Because ab ...

  

Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science


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