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Sample search results for: ab initio density-functional

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1 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

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

Summary:  , and allowing perhaps the most comprehensive assessment to date of the accuracy of ab initio density functional... few, are largely limited to the fastest and most robust ab initio methods (primarily density... ) 296­301 ...

  

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

 

Collection: Materials Science

 
3 Improved Density Functionals for Water University of Minnesota
 

Summary:  Improved Density Functionals for Water University of Minnesota NSF ITR-0428774 The ubiquitous... attention has focused on using density functional theory (DFT) as a means to study these systems, however... the high expense of these simulations has restricted the choice of available ...

  

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

 

Collection: Chemistry

 
4 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... of Vibrational Energy Levels and Transition Dipole Moments of CO2 molecules by Density Functional Theory... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an ...

  

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

 

Collection: Engineering

 
5 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... functional theory S.J. Mitchell Eindhoven University of Technology Sanwu Wang ...

  

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

 

Collection: Physics

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

Summary:  ., Prediction of geometrical changes in silatranes: an ab initio molecular orbital and density functional theory... of 1-Chlorosilatrane. An Ab Initio Molecular Orbital and a Density Functional Theory Study, J. Comput... , G. ...

  

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

 

Collection: Materials Science ; Chemistry

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

Summary:  -interacting system nn-i = 0 Vtot Density Functional Formalism n = nn-i Vtot = Vext + VH + Vxc Ab Initio calculations... Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility ...

  

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

 

Collection: Materials Science

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

Summary:  Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods... 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 ...

  

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

 

Collection: Physics

 
9 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory

  

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

 

Collection: Mathematics

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

Summary:  , including melting curves, using ab initio methods based on density- functional theory DFT .1­5 In the case... Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  , including melting curves, using ab initio methods based on density- functional theory DFT .1­5 In the case... Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

Summary:  -3712. 39. L. Benco, D. Tunega, J. Hafner, H. Lischka, Ab initio density functional theory applied... -11525. 47. T. Bucko, L. Benco, T. Demuth, J. Hafner, Ab-initio density-functional investigation of the (001... spectroscopy of CO on mordenite: ...

  

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

 

Collection: Physics ; Materials Science

 
13 Weiwei Mou HW1 CSCI653 About myself
 

Summary:  Density Functional Theory (DFT) based ab initio MD to simulate the reaction between hundreds of water... initio molecular dynamics (MD) is based on density function theory (DFT) with the generalized... in Material Science. My research ...

  

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

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
14 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 ...

  

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

 

Collection: Physics ; Geosciences

 
15 Recent Developments in ab initio Thermodynamics
 

Summary:  Chem 77: 871­879, 2000 Key words: ab initio; free energy; statistical mechanics; density functional... Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... the free energy and other thermodynamic functions of solids ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... pseudopotentials for orbital-free density functionals S. Watson, B. J. Jesson, E. A. Carter( ) and P. A. Madden... principles for use with orbital- free density functionals is ...

  

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

 

Collection: Chemistry ; Materials Science

 
17 The Reaction Path in Chemistry: Current Approaches and Perspectives
 

Summary:  . There is an excellent review of geometric optimization methods, together with an outline of density functional theory... . Gradient extremals and their relation to the minimum energy path; W. Quapp et al. Density functional theory... concept to obtain rate constants from ab ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

 
18 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 ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  temperature of tungsten within the framework of density-functional theory using two ab initio approaches... PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab ...

  

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

 

Collection: Physics ; Geosciences

 
20 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry


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21 New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy
 

Summary:  of ab initio methods such as HF (Hartree-Fock) and DFT (density functional method) are typically limited... New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that ...

  

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

 

Collection: Chemistry

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

Summary:  density-functional ab initio total- energy calculations into its algorithm. This approach is expected... . In this paper, we extended the method to link with a density-functional ab initio software, SIESTA. This new... higher than GGA ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

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

Summary:  by ab initio methods here density functional theory, abbreviated DFT and the classical poten- tial... The energies of configurations in the MC simulation were calculated with density functional methods DFT . ab... Efficient ab ...

  

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

 

Collection: Chemistry

 
24 VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces
 

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

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
25 Supporting information for "A one-electron model for the aqueous electron that includes
 

Summary:  potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

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

Summary:  potential underestimated the ab initio probability density function by a large amount see Fig. 5 . In order... initio energies in the simulation are calculated using density-functional theory DFT methods recently... Using a classical potential as an efficient ...

  

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

 

Collection: Chemistry

 
27 Time Dependent Density Functional Theory Applications, limitations and ... new frontiers
 

Summary:  Dielectric function Abs #12;Time-Dependent Density Functional Theory Applications and results: The ETSF... = -1 D Dielectric function Abs EELS #12;Time-Dependent Density Functional Theory Applications... Vtot = Vext + Vind E = -1 D Dielectric function ...

  

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

 

Collection: Materials Science

 
28 246 List Of Abbreviations List Of Abbreviations
 

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

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

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

Summary:  to describe localized bonding (10a­15). For density functional theory (DFT) (16a,b), a periodic slab can... AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics ...

  

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

 

Collection: Chemistry ; Materials Science

 
30 Copyright by SIAM. Unauthorized reproduction of this article is prohibited. MULTISCALE MODEL. SIMUL. c 2008 Society for Industrial and Applied Mathematics
 

Summary:  : PREDICTION OF DISLOCATION NUCLEATION DURING NANOINDENTATION BY THE ORBITAL-FREE DENSITY FUNCTIONAL THEORY... nanoindentation by the orbital-free density functional theory local quasi-continuum method, Multiscale Model... . Simul., 4 (2005), pp. 359­389. [2] O. H. Nielsen and R. M. Martin, Stresses in ...

  

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

 

Collection: Chemistry ; Materials Science

 
31 Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS
 

Summary:  -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations Introduction... , ) = density-response function from perturbation theory Introduction Theoretical Description ...

  

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

 

Collection: Materials Science

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

Summary:  .) Several years ago, Sherman (Sherman 1995) used ab initio calculations based on density functional theory... , 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

 
33 1999 Macmillan Magazines Ltd The melting curve of iron
 

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

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
34 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

 
35 List of publications (status: principal scientist1
 

Summary:  . Vorlaufer Ab initio optical properties of tribological/engineering surfaces Tribol. Lett. 39, 39 (2010). 3... , and L. Szunyogh Time­resolved Dyson equations in the context of time­dependent density­functional theory... . Szunyogh, and P. Weinberger Ab­initio magneto­optical properties of bcc Ni/Ni(100) ...

  

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

 

Collection: Physics ; Materials Science

 
36 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  of melting properties2­8 from ab initio methods based on density-functional theory DFT .15 In DFT, the total... 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

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

Summary:  - ties of 111 screw dislocations in bcc iron with ab initio calculations based on density functional... Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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

  

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

 

Collection: Computer Technologies and Information Sciences

 
39 Introductory Training on Theoretical Spectroscopy
 

Summary:  is to provide attendees with both the theoretical foundations and the knowledge about ab initio calculations... will be presented: on one side, methods based on density functionals and on the other side, methods based on Green... An ETSF training project: experience of an undergraduate student 10h00 - 10h10 ...

  

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

 

Collection: Materials Science

 
40 Announcing the Fourth OF-DFT Symposium at Pacifichem 2010 in the Topic Area of Physical, Theoretical & Computational, on Dec. 19-20.
 

Summary:  , Theoretical & Computational, on Dec. 19-20. Orbital-Free Density Functional Theory and Its Applications... of the kinetic-energy density functional (KEDF). Not until the late 1990's, high-quality orbital-free KEDFs began... -DFT becomes a main-stream ab initio ...

  

Source: Yannouleas, Constantine - School of Physics, Georgia Institute of Technology

 

Collection: Physics


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41 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

Summary:  Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., "Ab initio Molecular Dynamics with Quantum... Transitions Using Time Dependent Density Functional Theory", Phys. Rev. Lett., 98, 023001 (2007). 2... ) Tavernelli I., "Electronic density response of liquid water using time dependent ...

  

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

 

Collection: Biology and Medicine ; Chemistry

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

Summary:  31 (2007) 4­27 Fig. 1. (Color online) General idea behind ab initio simulations within density... 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 ...

  

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

 

Collection: Materials Science

 
43 Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka)
 

Summary:  Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  for the framework laid out in this note to be of practical use to the ab initio density-functional community... initio density functional computations. 2 Conjugate gradient eigenvalue computation 2.1 Conjugate... is the ab ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
45 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:  -dynamics simulations based on density-functional theory and the projector aug- mented wave PAW technique have been used... on density-functional theory DFT 17­19 are becoming increasingly important in the study of materials under... are given in Sec. V. II. METHODS Density-functional theory is a general and extremely widely ...

  

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

 

Collection: Physics ; Geosciences

 
46 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

 
47 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

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

Summary:  the density functional theory [4], one of the most successful ab initio methods able to deal with transition... general ab initio point of view the interactions between the atoms at the local scale and the inherent... elements in a tractable way. More technical ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  Functional Theory," Physical Rev. Letters, no. 55, 1985, pp. 2471­2474. 10. H.B. Schlegel et al., "Ab Initio... . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab ...

  

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

 

Collection: Chemistry

 
50 Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy
 

Summary:  mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... ­molecule interaction energies by using fully quantum ab ...

  

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

 

Collection: Chemistry

 
51 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

 
52 ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O +
 

Summary:  --4]. Density­ functional molecular dynamic simulations [5] suggest that rapid fluctuations between the two... ]. The radial density function from acidic aqueous solu­ tions, as measured by X­ray [7] or neutron diffraction... be useful to have a simple method of calibrating the ...

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

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

Summary:  is technically feasible [6]. Our ab initio methods employ density function- al theory (DFT) implemented using... Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 ...

  

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

 
54 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

 
55 Cited references and selected literature on TDDFT APS March Meeting 2008, New Orleans
 

Summary:  functional theory", P. Elliott, K. Burke, and F. Furche, arXiv:cond-mat/0703590 "Ab initio excitation spectra... Reviews Time-dependent density functional theory, edited by M.A.L. Marques, C.A. Ullrich, F. Nogueira, A... -dependent density ...

  

Source: Burke, Kieron - Department of Chemistry, University of California, Irvine

 

Collection: Physics ; Chemistry

 
56 Stepan Sklenak Department of Theoretical Chemistry
 

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

  

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

 

Collection: Chemistry

 
57 PRB Rapid Comm., 6/15/99 Ab initio prediction of a novel aluminum oxide structure in ultrathin films
 

Summary:  ­1­ PRB Rapid Comm., 6/15/99 Ab initio prediction of a novel aluminum oxide structure in ultrathin... On several metallic substrates, first principles density functional calculations of Al 2 O 3 5­7Å films

  

Source: Jennison, Dwight R. - Surface and Interface Sciences Department, Sandia National Laboratories

 

Collection: Physics ; Materials Science

 
58 The Faculty of Mathematical and Natural Sciences I of Humboldt University Berlin invites applications for a
 

Summary:  equilibrium. Ab-initio approaches are especially relevant - in particular within density functional theory

  

Source: Peters, Achim - Institut für Physik, Humboldt-Universität zu Berlin

 

Collection: Physics

 
59 Mo.12.12.2011 Dr. Pasquale Pavone
 

Summary:  dynamics, paying special attention to the methods based on the density-functional theory. Among various... first-principles methods, I will highlight the perturbative ab-initio approach. Finally, I will show how

  

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

 

Collection: Environmental Sciences and Ecology

 
60 Mechanical engineering Department Seminar
 

Summary:  of mechanical deformation. The results are based on primarily atomistic simulations (density-functional... -theory based ab initio, classical molecular dynamics, and kinetic Monte Carlo simulations), which are aug

  

Source: Cleveland, Robin - Department of Aerospace and Mechanical Engineering, Boston University

 

Collection: Engineering


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61 Mechanical engineering Department Seminar
 

Summary:  are based on primarily atom- istic simulations (density-functional-theory based ab initio, classical

  

Source: Cleveland, Robin - Department of Aerospace and Mechanical Engineering, Boston University

 

Collection: Engineering

 
62 Seminar Lecture at Northern Illinois University Engineering Building -EB Event Room 354
 

Summary:  , nanoconjugates, nanoparticles), phase transitions, ab initio methods, density functional and molecular dynamics

  

Source: Kostic, Milivoje M. - Department of Mechanical Engineering, Northern Illinois University

 

Collection: Engineering

 
63 Joshua Schrier Lin-Wang Wang
 

Summary:  /quantum well nanosystem. First principles density functional calculations typically involve finding self... , such as semiconductor nanocrystals, an approximate ab initio potential may be constructed by patching together local

  

Source: Lee, Jason R. - Data Intensive Distributed Computing Group, Distributed Systems Department, National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory

 

Collection: Computer Technologies and Information Sciences

 
64 Systematic Validation and Improvement of Quantum Chemistry Methods for the Prediction of Physical and Chemical Properties
 

Summary:  -empirical Hamiltonians, wavefunction-based ab initio molecular orbital theory, and Density Functional Theory (DFT) while... by researchers at NIST. Assessing the Accuracy and Reliability of Density Functional Theory. Density ...

  

Source: Magee, Joseph W. - Experimental Properties of Fluids Group, Physical and Chemical Properties Division, National Institute of Standards and Technology

 

Collection: Chemistry

 
65 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

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

Summary:  April 2002 Ab initio techniques based on density functional theory in the projector... properties of condensed matter us- ing ab initio techniques based on density-functional theory DFT .1... from 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

 
67 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

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

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

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
69 Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
 

Summary:  not be extended to protein sys- tems. These standard ab initio methods such as Hartree­ Fock HF or density... curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab ...

  

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

 

Collection: Chemistry

 
70 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... .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ...

  

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

 

Collection: Materials Science ; Geosciences

 
71 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

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

Summary:  , iron, inner core boundary (ICB). Introduction THE increasing popularity of density functional theory... computer codes. Density functional theory has been used extensively to study the static, zero... al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in 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

 
73 Time Dependent Density Functional Theory Application to Extended Systems
 

Summary:  AbsNLF = -v0 Im ¯NLF Time Dependent Density Functional Theory Francesco Sottile #12;Linear Periodic... ¯NLF = 0 + 0 (¯vX + fxc) ¯NLF AbsNLF = -v0 Im ¯NLF AbsNLF = Im {00} Time Dependent Density Functional... NLF = Im {00} ...

  

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

 

Collection: Materials Science

 
74 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... in the materials context. A more practical approach is density functional theory (DFT),1,2 which reduces the task... from equilibrium. Ab ...

  

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

 

Collection: Chemistry ; Materials Science

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

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

  

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

 

Collection: Computer Technologies and Information Sciences ; Materials Science

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

Summary:  Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder... in materials science and a key early step in computational materials design. Ab initio simulation methods... Calculations, or DMQC) that applies data mining techniques to existing ab initio ...

  

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

 

Collection: Materials Science

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

Summary:  of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... calculate the equation of state of dense deuterium with two ab initio simulation techniques, path integral... Monte Carlo and density functional theory ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  initio methods like HF Hartree­Fock and DFT density functional method are typically limited to systems... /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ...

  

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

 

Collection: Chemistry

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

Summary:  space where the classical potential underestimated the ab-initio probability density function by a large... Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ...

  

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

 

Collection: Chemistry

 
80 Rustam Z. Khaliullin University of Zrich
 

Summary:  using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ab initio ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences


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

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

  

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

 

Collection: Materials Science ; Physics

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

Summary:  in ab initio calculations. The ab initio MD [13] simulations were performed in the frame of density... hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... b 1 nN Fig. 3. Results, obtained from ab initio density functional theory calculations, for (a... (GIXD), and (ii) ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
84 Forschungsprofil Prof. Dr. Axel Gro
 

Summary:  Technischen Universität München 1999 Habilitation Technische Universität Berlin ,,Ab initio Dynamikberech... -Oberflächenwechselwirkung · Quantendynamik der H2 Adsorption H2 /Rh(111), H2 /Pd(110) · Ab initio Molekulardynamiksimulationen zur Adsorption... I2 /Diamant, Spinübergänge bei der Adsorption ...

  

Source: Pfeifer, Holger - Institut für Künstliche Intelligenz, Universität Ulm

 

Collection: Computer Technologies and Information Sciences

 
85 RIJKSUNIVERSITEIT GRONINGEN Transmission electron microscopy
 

Summary:  .................................................................................................................. 78 First Principles Density Functional Theory (DFT) 2.6.1 Approximation in DFT calculations... .................................................................................................................. 93 6 ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
86 Francesco Sottile Ingenieur de Recherche, Ecole Polytechnique -Laboratoire des Solides Irradies
 

Summary:  state: Density Functional Theory(DFT), Quantum Monte-Carlo (QMC); ­ ab initio methods for the excited... physics, at the atomic and electronic scale. · Electronic structure: ­ ab initio methods for the ground... at the Ecole Polytechnique, ANR contrat. ...

  

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

 

Collection: Materials Science

 
87 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

 
88 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  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 on density­functional theory (DFT) have played... of hexagonal­close­packed iron are calcu­ lated by direct ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... to give an ab ...

  

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

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

Summary:  Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... -field density functional theory (DFT) calculations using a ...

  

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

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

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

Summary:  , but relatively computationally inexpensive ab initio density functional calculations. The use of ``off the shelf... , United Kingdom Received 23 January 2002; published 21 May 2002 First principles density functional... or crystallography. Ab ...

  

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

 

Collection: Chemistry

 
92 Density Functional Theory applied to the solid state...
 

Summary:  Density Functional Theory applied to the solid state... An introduction to VASP Jeremie Zaffran 2nd... Marom (PhD) #12;Contents I- DFT and its functionals A. On the density functional theory... B... and restrictions of few density functionals A. Presentation of the ...

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
93 Author's Copy 2Reviews in Mineralogy & Geochemistry
 

Summary:  (Schultz et al. 2005a,b), we found a dilemma for the performance of density functionals, that is, to obtain... ; Li and Truhlar 2008a,b). In recent work, the SOGGA, M06, and M06-L density functionals have been... .Thisreviewintroducesthedensityfunctional method for ...

  

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

 

Collection: Chemistry

 
94 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

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

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

  

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

 

Collection: Geosciences

 
96 Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft
 

Summary:  Theory and models of radiation effects; 31.15.E- Density-functional theory 1. INTRODUCTION Ab initio... : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
97 Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations
 

Summary:  initio mo- lecular dynamics approach based on the density functional theory with local density... Band gap engineering in amorphous AlxGa1ÀxN: Experiment and ab initio calculations Hong Chen... 3.27 eV a-GaN to 5.95 eV a-AlN have been synthesized. Ab ...

  

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

 

Collection: Materials Science ; Physics

 
98 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 064207 (6pp) doi:10.1088/0953-8984/20/6/064207
 

Summary:  field approach as well as by direct ab initio density-functional theory (DFT) calculations. A single... ) doi:10.1088/0953-8984/20/6/064207 Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio... of a single layer of h-BN on top of a Rh(111) surface are discussed in terms ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  initio results,30 based on density-functional theory in the local-density ap- proximation DFT... parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... -mechanical calculations based on density-functional theory in the local-density ...

  

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

 

Collection: Materials Science ; Mathematics ; Physics

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

Summary:  Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an ab initio density, functional approach is applied to study... in eutectic NiAl-Mo composites.28 II. COMPUTATIONAL AND MODELING ASPECTS For the ab initio density functional... ...

  

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

 

Collection: Physics ; Materials Science


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