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Sample search results for: ab initio md

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

Summary:  Using an Ab Initio MD Model." 2007 ASME International Mechanical Engineering Congress and Exposition... .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using ...

  

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

 

Collection: Engineering

 
2 Weiwei Mou HW1 CSCI653 About myself
 

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

  

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

 

Collection: Engineering ; Computer Technologies and Information Sciences

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

Summary:  #12;AB INITIO MD OF SURFACE CHEMISTRY 245 frozen. Currently, the highest number of dimensions... #12;AB INITIO MD OF SURFACE CHEMISTRY 249 isothermal simulations did not yield even initial formation... to fluorine gas in an ab ...

  

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

 

Collection: Chemistry ; Materials Science

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

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

  

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

 

Collection: Physics

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

Summary:  the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... . 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 ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
6 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... mesoplasticity. Various tasks involved in this project include: (1) Material response at nanolevel using MD... and MD/MC simulations; (2) Scaling laws from nanolevel, via ...

  

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

 

Collection: Engineering

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

Summary:  events. In direct ab initio MC or MD simulations of such systems, very few activated processes... nuclei centroid ab initio dis- tribution as an importance function. Standard ab initio MD approaches do... Efficient ...

  

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

 

Collection: Chemistry

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

Summary:  : a DFT Study. Phys. Chem. Chem. Phys., submitted. 71. L. Benco, T. Bucko, J. Hafner, Ab initio MD free... . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  they vary within 50 K. So we believe that this direct ab initio MD simulation can obtain a reasonable... and liquid at a given pressure. The initial atomic configuration for ab initio MD simulation... /ps. The instantaneous temperatures and volumes versus the ...

  

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

 

Collection: Physics ; Geosciences

 
10 Recent Developments in ab initio Thermodynamics
 

Summary:  over configura- tion space was performed by ab initio molecular dynamical (MD) simulation. Here... Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab ...

  

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

 

Collection: Physics ; Geosciences

 
11 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

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

Summary:  . Umbrella sampling techniques can be used to reduce the correlation time of the ab initio MD simulation... for acceptance. An equally good solution is to combine importance sampling with ab initio MD when accurate... Using a classical potential as an efficient ...

  

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

 

Collection: Chemistry

 
13 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... we did? 528 CdS substrate ...

  

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

 

Collection: Materials Science

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

Summary:  overcome these limitations. Recently, researchers have developed a novel ab initio MD method called... . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio ...

  

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

 

Collection: Chemistry

 
15 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  cannot work there. Time-averaged atom density maps calculated with ab-initio MD as well as classical MD... and well indentifiable. With ab-initio MD and with EAM potentials, all spots are somewhat smoother than... by ab-initio simulations. Keywords: Diffusion; ...

  

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

 

Collection: Physics

 
16 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... no extra parameter is introduced. One can easily extend the above derivation to Ab-initio MD. In the scheme... and temperature with time (fig. 1). The results of 7¤A cluster from ...

  

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

 

Collection: Materials Science ; Physics

 
17 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

 
18 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  principles. Nevertheless classical MD can provide structural data, which can be used in ``ab initio... configurations as input values for the ab initio energy determination. It confirms the accuracy of the MD AIREBO... molecular dynamics and ab ...

  

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

 

Collection: Chemistry ; Materials Science

 
19 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... Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
20 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


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21 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

 
22 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

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

Summary:  The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ...

  

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

 

Collection: Chemistry ; Geosciences

 
24 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

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

Summary:  and stoichiometry, via classical and ab initio Molec- ular Dynamics (MD) methods in order to get the most stable... in ab initio calculations. The ab initio MD [13] simulations were performed in the frame of density... ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  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 field developed from ab initio quantum... important term in the force field. To study the Au­S interaction, Sellers et al.24 ...

  

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

 

Collection: Materials Science

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

Summary:  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 field developed from ab initio quantum... important term in the force field. To study the Au­S interaction, Sellers et al.24 ...

  

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

 

Collection: Materials Science

 
28 Rustam Z. Khaliullin University of Zrich
 

Summary:  of atoms 10 100 1000 10000 100000 1000000 wallclocktimeper1psMD[sec] Ab Initio Neural Network #12;Timing... 1e+07 1e+08 1e+09 1e+10 1e+11 wall-clocktimeper1psMD[sec] Ab Initio Neural Network #12;Conclusions... using Newton`s equation of motion 105-109 cycles! ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
29 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
30 (ET)2MM'(SCN)4 [M = K, Rb, Cs, NH4 M' = Hg, Zn] (ET)2MM'(SCN)4 [M = K, Rb, Cs, NH4 M' = Hg, Zn]
 

Summary:  - #12;50 ab initio DFT - KKR ab initio MO ab initio MO - 3D-RISM/MD... ...

  

Source: Mizoguchi, Kenji - Department of Physics, Tokyo Metropolitan University

 

Collection: Physics ; Materials Science

 
31 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

 
32 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

 
33 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

 
34 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

 
35 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

 
36 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

Summary:  . Title: Ab initio excited state MD study of photochemical processes in gas phase and solution using TDDFT... spectroscopy University of Rome, La Sapienza, Rome, Italy. 2-4 April 2007. Title: Ab initio excited state MD... Publications 1) Tapavicza E., Tavernelli I., ...

  

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

 

Collection: Biology and Medicine ; Chemistry

 
37 Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1
 

Summary:  of liquid water. Whereas the latter is supported by recent MD simulations with an ab initio based force... to Ref. [24]. Ab initio MD simulations are performed within VASP, using a 64 molecule unit cell at T 298... results support the conventional fourfold ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
38 Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2
 

Summary:  ). For the high-T portion, we took one snapshot of each structure at the end of a short ab-initio MD run. Typi... Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 C. L. Henley,1... By fitting to a database of ab-initio forces and energies, we can extract pair potentials for ...

  

Source: Henley, Christopher L. - Department of Physics, Cornell University

 

Collection: Physics ; Materials Science

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

Summary:  the correlation time of the ab-initio MD simulation substantially, but usually a separate simulation is required... importance sampling with ab-initio MD when accurate calculation of the forces is possible. We have... Using a classical potential as an eÆcient importance function for sampling from an ...

  

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

 

Collection: Chemistry

 
40 i#######i#### #########i#
 

Summary:  /E molecules. Only ab initio MD simulations can correctly reflect all the polarizati­ on e#ects, changes... In this study we investigated by ab initio MD computer simulations the behavior of Na + and Cl - ions in bulk... SURFACE: AB ...

  

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

 

Collection: Physics


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41 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... In this study we investigated by ab initio MD computer simulations the behavior of Na+ and Cl- ions in bulk ice... ' & $ % T.Bryk, I.Klevets SOLUTE IONS ...

  

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

 

Collection: Physics

 
42 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:  [1] with ab initio simulations. The Hugoniot curves from PIMC [4] and DFT-MD [5,6] are in fairly good... of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... calculate the equation of state of dense deuterium with two ...

  

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

 

Collection: Physics ; Materials Science

 
43 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

 
44 The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
 

Summary:  ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... to ab initio charge distributions on a representative set of finite clusters. The nonelectrostatic... -volume curves for cubic, tetragonal, orthorhombic and rhombohedral. The ab ...

  

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

 

Collection: Materials Science

 
45 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

 
46 MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES
 

Summary:  , Las Vegas, NV "Defect-Induced Decomposition in Shocked Energetic Materials: Ab Initio Study" Friday... ) National Institute of Health, National Institute of Child Health and Human Development Bethesda MD 20892... National Institute of Standards and Technology Gaithersburg, MD, 20899-8500 "Does Glass Fracture

  

Source: Rubloff, Gary W. - Institute for Systems Research, University of Maryland at College Park

 

Collection: Materials Science

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

Summary:  Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio methods have long been recognized as a viable ...

  

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

 

Collection: Materials Science

 
48 JOURNALDE PHYSIQUEIV ColloqueC4, suppl6ment au Journal de Physique III,Volume 5, mai 1995
 

Summary:  possibility of includingmore realistic ab-initio potentials. Ab-initio potentials could be obtainedby... then be used to generate ab-initio potentialsdirectly for all short range interactions... reactionsrates in energetic materials is also discussed. Finally, the future potential of MD techniquesfor

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
49 1 INTRODUCTION Theories of the mineral-water interface or electrical
 

Summary:  com- ponents. The ab initio structures and force fields were used as the basis of MD simulations... from the ab initio calculations and MD simu- lations were useful in adjusting parameters of the MUSIC... the ab initio ...

  

Source: South Bohemia, University of - Faculty of Science

 

Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology

 
50 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

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
52 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

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

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Materials Science ; Physics

 
54 Molecular Simulation Study of Alkyl Monolayers on Si(111) Luzheng Zhang
 

Summary:  3.1. Ab Initio and Molecular Mechanics Calcula- tions. The UFF of CERIUS2 was used in all MM and MD... . Conclusions Molecular simulations (MM and MD) and ab initio QC calculations were performed to study molecular... usedinthiswork.Itwas found thattheUFFcanreproduce ...

  

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

 

Collection: Materials Science

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

Summary:  , or even Ab Initio methods can be accomplished by molecular dynamics (MD) with accurate all-atom physical... An Overview of Protein Structure Prediction: From Homology to Ab Initio Final Project For Bioc218... , comparative modeling, threading or fold recognition, and ...

  

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

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
57 Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler
 

Summary:  Potfit: e#ective potentials from ab­initio data Peter Brommer and Franz G˜ahler Institut f... to #12; Potfit: e#ective potentials from ab­initio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with ab­initio cohesive energies and stresses [5, 6

  

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

 

Collection: Physics

 
58 Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler
 

Summary:  Potfit: effective potentials from ab-initio data Peter Brommer and Franz G¨ahler Institut f... to #12;Potfit: effective potentials from ab-initio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with ab-initio cohesive energies and stresses [5, 6

  

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

 

Collection: Physics

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

Summary:  verified also with ab­initio relaxations. In a second step, finite temperature MD simulations were... yet. Based on this proposal, Nozawa and Ishii [8, 9] have computed with ab­initio methods the energies... for large supercells. Ab­initio simulations can therefore not directly be used for analysing the ...

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Physics


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

Summary:  .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... behaviour at core pressures, and ab initio estimates of the high ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

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

Summary:  agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... potential models and advanced ab initio calculations. ...

  

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

 

Collection: Physics ; Materials Science

 
63 Protein Simulations in Confined Environments Murat Cetinkaya1
 

Summary:  , Pennsylvania State University, University Park, 16802, PA Keywords: Elastic Network Model, Ab initio... , such as elastic network model. At the atomic interaction level, we used ab initio simulations to calculate... -8 In this paper, we combined coarse-grained molecular dynamics simulations with ...

  

Source: Demirel, Melik C. - Department of Engineering Science and Mechanics, Pennsylvania State University

 

Collection: Materials Science

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

Summary:  Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... (GIXD), and (ii) computationally, by comparison with the results obtained from ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
65 AUGUSTUS as ab initio method Mario Stanke
 

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

  

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

 

Collection: Biotechnology

 
66 arXiv:cond-mat/0102184v110Feb2001 A new constant-pressure molecular dynamics method for finite system
 

Summary:  Energy(eV/atom) static calc. MD at 0K MD at 300K ab-initio calc. -7.40 -7.30 -7.20 Enthalpy(eV/atom) static calc. MD at 0... of a carbon nan- otube, and small Ni particles, its extension to ab - initio molecular dynamics method... suggests the atomic relaxation ...

  

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

 

Collection: Materials Science ; Physics

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

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

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
69 Structural, mechanical, and vibrational properties of Ga1xInxAs alloys: A molecular dynamics study
 

Summary:  and ab initio molecular- dynamics MD simulation studies of the Ga1 xInxAs (0 x 1) alloys. We investigate... effects are negligible. We have also performed ab initio MD simulations for a 216-atom system... included the ab ...

  

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

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
70 This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a
 

Summary:  into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... feature of ab initio approaches is that they ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
71 Physics of the Earth and Planetary Interiors 152 (2005) 6777 The axial ratio of hcp iron at the conditions of the
 

Summary:  ab initio MD calculations (open diamonds) at 6.97 °A3. We now return to the question of quantum... sampling Fig. 6. Comparison of ab initio MD (heavy curves) and harmonic (light) results for the stress 33... the equilibrium axial ratio by more than about 0.01. We ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
72 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

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

Summary:  of efficient charge density mixing schemes. Thermal configurations and nuclear trajectories of ab initio MD... for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab ...

  

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

 

Collection: Chemistry

 
74 Aluminium diffusion in decagonal quasicrystals S. Hocker and F. Gahler
 

Summary:  for classical MD (left half) and ab-initio MD (right half), averaged over 100ps, for one supertile hexagon (25... of one supertile hexagon (25 atoms) with both ab-initio MD and classical MD, under precisely the same... . There is only one systematic difference: in ...

  

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

 

Collection: Physics

 
75 Aluminium di#usion in decagonal quasicrystals S. Hocker and F. Gahler
 

Summary:  (left half) and ab­initio MD (right half), averaged over 100ps, for one supertile hexagon (25 atoms... of one supertile hexagon (25 atoms) with both ab­initio MD and classical MD, under precisely the same... . There is only one systematic di#erence: in ab­initio ...

  

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

 

Collection: Physics

 
76 Length Scales at which Classical Elasticity Breaks Down for Various Materials R. Maranganti and P. Sharma*
 

Summary:  described above, namely, empirical lattice dynamics, ab initio lattice dynamics [15], and empirical NVT MD... MD simulation method. For Si, we have em- ployed all the three methods, i.e., ab initio and empirical... lattice dynamics and empirical ...

  

Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston

 

Collection: Materials Science ; Engineering

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

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

  

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

 

Collection: Biology and Medicine ; Chemistry

 
78 Comment on ``Theoretical evaluation of hydrogen storage capacity in pure carbon nanostructures'' J. Chem. Phys. 119, 2376 ,,2003...
 

Summary:  compared with our ab initio MD results for 9,9 nanotubes2 . The calculated distribution of the longitu... we undertook the ab initio MD simulations since the adsorption process is highly dynamic. As such... studies. We believe this is be- cause ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Physics

 
79 Tara Watkins Biochem 218
 

Summary:  of the target protein is based on the structure of these previously resolved template proteins. Ab initio... drugs. In the case of ab initio methods, considerably more effort is required before they reach even... topological prediction to further improve the accuracy of the predicted structure. In the case ...

  

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

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
80 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) 25072514 PII: S0953-8984(04)76291-8
 

Summary:  in the liquid state. #12;Ab initio MD of Al­Si liquid alloy 2509 0 1000 2000 time (fs) 0 10 20 MSD( 2 ) 0.4 0... -k·rµ 2 (5) #12;Ab initio MD of Al­Si liquid alloy 2511 0 2 4 6 8 10 k ( -1 ) 0 1 2 3 S(k) 0 2 4 6 8 10 0... factor (as shown in figure 5). ...

  

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

 

Collection: Materials Science ; Physics


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81 Ab initio Protein Structure Prediction Using Pathway Models Xin Yuan, Yu Shao, and Christopher Bystroff
 

Summary:  1 1 Ab initio Protein Structure Prediction Using Pathway Models Xin Yuan, Yu Shao, and Christopher... Bystroff Department of Biology, Rensselaer Polytechnic Institute, Troy, NY12180 Abstract Ab initio... /propagation-based rules. The new method was used for ab initio ...

  

Source: Bystroff, Chris - Department of Biology, Rensselaer Polytechnic Institute

 

Collection: Biotechnology ; Biology and Medicine

 
82 INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 14 (2006) 721731 doi:10.1088/0965-0393/14/4/013
 

Summary:  electron that reproduces ab initio electronic structure calculations. This approach offers the possibility... that accurately reproduces the `true' valence densities, obtained from ab initio calculations, in the regions... the ab initio density of the ground-state ...

  

Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Physics ; Materials Science

 
83 Teaching Computational Materials Science for Nanoscale Science and Engineering S.C. Glotzer1a,b
 

Summary:  , LAMMPS, Cerius2. Car-Parinello ab initio MD. 5. Collision dynamics for hard spheres, Brownian dynamics... these codes as demos to demonstrate the use of certain simulation techniques, such as MD, DPD, and ab initio... mechanics or statistical mechanics. These two ...

  

Source: Glotzer, Sharon C. - Department of Chemical Engineering, University of Michigan

 

Collection: Materials Science

 
84 Subscriber access provided by HARVARD UNIV The Journal of Physical Chemistry C is published by the American Chemical
 

Summary:  report an ab initio molecular dynamics (MD) simulation study on Cu agglomeration on WN(001) surface. We... . Upon structural relaxation, we performed ab initio molecular dynamics (MD) simulations for duration... saturated. We next performed an ab ...

  

Source: Gordon, Roy - Department of Chemistry and Chemical Biology, Harvard University

 

Collection: Chemistry ; Materials Science

 
85 Halide adsorption on single-crystal silver substrates: dynamic
 

Summary:  Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Computer Technologies and Information Sciences

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

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

  

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

 

Collection: Chemistry

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

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

  

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

 

Collection: Chemistry

 
89 An Introduction to MolecularAn Introduction to Molecular Dynamics SimulationsDynamics Simulations
 

Summary:  , equilibrium MD simulations Lift the classical (Born-Oppenheimer approximation) limitation ­ Non-classical ab... initio MD simulations (e.g., the DFT-based Car- Parrinello MD) and hybrid QM/MM simulations make possible... in quality from ab ...

  

Source: Mura, Cameron - Department of Chemistry, University of Virginia

 

Collection: Chemistry

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

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

  

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

 

Collection: Materials Science

 
91 Ab initio study of the phase separation of argon in molten iron at high pressures
 

Summary:  ] In summary, our simulations of Fe/Ar liquids at high temperatures and pressures based upon ab initio MD sim... Ab initio study of the phase separation of argon in molten iron at high pressures S. Ostanin,1 D... the lower melting temperatures of Fe obtained from DAC experiments compared ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
92 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

 
93 Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics
 

Summary:  by a 35 ps ab initio MD simulation, of which the last 20 ps were used for data collection and analysis... reported ab initio MD density profile of the water/vacuum interface.12 Examination of the density... Density Oscillations in a Nanoscale Water Film on Salt: ...

  

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

 

Collection: Chemistry

 
94 Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics
 

Summary:  by a 35 ps ab initio MD simulation, of which the last 20 ps were used for data collection and analysis... reported ab initio MD density profile of the water/vacuum interface.12 Examination of the density... of NaCl. In conclusion, an ab ...

  

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

 

Collection: Chemistry

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

Summary:  , the formulation of ab initio molecular dynamics (MD) [2] has permitted key progress in the prediction of finite... of ab initio MD and of electronic struc- ture calculations for condensed systems is based on pseu... structure calculations including finite mag- netic ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
96 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

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

Summary:  . To satisfy all these requirements, we perform long ab initio MD simulations of the solid and the liquid... this information to set the temperature and volume/atom of the ab initio MD simulations that we performed to fit... Ab ...

  

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

 

Collection: Physics ; Geosciences

 
98 INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 12 (2004) S445S459 PII: S0965-0393(04)74402-2
 

Summary:  as thermalization and the remaining 20 ps were used for measurements [24]. Ab initio MD simulations are very time... shock melting 2-phase MD simulation with ab initio temperature experimental pressure Figure 9. Ta... on extensive ab ...

  

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

 

Collection: Materials Science

 
99 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

 
100 Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation
 

Summary:  also complement these ab-initio calculations with traditional Molecular Dynamics (MD) simulations... Mesoscopic Ab-initio / Continuum PN Model MD Simulations Peierls Stress Core Structure Mobility Dislocation... this hybrid ab initio-continuum approach is not fully ...

  

Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles

 

Collection: Materials Science


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