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Sample search results for: ab initio dynamic

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1 Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling
 

Summary:  .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of ...

  

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

 

Collection: Engineering

 
2 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... ;Dynamics: Langevin simulations Acceleration Deterministic force Friction ...

  

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

 

Collection: Physics

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

Summary:  be completely avoided by direct ab initio molecular dynamics simulations on coexisting solid and liquid; however... 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 ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  be completely avoided by direct ab initio molecular dynamics simulations on coexisting solid and liquid; however... 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 ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
5 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

  

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

 

Collection: Computer Technologies and Information Sciences

 
6 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... " Featured Speaker James Skinner (University of Wisconsin) "Water and peptides: Structure ...

  

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

 

Collection: Chemistry

 
7 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

 
8 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:  unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , 11169- 11186 (1996). 7. Alfe, D. Ab-initio molecular dynamics, a simple algorithm for charge... . Parameter-free ab initio techniques ...

  

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

 

Collection: Physics ; Geosciences

 
9 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... ) that are needed in dynamics cal- culations. Secondly, the task of Ðtting the calculated ab initio data to a global... in the Ðtting of ab ...

  

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

 

Collection: Chemistry

 
10 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... of OH groups in kaolinite and dickite. Ab initio molecular dynamics study, American Mineralogist, 86... at 700K. Ab initio molecular ...

  

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

 

Collection: Physics ; Materials Science

 
11 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could... . Although, both ab initio quantum chemistry and quantum dynamics cal- culations, especially the latter, have... in the current chain of ab ...

  

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

 

Collection: Chemistry

 
12 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... will be covered in depth. Techniques based on classical mechanics (molecular mechanics, molecular dynamics

  

Source: Seldin, Jonathan P. - Department of Mathematics and Computer Science, University of Lethbridge

 

Collection: Mathematics

 
13 "Probing the Molecular and Chemical Properties of Acids at Water Surfaces"
 

Summary:  . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular... dynamics calculations. We find that nitric acid orients and bonds to a water surface in a way

  

Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon

 

Collection: Chemistry

 
14 Weiwei Mou HW1 CSCI653 About myself
 

Summary:  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 problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ...

  

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

 

Collection: Engineering ; Computer Technologies and Information Sciences

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

Summary:  with ab initio results is not useful for the test purpose be- cause quantum dynamics calculation... were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab ...

  

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

 

Collection: Chemistry

 
16 Recent Developments in ab initio Thermodynamics
 

Summary:  /pseudopotential/plane-wave method, first formulated by Car and Parrinello [21] as a way of performing ab initio molecular dynamics... , and performing the in- tegral numerically. The evaluation of U - U0 is done by ab initio molecular dynamics... , with the density ...

  

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

 

Collection: Physics ; Geosciences

 
17 Zentrum fr Rechnergesttzte Forschungsmethoden in den
 

Summary:  Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;... .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... Dynamics Group we are aiming to develop novel computational methods to study complex many-body systems

  

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

 

Collection: Mathematics

 
18 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:  results. This approach will open the way to the ab initio molecular dynamics description of reactions... to calculate the dynamics of the nuclei which move according to ab initio forces. It is by now well known... the application of ab ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: 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 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


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21 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... profile in ab initio molecular-dynamics simulation of the coexisting solid and liquid W for time = 20 ps... temperature is within 7% of the experimental ...

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
24 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... Accurate Static and ...

  

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

 

Collection: Materials Science

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

Summary:  is in general suppressed.17,18 One difficulty related to the use of ab initio Hamilton dynamical methods... ., Vol. 113, No. 12, 22 September 2000 Iftimie et al. #12;dynamics.20 However, the use of an ab initio... mechanics based distri- bution was utilized to propose ...

  

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

 

Collection: Chemistry

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

Summary:  sparse ab initio data. PES govern reaction dynamics, and the availability of a continuous PES function... to ~2-3 data per dimension) ab initio samples which are expensive to compute. We develop Neural Network

  

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

 

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

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

Summary:  complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be less accurate than ...

  

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

 

Collection: Physics ; Materials Science

 
28 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

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

Summary:  -root-mean-square displacement (rmsd) of 0.45 °A, and our direct ab initio molecular- dynamics calculations confirm this value... , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for 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

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
31 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  , including transition metals, reliance on parametrized models is now unnecessary. With ab initio molecular-dynamics... data and other experiments. Recently, we reported ab initio molecular dynamics simulations14... Uref . We have demonstrated the excellence of this ...

  

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

 
32 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... whenever they are needed during a dynamics calculation. While much progress has been made in ab initio... molecular dynamics methods, and useful ...

  

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

 

Collection: Physics ; Chemistry

 
33 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

 
34 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

 
35 The Role of Structure, Energy Landscape, Dynamics, and Allostery in the Enzymatic Function of Myoglobin
 

Summary:  in cardiac and skeletal muscle. Our model is supported by an ab initio QM model of CO binding to myoglobin... The Role of Structure, Energy Landscape, Dynamics, and Allostery in the Enzymatic Function... present a model which relates structure, dynamics, energy landscape, and function. These studies suggest

  

Source: Groves, John T. - Department of Chemistry, Princeton University

 

Collection: Chemistry

 
36 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

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

Summary:  on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ...

  

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

 

Collection: Materials Science

 
38 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

Summary:  PerSPACE Centre. References Alfe, D. 1999 Ab initio molecular dynamics, a simple algorithm for charge... . B., Ahuja, R. & Johansson, B. 2000 Quasi- ab initio molecular dynamic study of Fe melting. Phys. Rev... The ab initio ...

  

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

 

Collection: Chemistry ; Geosciences

 
39 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... to extended {311} defects is derived from the ab ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  dynamics --- cf. available ab initio potential energy surfaces for H 3 (molecule plus open­shell atom) 1... 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 ...

  

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

 

Collection: Physics


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

Summary:  carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... ADMP a reliable alter- native in performing ab initio molecular dynam- ics of chemically reactive... , which are in turn parameter- ized from electronic ...

  

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

 

Collection: Chemistry

 
42 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... machine at the UCL HiPerSPACE Centre. References Alfµe, D. 1999 Ab initio molecular dynamics, a simple... of the Earth's core 1243 Belonosko, A. B., Ahuja, R. & ...

  

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

 
43 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

 
44 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

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

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

  

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

 

Collection: Physics

 
46 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

 
47 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... . For example, in ab initio dynamics, a trajectory dictates where information on the PES is needed next... automatic procedures for ab ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
48 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... is carried out in a more dynamic environment. For example, in ab initio dynamics, a trajectory dictates where... automatic procedures ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
49 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:  of the ab initio liquid very well and its dynamics reasonably well. It will be asked whether the same... , choice of ab initio method, and split between core and valence states. At present, ab initio dynamical... IRON A. A ...

  

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

 

Collection: Physics ; Geosciences

 
50 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... ) Photoinduced dynamics in short peptides 16:00 - 16:15 : Coffee break ...

  

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

 

Collection: Physics

 
51 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... ) Photoinduced dynamics in short peptides 16:00 - 16:15 : ...

  

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

 

Collection: Physics

 
52 The Reaction Path in Chemistry: Current Approaches and Perspectives
 

Summary:  concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen... . Some contributions reveal the progress made in interface ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

 
53 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... . The newly developed EAM potentials reproduce the ab-initio dynamics much better than previously used pair... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ...

  

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

 

Collection: Physics

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

Summary:  Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ...

  

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

 

Collection: Materials Science

 
55 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

 
56 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

  

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

 

Collection: Chemistry

 
57 ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois
 

Summary:  and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential... and materials design. Extensive knowledge of parallel computing applied to molecular dynamics in gas phase

  

Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
58 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

 
59 Publications 1. Optical limiting properties of CdS nanowires, Muthukumar Sai, J. Reppert, C.S. Sandeep, S.
 

Summary:  -methylaniline in the S0 and S1 states studied by ab initio calculations and resonant two-photon ionization spectroscopy W... structure and vibrations of p-diaminobenzene studied by ab initio calculations. W.B.Tzeng and K.Narayanan, J... , C6D5NHD and C6D5ND2 in the S1 state by ab ...

  

Source: Preyer, Norris - Department of Physics and Astronomy, College of Charleston

 

Collection: Physics

 
60 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ...

  

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

 

Collection: Physics ; Chemistry


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

Summary:  . Furthm˜uller, Structure and dynamics of dye molecules. An ab initio molecular­dynamics study, submitted... to Surf. Rev. Lett. (1998). [4] A. Bifone, H. J. M. de Groot, and F. Buda, Ab initio molecular dynamics... ˜ugel, and P. Entel, ...

  

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

 

Collection: Physics

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

Summary:  . Furthm¨uller, Structure and dynamics of dye molecules. An ab initio molecular-dynamics study, submitted... to Surf. Rev. Lett. (1998). [4] A. Bifone, H. J. M. de Groot, and F. Buda, Ab initio molecular dynamics... . Buß, Interconversion ...

  

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

 

Collection: Physics

 
63 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 ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... to perform ab ...

  

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

 

Collection: Chemistry

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

Summary:  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 ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
66 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

 
67 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

Summary:  Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., "Ab initio Molecular Dynamics with Quantum... ., "Ab initio molecular dynamics for molecules with variable numbers of electrons", Phys. Rev. Lett., 88... -the-fly non-adiabatic dynamics ...

  

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

 

Collection: Biology and Medicine ; Chemistry

 
68 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... of the coupling constant using constant-temperature ab initio molecular dynamics AIMD generated by U . Provided... ...

  

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

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

Summary:  . If no more than four atoms Copyright by Science in China Press 2004 #12;Ab-initio molecular dynamics... dependent on Copyright by Science in China Press 2004 #12;Ab-initio molecular dynamics simulation on nano... disappears at 1.1 GPa. Copyright by Science in China Press 2004 ...

  

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

 

Collection: Materials Science ; Physics

 
70 THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA-TORY AND AB INITIO STUDY
 

Summary:  THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA- TORY AND AB... 02138. Millimeter wave spectroscopy and ab initio calculations are used to explore the potential energy... INITIO STUDY ALDO J. APPONI, LUCY M. ZIURYS, Department of Chemistry, Department ...

  

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

 

Collection: Physics ; Chemistry

 
71 246 List Of Abbreviations List Of Abbreviations
 

Summary:  246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... Dedicated Configuration Interaction DFT Density Functional Theory DRF Direct Reaction Field DMFT ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

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

Summary:  /mole) required for reaction dynamics. The ab initio energy computations of Boothroyd et al. 1 enabled analytic H... 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 ...

  

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

 

Collection: Physics

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

Summary:  and ab initio values.) The use of ab initio molecular dynamics based on density- functional theory (DFT... . Ab initio molecular dynamics study of ®rst-order phase transitions: melting of silicon. Phys. Rev... ...

  

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

 

Collection: Materials Science ; Geosciences

 
74 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

 
75 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

 
76 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:  .; Photodissociation dynamics of ethylsilane: ab initio and RRKM study. J. Chem. Phys. 1988, 88, 3736-3746. 103... .; Olivucci, M.; Robb, M. A.; Schlegel, H. B.; Ab Initio Photoisomerization Dynamics of a Simple Retinal... , X.; Millam, J. M.; Schlegel, H. B. ...

  

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

 

Collection: Chemistry

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

Summary:  Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 Abstract It is shown how ab initio... with ab initio values for the impurity molar volumes in 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

 
78 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

 
79 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

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

Summary:  , No. 1 (2004) 43­49 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full ab ...

  

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

 

Collection: Chemistry


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81 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

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

Summary:  to obtain the true thermo- dynamic of a material. In the past, however, when ab initio approaches were less... 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 ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
83 Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics
 

Summary:  from ab initio molecular dynamics Xiaohu Li and Srinivasan S. Iyengar, Department of Chemistry, Indiana... in the protonated and hydroxide water clusters using ab initio molecular dynamics, inclusive of nuclear quantum... molecular dynamics (Born ...

  

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

 

Collection: Chemistry

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

Summary:  Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be calculated easily using ab initio calculations and fitting ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
85 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... temperatures. Because of advances in computer power, it is now possible to perform ab initio molecular dynamics... be modelled accu- rately by quantum mechanical methods. ...

  

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

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

Summary:  Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ...

  

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

 

Collection: Physics

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

Summary:  structural and elec- tronic properties, we performed a combined classical and ab initio molecular dynamics... and stoichiometry, via classical and ab initio Molec- ular Dynamics (MD) methods in order to get the most stable... hal-00171009,version1-11Sep2007 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  diÆculty related to the use of ab-initio Hamilton dynamical methods is that analytical derivatives... dynamics 19 or multiple-time scale molecular dynamics. 20 However, the use of an ab-initio potential, which... distribution was utilized to propose up- dates in an ...

  

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

 

Collection: Chemistry

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

Summary:  that are accessible in practice. Abbreviations used in this figure: AIMD, ab initio molecular dynamics; DFT, density... -workers,22,23 dubbed "macroscopic atomistic ab initio dynamics" (MAAD), couples FEM with an atomistic region... - tive, ab ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ...

  

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

 

Collection: Physics ; Chemistry

 
91 Mo.12.12.2011 Dr. Pasquale Pavone
 

Summary:  first-principles methods, I will highlight the perturbative ab-initio approach. Finally, I will show how... , Fakultät Physik in memoriam Prof. Dr. Ulrich Schröder Lattice dynamics (but not only!) from past to future... Lattice dynamics is one of the most developed and investigated subjects of solid state physics. Indeed

  

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

 

Collection: Environmental Sciences and Ecology

 
92 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  ]. With ab­initio molecular dynamics, DFT calculations can also be performed on the liquid state, and we have... 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 ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  for mantle dynamics. Ab initio data for the elastic moduli of perovskite together with an iron correction... models of mantle dynamics. We tested high pressure and temperature data from ab initio calcu- lations... initio calculations of density ...

  

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

 

Collection: Geosciences

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

Summary:  and vA involves ab initio molecular dynamics simulations on the pure solvent, and presents no problem... XA vX vA . The liquid is treated by ab initio molecular dynamics in which the pres- sure for a given... is an approximation justified by the high pressure even for ...

  

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

 
95 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... for electrokinetic flow dynamics including ab-initio descriptions of ionic fluid-surface interactions... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio ...

  

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

 

Collection: Engineering

 
96 London Centre for Nanotechnology University College London
 

Summary:  . This will mainly involve the development and application of ab initio path integral molecular dynamics techniques... . Main duties & responsibilities · To develop and employ molecular dynamics, ab initio molecular dynamics... , ...

  

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

 

Collection: Chemistry

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

Summary:  of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab initio compounds. The remainder of the paper progresses... as follows. Af- ter a discussion of the HT methodology and library, sys- tems without ...

  

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

 

Collection: Materials Science

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

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

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

Summary:  al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... ) Quasi-Ab Initio Molecular Dynamic Study of Fe Melting. Physical Review Letters, 84, 3638 ­3641. Birch, F... , S. and Baroni, S. (2000) 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

 
100 Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations
 

Summary:  al. References 1] T.A. Arias, M.C. Payne and J.D. Joannopoulos, Ab initio molecular dynamics... , Ab initio molecular-dynamics study of defects on the reconstructed Si(001) surface, Physical Review... tech- niques for ab ...

  

Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT)

 

Collection: Computer Technologies and Information Sciences


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