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Sample search results for: ab initio simulations

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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:  with robust implementations of ab initio techniques. We have used the Vienna ab initio simulation package... ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 ...

  

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

 

Collection: Materials Science

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

Summary:  simulations ab-initio calculations DFT ground-state calculations (LDA) Independant Particles polarizability: 0... Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives Ab initio simulation... Energy Loss Spectroscopy Applications: Nanotubes and Graphene ...

  

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

 

Collection: Materials Science

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

Summary:  , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum... Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... Simulations: Recent Progress, New challenges and Open issues Professor Giulia Galli Department of ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
4 Protein Structure Analysis Iosif Vaisman
 

Summary:  molecular simulation · Knowledge-based methods: homology modeling fold recogniion Ab initio Methods... Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · ...

  

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

 

Collection: Biotechnology

 
5 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

 
6 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... ;Equilibrium MC simulations Constant coverage sim.: rms displacement vs ...

  

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

 

Collection: Physics

 
7 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

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

Summary:  of melting, this re- quires accurate ab initio calculations on sufficiently large simulated systems... on the simulation of coexisting solid and liquid phases. Almost all ab initio melting calculations have involved... on the size of system that can be treated by ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  of melting, this re- quires accurate ab initio calculations on sufficiently large simulated systems... on the simulation of coexisting solid and liquid phases. Almost all ab initio melting calculations have involved... on the size of system that can be treated by ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
10 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... (Tulane) Devarajan Thirumalai (University of Maryland) "Folding in confined spaces: ...

  

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

 

Collection: Chemistry

 
11 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

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

Summary:  , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... events. In direct ab initio MC or MD simulations of such systems, very few activated processes... reaction with ab initio ...

  

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

 

Collection: Chemistry

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

Summary:  approach is to perform a direct ab initio molecular-dynamics simulation for the coexisting solid and liquid... they vary within 50 K. So we believe that this direct ab initio MD simulation can obtain a reasonable... the melting temperature at the atmospheric pressure ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... at 700K. Ab initio molecular dynamics simulation of hexane and hexene, J. Catal., 205 (2002) 147-156. 45... in zeolites. Ab-initio molecular dynamics ...

  

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

 

Collection: Physics ; Materials Science

 
15 Weiwei Mou HW1 CSCI653 About myself
 

Summary:  Density Functional Theory (DFT) based ab initio MD to simulate the reaction between hundreds of water... in Material Science. My research project is the ab initio molecular dynamics (MD), which requires a large... improvements on existing codes. · HPCS application: o The ...

  

Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS)

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
16 Recent Developments in ab initio Thermodynamics
 

Summary:  the key points here. For liquid Al, our ab initio simulations revealed that the Lennard-Jones model... of periodically repeated cells; our ab initio simulations on liquid Al were done with systems of only 64 atoms, so... over configura- tion space was performed by ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  in a simulation where the accurate ab initio cal- culation of the energy of a hydrogen-bonded system is nec... independent of the current state. In an ab initio MC simulation, drawing trial configurations from a classical... that the ab ...

  

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

 

Collection: Chemistry

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

Summary:  ), or simulations of the dynamic and kinetic behavior of systems with some input from ab initio cal- culations, have... time scales can be simulated than if the ab initio calculations were performed on the fly during... quantitative simulations ...

  

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

 

Collection: Chemistry ; Materials Science

 
19 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

 
20 R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets
 

Summary:  -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... .64 7 0.44 4.44 2.22 5.86 The ab initio approach has so far only been used to simulate p... complicated molecular structure. We have performed semi-empirical and ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science


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21 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

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

Summary:  range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... properties of silicon in- terstitial defects are ...

  

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

 

Collection: Materials Science ; Physics

 
23 Zentrum fr Rechnergesttzte Forschungsmethoden in den
 

Summary:  .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;... in computer simulations as well as programming. Basic experience with Linux, numerical methods of theoretical

  

Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz

 

Collection: Mathematics

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

Summary:  . As a consequence, most MD simulations, either empirical or ab initio, cannot exceed a time scale of more than a few... to substantially extend the physical time scales that current conventional ab initio MD simulations can facilitate... example of the action-derived ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
25 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

 
26 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

 
27 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  - tremely costly to perform ab initio MD AIMD simulations JOURNAL OF CHEMICAL PHYSICS VOLUME 116, NUMBER 14... ab initio simulations to perform thermodynamic inte- gration or to compute the free... Complementary approaches to the ab ...

  

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

 
28 Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009)
 

Summary:  are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... was to direct the potential of the ab initio simulation codes developed in academia towards the necessities... on a wide range of new developments in ...

  

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

 

Collection: Physics ; Materials Science

 
29 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... . The behavior of trimethine, [C7H15N2]+, in water has also been simulated. 1 Introduction The Vienna ab initio... , Austria We have performed ab ...

  

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

 

Collection: Physics

 
30 Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-ion Batteries from ab initio Molecular Dynamics
 

Summary:  -ion Batteries from ab initio Molecular Dynamics P. Ganesh,1 De-en Jiang,2 and P. R... and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio... , and fast charging. To- date, almost all molecular-dynamics ...

  

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

 

Collection: Materials Science

 
31 BMRB is a member of the wwPDB BMRB collaborates with
 

Summary:  Jobs ! Entry processing involves 4 stages " Preparation (1 job) " Ab initio (1 job per 25 structures... = prepare.log output = prepare_$(ENTRYID).out error = prepare_$(ENTRYID).err queue #12;Ab initio (From... #12;Ab initio ! Run at CHTC " Able to fall back to ...

  

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

 

Collection: Computer Technologies and Information Sciences

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

Summary:  , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static 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

 
33 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... important, and we discuss this next. B. The ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  when compared against ab initio simulations is that MS-EVB methods require extensive parameter- ization... that would not be feasible through direct ab initio simulations. We can also look forward to an era... . The second is the ab ...

  

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

 

Collection: Chemistry

 
35 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... for acquiring an ab initio database as well as simulation techniques. The explicit inclusion of many... fields from ab ...

  

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

 

Collection: Physics ; Chemistry

 
36 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... relative to ab initio energy differences between ...

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
37 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  data and other experiments. Recently, we reported ab initio molecular dynamics simulations14... work was done with the Vienna Ab-initio Simulation Package (VASP) code19 which is extremely robust... Uref . We have demonstrated the excellence of this Uref by doing ab ...

  

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

 
38 Plasma Seminar Friday, April 22 @ 12:00 NOON
 

Summary:  , focusing on the physics model and numerics. I will discuss the issues associated with ab initio numerical... ) The OSIRIS framework, developed in close collaboration between the UCLA Plasma Simulation Group and Laser... simulations of such scenarios, focusing on the aspects involving the use of Petascale ...

  

Source: Levine, Alex J. - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Materials Science

 
39 Improved Density Functionals for Water University of Minnesota
 

Summary:  to highly accurate ab initio data for a set of 28 water dimers and 8 water trimers, in order to assess... nature of water has prompted great interest in using simulation techniques, such as molecular dynamics... the high expense of these simulations has restricted the choice of available density functionals ...

  

Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota

 

Collection: Chemistry

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

Summary:  EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... are immediately possible. The orbitals play a second role in ab ...

  

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

 

Collection: Chemistry ; Materials Science


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41 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

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

  

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

 

Collection: Physics

 
42 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... in greater detail the physical Phil. Trans. R. Soc. Lond. A (2002) ...

  

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

 

Collection: Chemistry ; Geosciences

 
43 Knowledge discovery using data mined from Nuclear Magnetic
 

Summary:  intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... Calculation NMR Simulation ML #12;Solid State Ab Initio · Solve Schrodinger (many body) equation... is powerful local probe of atomic structure, impeded by need ...

  

Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research

 

Collection: Computer Technologies and Information Sciences

 
44 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 ...

  

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

 

Collection: Physics

 
45 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... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio simulation of the Earth's core 1229... of the inner and outer core. 2. Quantum mechanical ...

  

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

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

Summary:  matter physics has emerged, ab initio computer simulations of materials properties. The only required... to underline that the current status within the field of ab initio simulations does not allow us to formulate... of ab ...

  

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

 

Collection: Materials Science

 
47 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

 
48 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

 
49 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

 
50 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

 
51 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

 
52 PHD POSITION AVAILABLE IN COMPUTATIONAL CHEMISTRY on First principle Molecular Dynamics Simulations of Chemical Reactions
 

Summary:  in Lausanne, Switzerland. Projects involve the development and the application of ab initio molecular dynamics... PHD POSITION AVAILABLE IN COMPUTATIONAL CHEMISTRY on First principle Molecular Dynamics Simulations

  

Source: 

 

Collection: Computer Technologies and Information Sciences

 
53 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

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

Summary:  . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 Constant... . In the simulation we use both the classical and ab-initio MD methods. With classical MD, we calculate the (10, 10... dependent on Copyright by Science in China Press 2004 ...

  

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

 

Collection: Materials Science ; Physics

 
55 University of Washington Department of Physics June 6 June 11
 

Summary:  James Vary, Iowa State University 10:20 AM C-421, PAT Recent Progress and New Challenges in Ab Initio... of Arizona 10:00 AM C-421, PAT Ab Initio Shell Model: With and Without a Core INT Seminar Pieter Maris, Iowa... Laboratory 10:00 AM C-421, PAT Ab-Initio Calculation of Confined ...

  

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

 

Collection: Physics

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

Summary:  Carlo simulations using an efficient interaction model specifically adjusted on the previous ab initio... 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

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

Summary:  system to the ab initio system, with thermal averages computed by ab initio molecular dynamics simulation... the energy fluctuations of ab initio liquid Fe. Values of eV units are given for a set of AIMD simulations... for ...

  

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

 
58 Collision and transport properties of RgCl,,2 P... and RgCl
 

Summary:  and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... the state- of-art ab initio calculations were ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  of the prospects for straightforward aB initio dynamics simulations,1 there is still a need to develop better... 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 ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

Summary:  of the prospects for straightforward ab initio dynamics simulations,1 there is still a need to develop better... 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 ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences


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

Summary:  hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
62 Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
 

Summary:  T and volume V. In ab initio simulation, it is awkward to introduce a new atom, but the awkwardness can... , and resulting densities of the in- ner and outer core predicted by ab initio simulations. Solid, dashed... Composition and temperature of the Earth's core ...

  

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

 
63 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:  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 ab initio simulation techniques, path integral... simulations. In this paper, ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  potential one can substantially improve the ab-initio sampling. E. Computational methodology and simulation... correlation lengths of a simple ab-initio Metropolis MC simulation, on the other hand, is estimated... at the outset of the simulation. Although the agreement between the ...

  

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

 

Collection: Chemistry

 
65 Recursive Protein Structure Jianlin Cheng, PhD
 

Summary:  ;Template-Free (Ab Initio) Modeling Dill & Chan, 1997 Protein Structure Space Native Structure #12;Template... Structure Template-based modeling (GDT-TS = 0.34) Template-based + Ab Initio (GDT-TS = 0.39) #12;Native... Structure Template-based modeling (GDT-TS = 0.34) Template-based + ...

  

Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia

 

Collection: Computer Technologies and Information Sciences

 
66 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... ) First-principles simulations of the interaction of ionic projectiles ...

  

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

 

Collection: Physics

 
67 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... approach 10:00 - 11:00 : J. Kohanoff (Queen's Univ. Belfast, Belfast) ...

  

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

 

Collection: Physics

 
68 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

 
69 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

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

Summary:  - oped based on earlier ab initio quantum chemical calculation results. Molecular simulations were... at 300 K. In MD simulations, all S atoms were initially put on the fcc sites based on ab initio... structure of alkanethiols on Au 111 based on an accurate force ...

  

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

 

Collection: Materials Science

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

Summary:  - oped based on earlier ab initio quantum chemical calculation results. Molecular simulations were... at 300 K. In MD simulations, all S atoms were initially put on the fcc sites based on ab initio... structure of alkanethiols on Au 111 based on an accurate force ...

  

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

 

Collection: Materials Science

 
72 Automating first-principles phase diagram calculations
 

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

  

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

 

Collection: Materials Science

 
73 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

 
74 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

 
75 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

 
76 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

 
77 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

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

Summary:  the core dislocation structures and slab size for the ab initio simulations. The Si-Si, Si-C and C- C... in ab initio calculations. The ab initio MD [13] simulations were performed in the frame of density... observed that the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
79 i#######i#### #########i#
 

Summary:  /E molecules. Only ab initio MD simulations can correctly reflect all the polarizati­ on e#ects, changes... #ects in hexagonal ice for Na + and Cl - ions [11]. The aim of this study is to apply the ab initio simulations... of ab ...

  

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

 

Collection: Physics

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

Summary:  /E molecules. Only ab initio MD simulations can correctly reflect all the polarizati- on effects, changes... effects leads to correct hydration structure of Cl- ion obtained by means of ab initio simulations... complete- ly different behavior of Na+ and Cl- ions at ...

  

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

 

Collection: Physics


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

Summary:  be used to predict quickly for any coverage. Ab initio simulations in combination with the depolarization... Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

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

Summary:  of both liquid and crystalline iron. 2. Quantum mechanical simulations Ab initio simulations are based... performed using Vienna ab initio simulation package (VASP). In VASP the electronic ground state is cal... the melting temperature of a ...

  

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

 
83 A DFT nanostructure calculation Lin-Wang Wang
 

Summary:  initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... processors/times (for one typical project): (1) VASP: 2000 processors, 100 hours for ab initio MD (2) Petot... /NERSC large scale ...

  

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

 

Collection: Materials Science

 
84 Towards a Unified Framework for Interatomic Potential Development
 

Summary:  Roadmap Single element parameters Other parameters Ab initio values Scripts for assessing properties #12... with ab initio/experimental values. He in Octahedral Site #12;February 27-March 3, 2011 ­ San Diego... : Uncertainty Analysis 1000 optimal Fe potentials were generated using a +/- 2% uncertainty in ...

  

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

 

Collection: Engineering

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

Summary:  . The computational task is thereby greatly simplified. Whereas ab­initio simulations are limited to a few hundred... ­ lated times of the order of nanoseconds [2], which also makes them infeasible for ab­initio simulations... potentials. Thus, the force matching method allows to make use of the results of ...

  

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

 

Collection: Physics

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

Summary:  . The computational task is thereby greatly simplified. Whereas ab-initio simulations are limited to a few hundred... times of the order of nanoseconds [2], which also makes them infeasible for ab-initio simulations. While... potentials. Thus, the force matching method allows to make use of the results of ...

  

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

 

Collection: Physics

 
87 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

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

Summary:  to a system in an ab initio simulation. It is more convenient to convert solvent into sol- ute, which means... and vA involves ab initio molecular dynamics simulations on the pure solvent, and presents no problem... at present because of the need to perform ...

  

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

 
89 Reply to Comment on: Study of Cc and C6 with threshold photodetachment spectroscopy and autodetachment spectroscopy
 

Summary:  of an ab initio calculation of the vibrational frequencies of Cg. Their cal- culated frequencies... is discussed at length in our paper. It is based on (i) the electron affinity, which agrees with the ab initio... with the ab initio value of Martin as well in this ...

  

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

 

Collection: Chemistry

 
90 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

 
91 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  of reference systems for Fe has already been discussed in our recent ab initio simulation work on the high... of hexagonal­close­packed iron are calcu­ lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ...

  

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

 

Collection: Physics ; Geosciences

 
92 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

Summary:  -the-fly non-adiabatic dynamics using TDDFT 8) CECAM workshop on Ab initio simulations in photochemistry... Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., "Ab initio Molecular Dynamics with Quantum... ., "Ab initio molecular ...

  

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

 

Collection: Biology and Medicine ; Chemistry

 
93 List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands.
 

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

  

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

 

Collection: Chemistry

 
94 MULTISCALE MODELING AND SIMULATION FOR MATERIALS PROCESSING Program Manager
 

Summary:  ) Application of MD and MD/MC simulations of nanoindentation and nanotension using potentials developed from ab... MULTISCALE MODELING AND SIMULATION FOR MATERIALS PROCESSING Program Manager Dr. Craig Hartley Air... critical issues involved in multiscale, multiphenomena material modeling - theory and ...

  

Source: Ghajar, Afshin J. - School of Mechanical and Aerospace Engineering, Oklahoma State University

 

Collection: Engineering

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

Summary:  to that of the crystal.67,68 Ab initio molecular-dynamics simulations of quenching a 64-atom liquid predict almost 97... , in the following we compare our results only with experiments and ab initio simulations. The pair... in ab ...

  

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

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

Summary:  the results obtained by the fit of GIXD experiments and the ab initio simulations shows that the main... Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
98 Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder
 

Summary:  in materials science and a key early step in computational materials design. Ab initio simulation methods... of the space of possible structures with full ab initio simulations is not possible, and ground state searches... Data Mining Approach to ...

  

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

 

Collection: Materials Science

 
99 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels
 

Summary:  challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio computational method that is based... for electrokinetic flow dynamics including ab-initio descriptions of ionic fluid-surface interactions

  

Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collection: Engineering

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

Summary:  /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... force ab initio calcula- tions using ...

  

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

 

Collection: Chemistry


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