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Sample search results for: ab initio lattice

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1 Protein Structure Analysis Iosif Vaisman
 

Summary:  ab initio prediction Samudrala et al., 1999 Lattice models Knowledge-based scoring functions Ab... Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein ...

  

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

 

Collection: Biotechnology

 
2 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

 
3 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... State University Supported by US NSF #12;How good is lattice-gas approximation? Using 2D ...

  

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

 

Collection: Physics

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

Summary:  parent lattice. This is the stable structure suggested for Pt0.5Ru0.5 from the ab initio database. known... ) 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 ...

  

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

 

Collection: Materials Science

 
5 Mo.12.12.2011 Dr. Pasquale Pavone
 

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

  

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

 

Collection: Environmental Sciences and Ecology

 
6 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

 
7 Recent Developments in ab initio Thermodynamics
 

Summary:  turn briefly to the ab initio treatment of lattice defects. In thermal equilibrium, all crys- tals... 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

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
9 Gene finding with Hidden Markov
 

Summary:  , Glimmer, SNAP · Hybrids ­ GenomeScan, Genie · Comparative ­ Rosetta, SLAM, Twinscan #12;Ab-initio gene... ATGTAAC TGAA #12;Using GHMMs for ab-initio gene #12;Using GHMMs for ab-initio gene In practice, have... observed sequence TAATATGTCCAC GG TTGTACAC GGCA G GTATTGAGGTATTGAG ATGTAAC TGAA #12;Using GHMMs for ...

  

Source: Pachter, Lior - Department of Mathematics, University of California at Berkeley

 

Collection: Mathematics ; Biotechnology ; Biology and Medicine

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

Summary:  and the ab initio lattice vibrational frequencies, which we calculate by the small-displacement method... , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
11 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

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

Summary:  lattice parameter optimized for bulk calculations with the chosen potentials (either clas- sical or ab-initio... hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... ) The high lattice mismatched SiC/Si(001) interface was investigated by ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
13 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

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
15 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

 
16 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  frequencies of a lattice can be calculated ab initio, by standard methods such as the small... 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; ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
17 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

 
18 Automating first-principles phase diagram calculations
 

Summary:  Carlo Code) Lattice geometry Ab-initio code parameters Ab-initio code Thermodynamic quantities Phase... states Array of processors MAPS Lattice geometry Ab-initio code parameters Alloy theory "Engine" Ab-initio... expansion construction MAPS Monte Carlo Simulations ...

  

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

 

Collection: Materials Science

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

Summary:  PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the ab ...

  

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

 

Collection: Physics ; Geosciences

 
20 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


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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
22 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  ) and the double gradient of the ab initio total energy is evaluated with all atoms at their perfect­lattice... of hexagonal­close­packed iron are calcu­ lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ...

  

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

 

Collection: Physics ; Geosciences

 
23 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

Summary:  and lattice parameters for the seven Pt crystals shapes. (a) Ab initio: (E Eoct* ) where Eoct* indicates... to ab initio results in a reasonably wide size in- terval. Moreover, the self-consistent lattice... Ab Initio Insights ...

  

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

 

Collection: Materials Science

 
24 Ab initio interionic potentials for NaCl by multiple lattice inversion Shuo Zhang and Nanxian Chen
 

Summary:  Ab initio interionic potentials for NaCl by multiple lattice inversion Shuo Zhang and Nanxian Chen... between B1 and B3 NaCl vs lattice constant a. AB INITIO INTERIONIC POTENTIALS FOR NaCl BY . . . PHYSICAL... . Present work: lattice-inversion ...

  

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

 

Collection: Physics ; Materials Science

 
25 J. Zou and A. Balandin, Development of an ab-initio model of the lattice thermal conductivity in semiconductor thin films and nanowires, presented at the MRS Spring Meeting, San Francisco, 2001 (Silver Medal at the Best Student Paper Competition).
 

Summary:  J. Zou and A. Balandin, Development of an ab-initio model of the lattice thermal conductivity... at the Best Student Paper Competition). Development of an Ab-initio Model of the Lattice Thermal Conductivity... of thermoelectric devices. In this article, we present an ab-initio model for ...

  

Source: Balandin, Alexander- Department of Electrical Engineering, University of California at Riverside

 

Collection: Materials Science

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  to a test material. Of the EOS considered, when compared against ab initio compressional data for hcp... to ensure that the appropriate (ideally obtained from experiments or ab initio calculations) and equa... varies as a function of pressure, using pressure-volume data obtained from ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

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

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
29 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

 
30 Modern Physics Letters B, Vol. 16, Nos. 5 & 6 (2002) 187194 c World Scientific Publishing Company
 

Summary:  compounds with vir- tual lattice technique based on ab initio calculation. We suppose the potentials... by ab initio by potentials GaAs GaSb GaAs GaSb GaAs GaSb Lattice constant (°A) 5.653 6.096 5.646 5.983 5... analytic method to obtain the interatomic potentials ...

  

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

 

Collection: Physics ; Materials Science

 
31 ARTICLE IN PRESS LJournal of Alloys and Compounds 1 (2002) 000000
 

Summary:  with the local den- 74 sity approximation (LDA), Karch and Bechstedt [28] 75 calculated the ab initio lattice... calculations. To obtain the ab initio cohesive energy, the 115 94 distortion (see Fig. 2). The lattice... . The ab ...

  

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

 

Collection: Physics ; Materials Science

 
32 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... AND LATTICE DEFECTS IN . . . PHYSICAL REVIEW B 63 224106 224106-5 #12;with ab initio and TB calculations... a traditional scheme. Excellent agreement is observed between ...

  

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

 
33 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

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

Summary:  vibrational frequencies of the Fe crystal without and with the X atom. The ab initio calculation of lattice... , and the contribution from the entropy change is also obtained from an ab initio calculation of the lattice vibrational... .pondaven@univ-brest.fr). ...

  

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

 

Collection: Materials Science ; Geosciences

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

Summary:  normal mode. The vibrational frequencies of a lattice can be cal- culated ab initio, by standard methods... .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 ...

  

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

 
36 Physica B 378380 (2006) 898899 KOs2O6: Superconducting rattler
 

Summary:  anharmonic and broad potential well. We use ab initio energies and forces to derive the Hamiltonian... ° . Using ab initio energies and forces [8] we have constructed an effective Hamiltonian for K dynamics... . Pe and Po are polynomial radial functions obtained by fitting the ab ...

  

Source: Pickett, Warren - Department of Physics, University of California, Davis

 

Collection: Physics

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

Summary:  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 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ...

  

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

 

Collection: Materials Science

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

Summary:  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 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ...

  

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

 

Collection: Materials Science

 
39 Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering, and Structure
 

Summary:  Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering... and new fold categories. For a few targets (T0110 is probably the best example), the ab initio method... proteins, ab initio protein structure ...

  

Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Biology and Medicine ; Biotechnology ; Chemistry

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

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

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science


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

Summary:  are summarized in Table I. All values are determined using ab initio methods. The lattice parameter (a... : 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

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

Summary:  of the phonons to the magnetic ordering, without the need of mediation by elastic lattice distor- tions. Ab-initio... and the lattice parameter changes across the antiferromagnetic transition are well repro- duced by ab-initio... . We show that the phonon spectrum undergoes a clear renormalization at TN . The ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
43 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

 
44 Ab initio phase diagram of ultracold 87 one-dimensional two-color superlattice
 

Summary:  lattice through the focusing of the laser #12;Ab initio phase diagram of ultracold 87 Rb in a one... Ab initio phase diagram of ultracold 87 Rb in a one-dimensional two-color superlattice Felix... Darmstadt, Germany Abstract. We investigate the ab-initio phase diagram ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
45 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

 
46 CALTECH ASCI TECHNICAL REPORT 115 cit-asci-tr115
 

Summary:  , is not necessarily well suited for ab initio calculations because relaxation of the lattice vectors... , Ab initio, Tantalum, Peierls stress, Boundary conditions 1 Introduction Long, low-mobility 111]-screw... to be suited for ab initio ...

  

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

 

Collection: Computer Technologies and Information Sciences ; Materials Science

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

Summary:  ) 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 of an ab initio generated force... field approach as well as by direct ab initio ...

  

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

 

Collection: Physics ; Materials Science

 
48 roteins are the workhorses of life. These polymers, comprised of 20 natu-
 

Summary:  prediction: homology modeling, threading, and ab initio folding. In homology modeling,6 the query sequence... structure must already exist. With ab initio fold- ing, we attempt to fold a protein from a random... threading algorithm for protein structure prediction that can also be applied to ...

  

Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Chemistry ; Biology and Medicine

 
49 Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials
 

Summary:  these potentials in molecular dynamics to pre- dict the phonon thermal conductivity. We first perform ab initio... , where u=0.399, v=0.792, respectively. To compute the electronic structure, ab initio calculations were... are performed and the obtained phonon density of states phonon DOS is plotted in Fig. ...

  

Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University

 

Collection: Engineering ; Materials Science

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

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

  

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

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

Summary:  of the relaxed lattice. IV. CONCLUSIONS Three phases of Co3Pt have been studied via ab initio electronic... reported can not be attributed to macroscopic anisotropic strain.6 We have performed ab initio calculations... made use of two ab initio ...

  

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

 

Collection: Materials Science

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

Summary:  have been studied via ab initio electronic structure calculations. Relaxed lattice constants were... reported can not be attributed to macroscopic anisotropic strain.6 We have performed ab initio calculations... differences between the phases studied, we made use of two ...

  

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

 

Collection: Materials Science

 
53 Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary:  IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ...

  

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

 

Collection: Physics ; Geosciences

 
54 Formation energy of -carbide using ab initio calculations Seung-Woo Seo, You Young Song, In Gee Kim, H. K. D. H. Bhadeshia
 

Summary:  Formation energy of -carbide using ab initio calculations Seung-Woo Seo, You Young Song, In Gee Kim... augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). Method Ab-initio... EuBzEuA YrEuBrEuA e jj GkK += jjq GKK += || Conclusion DD ~ The calculated equilibrium lattice ...

  

Source: Cambridge, University of - Department of Materials Science and Metallurgy, Phase Transformations and Complex Properties Research Group

 

Collection: Materials Science

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

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

  

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

 

Collection: Materials Science

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

Summary:  and was fitted to ab initio results for several Si polytypes. It has been used to study lattice dynamics,7 ther... 0.67 eV, and a lattice parameter ao 4.76 Å, as compared to ab initio results of 0.21 eV and 4.73 Å... parameters in the functional form are obtained ...

  

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

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  are the zero-temperature ab initio and pair-potential energies of the hcp lattice. Defining Uth Uth Uth 0... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on ...

  

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

 
59 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

 
60 hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations of threshold
 

Summary:  hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations... : threshold displacement energies, ab initio molecular dynamics, silicon carbide 1 #12;Particle irradiation... with molecular dynamics and classical empirical potentials. In fact, several reasons hinder ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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61 QUASICRYSTALS AND COMPLEX ALLOYS: Informal symposium
 

Summary:  Schopf, Stuttgart Univ. (with Prof. H.R. Trebin, Dr. Peter Brommer), "Analytical potentials fitted to ab-initio... of intermetallic approximants as a projection of the 8-dimensional E8 lattice" 11:45 ­ 1:15 Break for lunch 1

  

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

 

Collection: Physics ; Materials Science

 
62 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

 
63 Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2,
 

Summary:  and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees with available ab initio data... in properties of specific materials. This has been ...

  

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

 

Collection: Materials Science

 
64 Lattice inversion for interionic pair potentials Shuo Zhanga)
 

Summary:  December 2002 The ab initio total energies of alkali chloride crystals in B1 rock salt , B2 CsCl-type , B3... , such as the ab initio calculations. On this occasion, if the multiple- parameter fitting method is still used... , the advantages of ab initio calculations ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  , and the contribution from the entropy change is obtained from an ab initio calculation of the lattice vibrational... , S. and Baroni, S. (2000) Ab initio lattice dynamics of MgSiO3 perovskite at high pressure. Physical... al., 1999; Alfe` et al., 2001). 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

 
66 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

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

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

  

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

 

Collection: Materials Science

 
68 Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2
 

Summary:  - ture for the experimental lattice parameter by application of the Vienna ab initio simulation package... Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio density ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  , which are in an excellent agreement with the results obtained from ab initio calculations. At the same... time, the DFTB method being computationally less expensive than the ab initio approach, makes... of a -cobalt crystal (fcc lattice structure) in a collapsing carbon nanotube. While ...

  

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

 

Collection: Materials Science

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

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

  

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

 

Collection: Engineering

 
71 Weighted multibody expansions for computing stable structures of multiatom systems Veera Sundararaghavan* and Nicholas Zabaras
 

Summary:  using three ab initio energy calculations of a peri- odic fcc platinum lattice with lattice parameters... -order predicts the lattice parameter a=6.6 bohrs accurately. Instead of the SM model, ab initio calculations... were generated using three ...

  

Source: Hui, Chung-Yuen - Department of Theoretical and Applied Mechanics, Cornell University; Zabaras, Nicholas J. - Sibley School of Mechanical and Aerospace Engineering, Cornell University

 

Collection: Engineering ; Materials Science

 
72 3Reviews in Mineralogy & Geochemistry Vol. 71 pp. XXX-XXX, 2009
 

Summary:  by extensive numeric experience. Ab InItIo PHononS lattice dynamics from electronic-structure theory Several... be calculated in the framework of the QHA; in the "Ab Initio Phonons" section, we describe the DFPT approach... Properties from Ab ...

  

Source: Giannozzi, Paolo - Dipartimento di Fisica, Università degli Studi di Udine

 

Collection: Physics

 
73 Elimination of the longrange dipole interaction in calculations with periodic boundary conditions
 

Summary:  of the total energy #per cell# with respect to the cell size in ab initio electronic structure DFT calculations... ­ sion of 2#P 2 /3v c term into the system total ab initio energy, E tot (Ew) , containing the Ewald... convergence. Here P is the dipole moment of the cell, and v c is the cell volume. A sample ...

  

Source: Kantorovich, Lev - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

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

Summary:  materials. Using a combination of empirical molecular dynamics and lattice dynamics (empirical and ab initio... empirical or ab initio lattice-dynamics and estimate the values of the independent components of tensors d... elasticity Eq. (6) and the discrete 3N 3N ...

  

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

 

Collection: Materials Science ; Engineering

 
75 VOLUME 87, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 27 AUGUST 2001 Hydrogen-Enhanced Local Plasticity in Aluminum: An Ab Initio Study
 

Summary:  -Enhanced Local Plasticity in Aluminum: An Ab Initio Study Gang Lu,1,2,* Qing Zhang,1 Nicholas Kioussis,1... are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find... experimental results based on an ab initio ...

  

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

 

Collection: Physics ; Materials Science

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

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

  

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

 

Collection: Materials Science

 
77 (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;48 FMO ab initio HA ab initio 5d Rigged QED... - ...

  

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

 

Collection: Physics ; Materials Science

 
78 Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean
 

Summary:  are not conclusive because they are based on athermal or lattice dynamical6,12­14 ab initio calculations, which... to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
79 Temperature-dependent multilayer relaxation of clean and hydrogen-dosed Nb(100) D. Lacina and J. L. Erskine
 

Summary:  ab initio calcu- lations that explore the electronic, vibrational, and structural properties of bulk... . The results are relevant to recent ab initio calculations of surface properties of reactive transition metal... was stimulated by systematic inconsistencies30,31 between top-layer relaxation obtained from ...

  

Source: Erskine, James L. - Department of Physics, University of Texas at Austin

 

Collection: Materials Science ; Physics

 
80 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 ...

  

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


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

Summary:  form 1 June 2005; accepted 3 June 2005 Abstract We present ab initio calculations of the high... from ab initio molecular dynamics simulations of hcp iron at the conditions of the inner core. We find... Keywords: Ab initio; Anisotropy; Core; Elasticity 1. ...

  

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

 
82 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401
 

Summary:  be based on empirical potential models, which can be fitted to ab initio or experimental data. While many... predictions with ab initio data. 2. The MEAM model for gold and silicon 2.1. The functional form The MEAM... to these values, after adjusting for the known differences between ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
83 Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth
 

Summary:  Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... ­1829~97!00624­3# I. INTRODUCTION MgO is an ionic crystal with the NaCl structure. There exist a number of ab initio... theoretical work, using both first­principles and shell­model approaches. We con­ ducted ...

  

Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics

 
84 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

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

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

  

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

 

Collection: Materials Science

 
86 Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals R. G. Hennig
 

Summary:  Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals R. G... October 2004; published 4 April 2005 The ab initio phase diagram determines the energetic stability... of the icosahedral TiZrNi quasicrystal. The complete ab initio ...

  

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

 

Collection: Physics ; Materials Science

 
87 Localization of Dirac electrons by Moire patterns in graphene bilayers Guy Trambly de Laissardi`ere,1,
 

Summary:  bilayers. Ab initio and tight-binding approaches are combined and show that the spatially periodic coupling... from ab initio calculations and from some general arguments that the velocity is unchanged in rotated... graphene bilayers. In this letter we combine ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  in our ab initio simulations. In view of the unrealistic lattice structure and lattice spacings used... compared with our ab initio MD results for 9,9 nanotubes2 . The calculated distribution of the longitu... we undertook the ab ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  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 alloys... , which can be unfeasible with current fast ab- initio codes using density functional theory, such as ...

  

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

 

Collection: Physics ; Materials Science

 
90 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

 
91 Nonlinear elastic behavior of graphene: Ab initio calculations to continuum description Xiaoding Wei,1 Benjamin Fragneaud,1 Chris A. Marianetti,2 and Jeffrey W. Kysar1,*
 

Summary:  Nonlinear elastic behavior of graphene: Ab initio calculations to continuum description Xiaoding... nonzero independent elastic constants are determined by least-squares fit to the ab initio calculations... employed ab initio computations to investigate the nonlinear ...

  

Source: Marianetti, Chris A. - Department of Applied Physics and Applied Mathematics, Columbia University

 

Collection: Physics ; Materials Science

 
92 Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure calculations in
 

Summary:  Materials Science and Engineering A xxx (2004) xxx­xxx The role of ab initio electronic structure... . © 2004 Elsevier B.V. All rights reserved. Keywords: Ab initio electronic structure calculations... their physical properties, can be determined accurately by ab ...

  

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

 

Collection: Materials Science

 
93 Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor GaAs
 

Summary:  Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor Ga... : GaAs Radiation Ab initio Calculation a b s t r a c t Spectral reflectance of GaAs from infrared (IR... ) to ultra-violet (UV) bands is predicted using ab initio cal- ...

  

Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University

 

Collection: Engineering ; Materials Science

 
94 High accuracy on-lattice side chain models of PDB protein structures
 

Summary:  Grassi, and A. Turi. Lattices for ab initio protein structure prediction. Proteins, 73(2):351­361, 2008... High accuracy on-lattice side chain models of PDB protein structures University of Freiburg Martin... ://cpsp.informatik.uni-freiburg.de Bioinformatics Introduction The protein chain ...

  

Source: Will, Sebastian - Lehrstuhl für Bioinformatik, Institut für Informatik, Albert-Ludwigs-Universität Freiburg

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
95 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

 
96 292 Progress of Theoretical Physics Supplement No. 138, 2000 Protein Folding: Flexible Lattice Models
 

Summary:  with detailed atomic models. Preliminary applications to ab initio protein folding and distant homology... of the number) of possible protein folds have no examples in the structural databases. Thus, the ab initio... to be identified by an ab initio approach. ) ...

  

Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Chemistry ; Biology and Medicine

 
97 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

 
98 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

 
99 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

 
100 ATAT -A software toolkit for modeling coupled
 

Summary:  ;Example of input files Simple lattice input file Simple ab initio code input file #12;Clusters and ECI... .out str.out force.out force.out force.out force.out lat.in vasp.wrap maps -d run ab initio code fitsvsl -d... fitsvsl -f run ab initio code ...

  

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

 

Collection: Materials Science


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