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Sample search results for: ab-initio three-dimensional coherence

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1 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... gradient LOBPCG method, and using an optimized three-dimensional (3D) fast ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

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

Summary:  ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ...

  

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

 

Collection: Materials Science

 
3 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

 
4 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

 
5 Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra
 

Summary:  dimer system through fitting of ab initio points to an analytical model, then adjusting various terms... ­HCl interaction can roughly be divided into ab initio investigations, semiempirical methods which emphasize con... surfaces including ab initio models . Although ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
6 Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub
 

Summary:  Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ...

  

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

 

Collection: Chemistry

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

Summary:  -planar cleavage of the steels, accounting for local chemistry. We also complement these ab-initio calculations... with a hybrid ab-initio/ continuum 3-D model. One particular area of emphasis will be on dislocation interaction... also complement these ab-initio calculations with traditional Molecular Dynamics (MD) simulations

  

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

 

Collection: Materials Science

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

Summary:  New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ...

  

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

 

Collection: Chemistry

 
9 Philosophical Magazine, Vol. 87, No. 10, 1 April 2007, 15131529
 

Summary:  are investigated using a hybrid approach that links the parametric dislocation dynamics method with ab initio... the ab initio-determined GSFS. The effects of the mismatch in the elastic properties, GSFS and lattice... for the elastic field of three-dimensional dislocation loops in ...

  

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

 

Collection: Materials Science

 
10 This article was downloaded by:[Shehadeh, M. A.] [Shehadeh, M. A.]
 

Summary:  approach that links the parametric dislocation dynamics method with ab initio calculations. The hybrid... interfaces are considered and the lattice resistance of dislocation motion is estimated through the ab initio... and Ghoniem [12] have developed a Green's function approach for the elastic field of ...

  

Source: Kioussis, Nicholas - Department of Physics and Astronomy, California State University, Northridge

 

Collection: Materials Science

 
11 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

 
12 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

 
13 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... associated with each molecule, with an inter-molecular interaction that is fully three dimensional... -PYNN). We have also repeated the simulations for p-PYNN using ab ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  accurate three-dimensional quan- tum scattering calculation on the ab initio-interpolated PES is being... were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ...

  

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

 

Collection: Chemistry

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

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ...

  

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

 

Collection: Chemistry

 
16 Probing the spectral and temporal structures of high-order harmonic generation in intense laser pulses
 

Summary:  present an ab initio three-dimensional quantum study of high-order harmonic generation HHG of atomic H... Communication, we present an ab initio three- dimensional 3D precision quantum calculation of the time... regimes based on accurate ...

  

Source: Chu, Shih-I - Kansas Center for Advanced Scientific Computing & Department of Chemistry, University of Kansas

 

Collection: Chemistry ; Physics

 
17 NANOEXC2004 CONFERENCE Programme, Abstracts, and Participants List of the conference
 

Summary:  of Optical Constants from UV-X- rays 11:50-12:10 G.P. Brivio Ab initio treatment of adatom Auger decays 12... * 16:00-16:40 E.K.U. Gross Ab-initio theory of superconductivity 16:40-17:00 E. Chulkov Electron... of crystalline and amorphous transition metal oxides and silicates 11:50-12:10 L. Dash Ab ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
18 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

 
19 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

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

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
20 BioMed Central Page 1 of 16
 

Summary:  identities ranging from 50% to 10% to the nearest related protein with known structure. Using our ab initio... 2 of 16 (page number not for citation purposes) ling, fold recognition, and ab initio prediction... structure is used to create the initial or seed model. In the ab ...

  

Source: Levitt, Michael - Department of Structural Biology, Stanford University; Samudrala, Ram - Department of Microbiology, University of Washington at Seattle

 

Collection: Biology and Medicine ; Biotechnology


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21 Structure of the icosahedral Ti-Zr-Ni quasicrystal R. G. Hennig*
 

Summary:  by invoking similarities to periodic crystalline phases, diffraction data, and the results from ab initio... -squares refinement of diffraction data with results from ab initio calculations. The resulting structural model... as cuts by a three- dimensional 3D ...

  

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

 

Collection: Physics ; Materials Science

 
22 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

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

Summary:  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 of ultracold 87 Rb atoms in an one... setup onto the parameters of the Bose-Hubbard model. This ab-initio ansatz allows us to express

  

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

 

Collection: Physics

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

Summary:  02138. Millimeter wave spectroscopy and ab initio calculations are used to explore the potential energy... vibrational states up to . The full three-dimensional PES is calculated on a grid of 1040 points at the CCSD... THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA- TORY AND ...

  

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

 

Collection: Physics ; Chemistry

 
25 A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES
 

Summary:  lengths based upon the variables. Pauling potential curves, semi-empirical PM3 and ab initio HF 6-31G... are three-dimensional phenomena. There is a clear clustering of the bonds both in PCA and HCA due... to the bond type and other structural characteristics. PLS (r>0.9) and ab ...

  

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

 

Collection: Chemistry

 
26 Annu. Rev. Mater. Res. 2005. 35:167207 doi: 10.1146/annurev.matsci.35.101503.091652
 

Summary:  2005 by Annual Reviews. All rights reserved THE OXIDATION OF NiAl: What Can We Learn from Ab Initio... Alx , based on ab initio calculations using a plane-wave pseudopoten- tial method. The clean surface... is derived in terms of these variables and some constants that are calculated ab ...

  

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

 

Collection: Chemistry

 
27 Knowledge discovery using data mined from Nuclear Magnetic
 

Summary:  cyberinfrastructure · Method ­ Solid State ab initio calculations ­ Nuclear Magnetic Resonance (NMR) ­ Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... input table Search Extract Doc source Solr Index Access Control figure formula ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
28 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

 
29 Gestalt Bubble and the genesis of space Victor Rosenthala
 

Summary:  three-dimensional structure ab initio, and whatever is to populate this three-dimensional distribution... , according to Lehar, grounded in pregiven, continuous, and coherent topology, specifically a three-dimensional... ) insists on the volumetric character of our ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
30 Introduction and overview Scientific reports on the research fields
 

Summary:  , and between the time covered by even longest possible ab-initio molecular dynamics runs and the characteristic... application oriented projects: ab- initio approaches to elasticity, plasticity and theoretical strength... of materials in Project B1, magnetic transport theory and magneto-optical properties in Project B2, ...

  

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

 

Collection: Physics ; Materials Science

 
31 Publications: Celeste Sagui 1. A. Cesaro and C. Sagui, Effect of chain aggregation and ionic interactions on the proton dissociation equilibria
 

Summary:  in Canada 53, 166 (1997). 16. C. Sagui, D. Orlikowski, A. Somoza and C. Roland, Three-Dimensional... . Somoza and C. Roland, Three-Dimensional Simulations of Phase Separation in Model Alloy Systems... ). 24. D. Orlikowski, C. Sagui, A. Somoza and C. Roland, Two and Three-Dimensional Simulations of phase

  

Source: Beichner, Robert J. - Department of Physics, North Carolina State University

 

Collection: Multidisciplinary Databases and Resources ; Physics

 
32 Complex precipitation pathways in multi-component alloys
 

Summary:  microscopy (HREM) and three-dimensional atom probe (3DAP) analysis are used to characterize the atomic... use a first principle approach to estimate the required parameters. Ab initio calculations are carried... of the present model have been deduced from experimental data completed by ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
33 W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390
 

Summary:  -based and ab initio methods. The preli- minary version of the server was ranked among the top domain prediction... . These methods can be roughly classified into four categories: template-based methods (6­10), ab initio (template... -free) methods (11­22), the hybrid approach combining template-based and ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
34 Conformer generation under restraints Paul IW de Bakker1
 

Summary:  micro- scopy and tomography) -- into a coherent three-dimensional model of the cell. 29. Kleywegt GJ... front matter # 2005 Elsevier Ltd. All rights reserved. DOI 10.1016/j.sbi.2006.02.001 Introduction Three-dimensional... spectroscopy has been most successful, allow- ing researchers to propose ...

  

Source: de Bakker, Paul - Division of Genetics, Brigham and Women's Hospital, Harvard University

 

Collection: Biology and Medicine

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

Summary:  in the three dimensional structure of a protein with respect to function.3 The end result has been that while... into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
36 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

 
37 John von Neumann Institute for Computing Ab Initio Molecular Dynamics: Theory and
 

Summary:  John von Neumann Institute for Computing Ab Initio Molecular Dynamics: Theory and Implementation... permission by the publisher mentioned above. http://www.fz-juelich.de/nic-series/ #12;AB INITIO MOLECULAR... ¨urich Switzerland E-mail: hutter@oci.unizh.ch The rapidly growing field of ab ...

  

Source: Wu, Zhigang - Department of Physics, Colorado School of Mines

 

Collection: Geosciences

 
38 Chem. Rev. 1994, 94, 1975-1997 1975 Many-Body Effects in Intermolecular Forces
 

Summary:  , and statistical mechanical calculationsallow this connection to be made explicit. Ab initio quantum mechanical... . 94, No. 7 There are two common approaches to the ab initio calculation of weakly interacting systems... of BSSE, quantitative agreement between similar ab ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
39 Pressure-induced metal-insulator transition on solid Tellurium and liquid Iodine
 

Summary:  willingness, the en- lightening conversations and valuable suggestions on ab-initio calculations. I would also... like to thank Prof. Leonardo Guidoni for his essential support in carrying out ab-initio molecular... during the ab-initio simulations analysis and to Dario Rocca for the support on rigid dimers molecular

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group

 

Collection: Physics

 
40 Copyright 2010 American Scientific Publishers All rights reserved
 

Summary:  result in spontaneous dislocation glide. The first sequential multiscale approach is a hybrid ab initio... nature from ab initio calculations of the generalized stacking fault energy surface (GSFS... ) into the parametric dislocation dynamics method. The ab ...

  

Source: Kioussis, Nicholas - Department of Physics and Astronomy, California State University, Northridge

 

Collection: Materials Science


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

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

  

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

 

Collection: Chemistry

 
42 Low-energy acoustic plasmons at metal surfaces Bogdan Diaconescu1
 

Summary:  of low-energy collective excitations4,5 , called 2D plasmons, which are not found in a three-dimensional... is not expected to influence the dispersion of the new excitation, as is confirmed by ab initio calculations... dispersion. We are able to reproduce the experimental dispersion quantitatively by using an ...

  

Source: Pohl, Karsten - Department of Physics, University of New Hampshire

 

Collection: Materials Science ; Physics

 
43 Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd,,100... Axel Gross and Matthias Scheffler
 

Summary:  Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd,,100... been studied by ab initio quantum dynamics and ab initio molecular-dynamics calculations. Treating all... is achieved in a three-step approach: In a first step we ...

  

Source: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Department of Theory

 

Collection: Physics ; Chemistry

 
44 Predicted glide systems and crystal preferred orientations of polycrystalline silicate Mg-Perovskite at high pressure: Implications for the seismic anisotropy in the
 

Summary:  : Perovskite ab initio dislocation creep glide systems crystal preferred orientation seismic anisotropy lower... to investigate the deformation of orthorhombic (Pbnm) MgSiO3 Perovskite. We use static (0 K) ab initio atomic... orientation evolution 2.1. Evaluation of Peierls stresses through ...

  

Source: Tommasi, Andrea - Laboratoire Geosciences, Université Montpellier II

 

Collection: Geosciences

 
45 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

 
46 Thse prsente pour obtenir le grade de DOCTEUR DE L'COLE POLYTECHNIQUE
 

Summary:  and ab-initio calculations of collective excitations in nanostructures : towards spatially-resolved EELS... .2 Models for the Dielectric Properties . . . . . . . . . . . . . . . . . . . . . 78 5.3 Ab-Initio... . Ab-initio calculations, instead, are especially suited for a reliable quantum-mechanical description

  

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

 

Collection: Materials Science

 
47 Computational Nanomechanics of Materials Wing Kam Liu*
 

Summary:  of materials' mechanical behaviors. Consequently, quantum simulations, either ab initio or empirical, are often... studies, quantum mechanical simulations employing ab initio calculations may yield surprising predictions... atomistic simulation, semi- empirical quantum mechanical calculations, and ...

  

Source: Qian, Dong - Department of Mechanical, Industrial and Nuclear Engineering, University of Cincinnati

 

Collection: Engineering

 
48 InAsGaAs square nanomesas: Multimillion-atom molecular dynamics simulations on parallel computers
 

Summary:  to the formation of coherent three- dimensional 3D island structures on infinite planar sub- strates with the In... for the 100 orientation, it also yields (1 2) dimer lengths in accordance with ab initio calculations. Large... of the MBE growth, a wetting layer forms. Further deposition ...

  

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

 

Collection: Engineering ; Computer Technologies and Information Sciences

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

Summary:  is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to compute ab initio, using only the charge... of the approach on materials and chemical engineering. Several ab ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
50 A Coherency Strain Model for Hexagonal-Close-Packed Alloys Christopher N. Varney1
 

Summary:  region (see Fig. 1), the epitaxial strain ener- gies were calculated using the Vienna Ab-Initio... dimensional presentation of the coherency strain Eeq CS(x, ^G) for Mg0.9Ca0.1(left) and Mg0.9Y0.1(right... A Coherency Strain Model for Hexagonal-Close-Packed Alloys Christopher N. Varney1 , Gus L. W. Hart1

  

Source: Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science

 
51 Pure &App/. Chem., Vol. 69, No. 10, pp. 2099-2104, 1997. Printed in Great Britain.
 

Summary:  for polyacetylene (CH),. Model parameters are inferred from comparison with ex- periments and ab initio calculations... to the more difficult problem of rhodopsin and its non-trivial three-dimensional structure. To fix... and ab initio calculations which indicate the structure of ...

  

Source: van Saarloos, Wim - Leiden Institute of Physics, Universiteit Leiden

 

Collection: Physics

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

Summary:  An Overview of Protein Structure Prediction: From Homology to Ab Initio Final Project For Bioc218... , comparative modeling, threading or fold recognition, and Ab Initio prediction, is described. The accuracy... structure. Thus there is enormous benefit in knowing the three ...

  

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

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
53 Probabilistic Graphical Model for Protein Structure Prediction If we know the primary sequence of a protein, can we predict its three
 

Summary:  sequence of a protein, can we predict its three dimensional structure by computational methods? This is one... threading/homology modeling) and templatefree modeling (i.e., ab initio folding). Templatebased modeling

  

Source: Jackson, Daniel - Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology (MIT)

 

Collection: Computer Technologies and Information Sciences

 
54 High-Pressure Crystallogaphy Habilitation Thesis
 

Summary:  calculations 19 4.2. Ab initio molecular dynamics and quasiharmonic approximation 29 4.3. Crystal structure... . Jung D.Y., Oganov A.R. (2005). Ab initio study of the high-pressure behaviour of CaSiO3 perovskite... . Phys. Chem. Minerals 32, 146-153. Paper 7. Adams D.J., Oganov A.R. (2006). ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
55 Overview of Multiscale Simulations of Materials
 

Summary:  Approaches . . . . . . . . . . . . . . . . . . . . 12 3.1. Macroscopic Atomistic Ab Initio Dynamics... the lower scale knowledge is in the form of ab initio free energies and the coarse-grained model is again... . However, ab initio calculations are still ...

  

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

 

Collection: Physics ; Materials Science

 
56 Use of Text Mining for Protein Structure Prediction and Functional Annotation in Lack of Sequence Homology
 

Summary:  to be developed. Ab-initio structure predic- tion and comparison is a method some of us pursued previously... used ab-initio structure prediction method. Results: We report two results: first, the literature... that uses literature to assist SCOP super-family prediction [2] significantly improves on our original ab-initio

  

Source: Rocha, Luis - School of Informatics, Indiana University

 

Collection: Computer Technologies and Information Sciences

 
57 A DFT nanostructure calculation Lin-Wang Wang
 

Summary:  calculations (5) Coherent+incoherent carrier dynamics The methods/algorithms we will use: (1) Limited ab... initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... processors/times (for one typical project): (1) VASP: 2000 processors, ...

  

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

 

Collection: Materials Science

 
58 Ion Adsorption at the Rutile-Water Interface: Linking Molecular and Macroscopic Properties
 

Summary:  molecules, and substrate surface termination and structure. Ab initio calculations and molecular dynamics... surface oxygen proton affinities calculated using ab initio bond lengths and partial charges... . These results allow a direct correlation of the three-dimensional, ...

  

Source: South Bohemia, University of - Faculty of Science

 

Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology

 
59 Exploring conformational energy landscape of glassy disaccharides by CPMAS 13
 

Summary:  for all ab initio studies. Therefore, the main aim of this paper is to investigate the potentiality... being optimized using very different methods, from semi-empirical (AM1) to ab initio, and different... with the chemical shift results reported by Moyna and coworkers in form of ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
60 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


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61 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

 
62 des DFGSonderforschungsbereichs 393 Numerische Simulation auf massiv parallelen Rechnern
 

Summary:  /numerical treatment. We report on the first ab initio quantum treatment of this problem, with the help... fundamental effects of coherent quantum transport in disordered or classically chaotic systems (such

  

Source: Chemnitz, Technische Universität - Fakultaet fuer Mathematik, Numerische Simulation auf massiv parallelen Rechnern

 

Collection: Computer Technologies and Information Sciences

 
63 Publications S. Mogck, B.J. Kooi, J.Th.M. De Hosson
 

Summary:  (submitted to Philosophical Magazine), chapter 5. x 3-x 4 S. Mogck, B.J. Kooi, J.Th.M. De Hosson Ab-initio... HRTEM simulations of coherent {111} Ag-MgO interfaces (submitted to Physical Review B), chapter 6 VI #12;

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
64 Wiley-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002 A model compound for the O-glycosidic bond, N-
 

Summary:  ), is investigated with respect to its ab initio conformational space. The conformational space of eleven analogous... . Perczel, C. P. Sosa, I. G. Csizmadia . . . 4718 ± 4733 Ab Initio Conformational Space Study of Model... Compounds of O-Glycosides of Serine Diamide 2002 ± 8/20 #12;Ab ...

  

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

 

Collection: Materials Science ; Chemistry

 
65 Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-,,2 -hydroxyphenyl...oxazole
 

Summary:  energy surface is developed according to an ab initio reaction surface model obtained at the CIS level... in this paper, by first calculating the full ab initio Born­Oppenheimer potential energy surface and then solv... the best use of a reasonable number of ab ...

  

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

 

Collection: Chemistry

 
66 Ab initio vibrationrotation-tunneling spectra and dynamics of H2F and its isotopomers
 

Summary:  . In this work, we start by calculating the three dimensional ab initio PES, we then fit our ab initio data... Ab initio vibration­rotation-tunneling spectra and dynamics of H2­F and its isotopomers A. I... , Chernogolovka, ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
67 Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted,
 

Summary:  Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential... between quantum wave packet dynamics and ab initio molecular dynamics. Atom-centered density... -matrix propagation or Born-Oppenheimer dynamics can be used to perform ab ...

  

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

 

Collection: Chemistry

 
68 Reaction dynamics of molecular hydrogen on silicon surfaces Max-Planck-Institut fur Quantenoptik, D-85740 Garching, Germany
 

Summary:  effect. Ab initio calculations for the H2 interaction with the dimers of Si 100 2 1 show properties... - namics of H2/Si. In the absence of a detailed ab initio po- tential surface PES , a simple two... a strong dependence of the PES on the lattice distortion. A pseudo-three-dimensional ...

  

Source: Philipps-Universität Marburg, Fachbereich Physik, Surface Physics Group

 

Collection: Physics ; Materials Science

 
69 Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers
 

Summary:  Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers YE MEI,1 EMILIA L. WU,2 K. L. HAN... , and dipole moment are compared with those from the standard full system ab initio calculations. The result... in practical ab initio calculation of proteins. Our ...

  

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

 

Collection: Chemistry

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

Summary:  Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R... Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an ab initio density, functional approach is applied to study... - plication of an ab initio approach can provide ...

  

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

 

Collection: Physics ; Materials Science

 
71 920 The Journal of Physical Chemistry, Vol. 83, No. 8, 1979 Schor et al. 176th NationalMeeting of the American Chemical Society, Miami,
 

Summary:  Be +FH(vJ -BeF(v2)+H are summarized. The surface was obtained by an ab initio first-orderwave function CI... surface with similar characteristics. The ab initio surface was found to give rise to quite special... was observed. Introduction Recently we reported an ab ...

  

Source: Goddard Institute for Space Studies (NASA); Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry ; Environmental Sciences and Ecology ; Geosciences

 
72 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

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

Summary:  for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab initio level.30­34 While these previous quantum mechanical studies... multiple adsorbates, require large scale simulations beyond the limitations of purely ...

  

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

 

Collection: Chemistry

 
74 version of 11 March 1994 RRRaaammmaaannn QQQBBBrrraaannnccchhh LLLiiinnneee SSShhhaaapppeeesss
 

Summary:  ­branch Raman line shift cross sections. More recently, an ab initio intermolecular potential for this system... by Le Roy and Hutson to determine a three­dimensional (intermolecular distance, R, orientation, q, and H... study of HF­Ar for which Hutson recently determined a three­dimensional potential ...

  

Source: Goddard Institute for Space Studies (NASA)

 

Collection: Environmental Sciences and Ecology ; Geosciences

 
75 Optimization of high-order harmonic generation by genetic algorithm and wavelet time-frequency analysis of quantum dipole emission
 

Summary:  , Lawrence, Kansas 66045 Received 7 April 2001; published 13 July 2001 We present an ab initio three-dimensional... structure is not considered. In this Rapid Communication, we present a fully ab initio quantum treatment... remain to be randomly distributed. In conclusion, we have ...

  

Source: Chu, Shih-I - Kansas Center for Advanced Scientific Computing & Department of Chemistry, University of Kansas; Chu, Xi - Department of Chemistry, University of Montana

 

Collection: Chemistry ; Physics

 
76 Reaction Dynamics of H2/Si: A 5-D Model
 

Summary:  heating in desorption with a strong isotope effect. Ab initio calcula- tions for the H2 interaction... . In the absence of a detailed ab initio potential surface (PES), a simple two dimensional model was proposed... allows for a satisfactory description of all currently available experimental results. ...

  

Source: Philipps-Universität Marburg, Fachbereich Physik, Surface Physics Group

 

Collection: Physics ; Materials Science

 
77 Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor
 

Summary:  ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... computed ab initio. Be- cause ab initio calculation of potential surfaces are gen- erally expensive... and that rules based on these models may be misleading ...

  

Source: Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry

 
78 Biophysical Journal Volume 85 August 2003 11451164 1145 TOUCHSTONE II: A New Approach to Ab Initio Protein
 

Summary:  Biophysical Journal Volume 85 August 2003 1145­1164 1145 TOUCHSTONE II: A New Approach to Ab Initio... -093 Warsaw, Poland ABSTRACT We have developed a new combined approach for ab initio protein structure... ., 1991; Panchenko et al., 2000; Skolnick and Kihara, 2001); and ab ...

  

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

 

Collection: Chemistry ; Biology and Medicine

 
79 TOUCHSTONE: A Unified Approach to Protein Structure Jeffrey Skolnick,1* Yang Zhang,1
 

Summary:  that spans the range from homology modeling to ab initio folding to all protein targets in CASP5. Using our... at least weakly threading templates are pooled and incorporated into ab initio folding. Often, TOUCHSTONE... analogous templates. When ab initio folding is ...

  

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

 
80 Thse prsente pour obtenir le grade de DOCTEUR DE L'COLE POLYTECHNIQUE
 

Summary:  and ab-initio calculations of collective excitations in nanostructures : towards spatially-resolved EELS... .2 Models for the Dielectric Properties . . . . . . . . . . . . . . . . . . . . . 78 5.3 Ab-Initio... . However, this macroscopic approach cannot be applied to describe the response of individual atoms. Ab-initio

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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81 All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,,
 

Summary:  surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab initio interaction energies and geometries of complexes... demonstrate that use of ab initio structural and ...

  

Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University

 

Collection: Chemistry ; Computer Technologies and Information Sciences

 
82 Ab Initio Prediction of Transcription Factor Targets Using Structural Knowledge
 

Summary:  Ab Initio Prediction of Transcription Factor Targets Using Structural Knowledge Tommy Kaplan1... of these proteins. Citation: Kaplan T, Friedman N, Margalit H (2005) Ab initio prediction of transcription factor... S Computational Biology | www.ploscompbiol.org June 2005 | Volume 1 | Issue 1 | e10006 ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University; Zhong, Sheng - Department of Bioengineering, University of Illinois at Urbana-Champaign

 

Collection: Biology and Medicine ; Biotechnology ; Computer Technologies and Information Sciences

 
83 10e Colloque National en Calcul des Structures 9-13 Mai 2011, Presqu'le de Giens (Var)
 

Summary:  with a computational procedure based on ab initio calculations to extract elastic coefficients of general anisotropic... enriched with surface energy is developed, and a three-dimensional FEM methodology is presented to solve... the problem numerically. Secondly, a new technique based on ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
84 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... ; Monte Carlo methods; threading; structure clustering INTRODUCTION Prediction of ...

  

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

 
85 Protein Science (1998), 7: 1998-2003. Cambridge University Press. Printed in the USA. Copyright 1998 The Protein Society
 

Summary:  of Medicine, Saint Louis, Missouri 63110; e-mail:ponder@dasher.wustl.edu. Abstract For successful ab initio... in an average coordinate RMS error of 4.38 Å. Keywords: ab initio folding; distance geometry; energy functions... and methods Generation of ab initio ...

  

Source: Huang, Enoch S. - Bioinformatics Program, Boston University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biology and Medicine ; Biotechnology

 
86 BIOCHEM218: Computational Molecular Biology Professor Douglas Brutlag
 

Summary:  (ab initio), as folding problem is concerned with modeling and predicting the three-dimensional... . The accurate prediction of the protein three- dimensional structure (tertiary structure) from the amino acid... and the determination of the three-dimensional ...

  

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

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
87 Protein Simulations in Confined Environments Murat Cetinkaya1
 

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

  

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

 

Collection: Materials Science

 
88 Covalent Bonding in Ammonia from Several Perspectives Frank Rioux
 

Summary:  -pair for itself. In a proper three-dimensional representation the ammonia molecule has C3v symmetry and looks like... provided by ab initio quantum mechanics do not directly support the concept of the localized electron pair

  

Source: Rioux, Frank - Department of Chemistry, College of Saint Benedict, Saint John's University

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
89 MaterialsScienceandEngineeringDepartmentColloquium 4:00 p.m., monday, September 19, 2011
 

Summary:  for structure discovery. The first approach - based on evolutionary algorithms coupled to ab-initio relaxations... interactions between the nanoparticles. We calculate the photonic properties of three-dimensionally isotropic

  

Source: Shim, Moonsub - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

 

Collection: Materials Science

 
90 Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio
 

Summary:  Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio Potential Energy... CO(X 1g + ) + H(2S) reaction has been investigated by ab initio electronic structure calculations... . In addition, because ab initio calculations provide accurate ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
91 Single attosecond pulse generation with intense mid-infrared elliptically polarized laser
 

Summary:  ab initio simulations of the time-dependent Schrödinger equation of the hydrogen atom interact- ing... with an elliptically polarized intense laser pulse. For the calculations we have used the three- dimensional model... with elliptically polarized laser pulses at wavelengths ranging from the visible to the ...

  

Source: Becker, Andreas - JILA, University of Colorado at Boulder

 

Collection: Physics

 
92 Universite de Poitiers UFR Sciences Fondamentales et appliquees Sciences Physique et Mathematique Ecole Doctorale Sciences Pour l'Ingenieur
 

Summary:  . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111 Chapitre 5Processus de nucl´eation des dislocations - ´etude ab initio 5.1 Introduction... ab initio. . . . . . . . . . . . . . . . . 149 vii tel-00154364,version1-13Jun2007 #12;Liste des... calculs ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
93 Predicting Interresidue Contacts Using Templates and Pathways
 

Summary:  potentials then were used to evaluate these templates. An ab initio method based on the target contact... and ab initio methods were combined to produce accurate, protein-like contact maps. Pathways sometimes... targets are dis- cussed. Also included is a brief update on the quality of fully automated ...

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
94 Ab Initio Prediction of the Three-Dimensional Structure of a De Novo Designed Protein: A Double-Blind Case Study
 

Summary:  Ab Initio Prediction of the Three-Dimensional Structure of a De Novo Designed Protein: A Double... University, Princeton, New Jersey ABSTRACT Ab initio structure prediction and de novo protein design are two... are presented in which a new ab ...

  

Source: Hecht, Michael H. - Departments of Chemistry & Molecular Biology, Princeton University

 

Collection: Chemistry ; Biotechnology

 
95 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces
 

Summary:  Chapter 6 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces In this chapter, first principle... of first principles calculations was carried 1 3,4 5 5 6 7 #12;Ab-initio HRTEM simulation of {111} Ag... and are therefore not suitable for the present comparison with Ab-initio HRTEM simulations. 3 4 3 11 12 13,14 15 4 3

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
96 Vibrationrotationtunneling dynamics calculations for the four-dimensional (HCl)2 system: A test of approximate models
 

Summary:  dynamics. Two different potential surfaces were employed--an ab initio and our ES1 experimental surface... techniques is strongly system dependent. One of these potentials was determined by ab initio methods12... extend the four-dimensional calcu- lations on this ab ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
97 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

 
98 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

 
99 Scientific Report 2006/2007 cientific ReportReport
 

Summary:  in heterogeneous enantioselective catalysis 28 Prof. Alfons Baiker Ab initio thermochemistry of large molecules 32... and Application of ab initio Molecular Dynamics Methods 74 Prof. Jürg Hutter Modelling CARBOn Cycle CLIMate... in highly rotat- ing three-dimensional (3D) bodies are a ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
100 INTRODUCTION Knowing about the nature of the Earth's core lies at the heart
 

Summary:  introduce the essential ab initio techniques used in the most recent studies of Fe alloys [see also Stixrude... pressures, ab initio derived estimates of the composition of the core and its predicted thermal structure... of groups [e.g., see Vocadlo et al., 2003; Steinle-Neumann et al., 2003], and it now ...

  

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

 

Collection: Materials Science ; Geosciences


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