| Sample search results for: ab initio three-dimensional |
| 1 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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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 ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 2 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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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 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 3 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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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 ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 4 | 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 | ||
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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 ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 5 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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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 ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 6 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
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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 ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 7 | 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 | ||
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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 ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 8 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
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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 ... |
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Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
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Collection: Physics ; Materials Science |
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| 9 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
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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 ... |
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Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
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Collection: Chemistry |
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| 10 | THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA-TORY AND AB INITIO STUDY | ||
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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 ... |
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Source: Ziurys, Lucy M. - Steward Observatory & Department of Chemistry and Biochemistry, University of Arizona |
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Collection: Physics ; Chemistry |
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| 11 | A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES | ||
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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 ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 12 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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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 ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 13 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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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 ... |
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Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 14 | Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka) | ||
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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'' ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 15 | W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390 | ||
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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 ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 16 | This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a | ||
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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. ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 17 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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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 ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 18 | Probabilistic Graphical Model for Protein Structure Prediction If we know the primary sequence of a protein, can we predict its three | ||
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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 |
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Source: Jackson, Daniel - Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 19 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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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 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 20 | American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 21 | COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application | ||
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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 ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 22 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 23 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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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 ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 24 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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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 ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 25 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
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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 ... |
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Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 26 | An Overview of Protein Structure Prediction: From Homology to Ab Initio | ||
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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 ... |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 27 | Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert | ||
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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 ... |
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Source: Deschamps, Frédéric - Institut für Geophysik, Eidgenössische Technische Hochschule Zürich (ETHZ); Utrecht, Universiteit - Faculty of Geosciences, Seismology Group |
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Collection: Geosciences |
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| 28 | Use of Text Mining for Protein Structure Prediction and Functional Annotation in Lack of Sequence Homology | ||
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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 |
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Source: Rocha, Luis - School of Informatics, Indiana University |
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Collection: Computer Technologies and Information Sciences |
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| 29 | AUGUSTUS as ab initio method Mario Stanke | ||
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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 ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 30 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 31 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 32 | Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers | ||
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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 ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 33 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
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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 ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 34 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
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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 ... |
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Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 35 | Covalent Bonding in Ammonia from Several Perspectives Frank Rioux | ||
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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 |
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Source: Rioux, Frank - Department of Chemistry, College of Saint Benedict, Saint John's University |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 36 | MaterialsScienceandEngineeringDepartmentColloquium 4:00 p.m., monday, September 19, 2011 | ||
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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 |
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Source: Shim, Moonsub - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign |
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Collection: Materials Science |
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| 37 | BIOCHEM218: Computational Molecular Biology Professor Douglas Brutlag | ||
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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 ... |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 38 | Ab initio Protein Structure Prediction Using Pathway Models Xin Yuan, Yu Shao, and Christopher Bystroff | ||
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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 ... |
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Source: Bystroff, Chris - Department of Biology, Rensselaer Polytechnic Institute |
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Collection: Biotechnology ; Biology and Medicine |
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| 39 | version of 11 March 1994 RRRaaammmaaannn QQQBBBrrraaannnccchhh LLLiiinnneee SSShhhaaapppeeesss | ||
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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 ... |
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Source: Goddard Institute for Space Studies (NASA) |
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Collection: Environmental Sciences and Ecology ; Geosciences |
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| 40 | Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky | ||
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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 ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 41 | Halide adsorption on single-crystal silver substrates: dynamic | ||
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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 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 42 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
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Summary: Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum |
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Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
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Collection: Computer Technologies and Information Sciences |
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| 43 | University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM | ||
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Summary: Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard |
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Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 44 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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Summary: , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 45 | Gestalt Bubble and the genesis of space Victor Rosenthala | ||
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Summary: three-dimensional structure ab initio, and whatever is to populate this three-dimensional distribution... ) insists on the volumetric character of our experience of space. He claims that three-dimensional space... stems from the functional three-dimensional topology ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 46 | 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 | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 47 | Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra | ||
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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 ... |
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Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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Collection: Chemistry |
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| 48 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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Summary: and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 49 | Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor | ||
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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 ... |
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Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry |
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| 50 | Protein Simulations in Confined Environments Murat Cetinkaya1 | ||
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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 ... |
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Source: Demirel, Melik C. - Department of Engineering Science and Mechanics, Pennsylvania State University |
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Collection: Materials Science |
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| 51 | Protein Science (1998), 7: 1998-2003. Cambridge University Press. Printed in the USA. Copyright 1998 The Protein Society | ||
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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 ... |
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Source: Huang, Enoch S. - Bioinformatics Program, Boston University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
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Collection: Biology and Medicine ; Biotechnology |
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| 52 | Predicting Interresidue Contacts Using Templates and Pathways | ||
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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 ... |
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Source: Bystroff, Chris - Department of Biology, Rensselaer Polytechnic Institute |
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Collection: Biotechnology ; Biology and Medicine |
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| 53 | TOUCHSTONE: A Unified Approach to Protein Structure Jeffrey Skolnick,1* Yang Zhang,1 | ||
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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 ... |
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Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Biology and Medicine ; Biotechnology ; Chemistry |
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| 54 | 10e Colloque National en Calcul des Structures 9-13 Mai 2011, Presqu'le de Giens (Var) | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 55 | Prorein Science (1998). 7:1998-2003.CambridgeUniversityPress.Printed in the USA Copyright 0 1998TheProteinSociety | ||
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Summary: ,1998; ACCEPTEDJune I, 1998) Abstract For successful ab initio protein structure prediction, a method is needed... these restraints resulted in an average coordinate RMS error of 4.38 A. Keywords: ab initio folding; distance... three-dimensional structure remains one of the most important ... |
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Source: Samudrala, Ram - Department of Microbiology, University of Washington at Seattle |
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Collection: Biotechnology ; Biology and Medicine |
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| 56 | Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering, and Structure | ||
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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 ... |
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Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Biology and Medicine ; Biotechnology ; Chemistry |
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| 57 | Subscriber access provided by HARVARD UNIV The Journal of Physical Chemistry C is published by the American Chemical | ||
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Summary: for growing three dimensional clusters on the substrate. Ab initio molecular dynamics simulations were... by the American Chemical Society. 1155 Sixteenth Street N.W., Washington, DC 20036 Article Ab Initio Molecular... to this article · Copyright permission to ... |
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Source: Gordon, Roy - Department of Chemistry and Chemical Biology, Harvard University |
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Collection: Chemistry ; Materials Science |
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| 58 | Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio | ||
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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 ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 59 | Ab Initio Prediction of the Three-Dimensional Structure of a De Novo Designed Protein: A Double-Blind Case Study | ||
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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 ... |
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Source: Hecht, Michael H. - Departments of Chemistry & Molecular Biology, Princeton University |
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Collection: Chemistry ; Biotechnology |
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| 60 | Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor GaAs | ||
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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- ... |
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Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University |
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Collection: Engineering ; Materials Science |
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| 61 | Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker* | ||
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Summary: initio three-dimensional prediction, secondary struc- ture, and contacts prediction. Proteins: Struct... Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker... of the ROSETTA method for ab initio protein structure ... |
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Source: Baker, David - Center for Nanotechnology and NanoTechnology & Department of Biochemistry, University of Washington at Seattle |
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Collection: Chemistry ; Biotechnology |
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| 62 | Vibrationrotationtunneling dynamics calculations for the four-dimensional (HCl)2 system: A test of approximate models | ||
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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 ... |
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Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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Collection: Chemistry |
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| 63 | INTRODUCTION Knowing about the nature of the Earth's core lies at the heart | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London |
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Collection: Materials Science ; Geosciences |
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| 64 | roteins are the workhorses of life. These polymers, comprised of 20 natu- | ||
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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 ... |
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Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Chemistry ; Biology and Medicine |
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| 65 | Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation | ||
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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 |
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Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles |
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Collection: Materials Science |
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| 66 | NATURE BIOTECHNOLOGY VOL 18 MARCH 2000 http://biotech.nature.com 283 Sequencing of the genomes of numerous organisms has forever | ||
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Summary: .E., LoConte, L. & Sillitoe, I. Analysis and assessment of ab initio three-dimensional prediction... , search for sequence similar- ity to a member of a set of carefully selected sequences with known three-dimensional... proteins of known structure for about 17% of the proteins (1,071 sequences) and built ... |
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Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Chemistry ; Biology and Medicine |
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| 67 | PROTINFO: secondary and tertiary protein structure Ling-Hong Hung and Ram Samudrala* | ||
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Summary: to submit a protein sequence and request a prediction of the three- dimensional (tertiary) structure based... for three- dimensional (tertiary structure) modeling: comparative model- ing (CM), fold recognition (FR... to the experimental structures. METHODS USED IN THE PROTINFO SERVER The ... |
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Source: Samudrala, Ram - Department of Microbiology, University of Washington at Seattle |
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Collection: Biotechnology ; Biology and Medicine |
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| 68 | Overbending of the longitudinal optical phonon branch in diamond as evidenced by inelastic neutron and x-ray scattering | ||
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Summary: function S(Q, ) for INS, as obtained from the complete three-dimensional 3D ab initio phonon frequency set... the , , and directions, respectively confirms previous ab initio lattice-dynamics calculations, thus providing... -binding molecular-dynamics study8 and finally in an ... |
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Source: Weinstein, Benard.A. - Department of Physics, State University of New York at Buffalo |
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Collection: Materials Science |
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| 69 | letters to nature 934 NATURE |VOL 411 |21 JUNE 2001 |www.nature.com | ||
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Summary: ®nite-temperature ab initio molecular dynamics simulations2,3 of the elastic properties of MgSiO3... ,000 km, and possibly over 2,000 K at the core±mantle boundary. Ab initio molecular dynamics, pioneered... expansion10 , and elastic prop- erties. Calculations of elastic constants of materials using ... |
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Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 70 | Electron detachment energies in high-symmetry alkali halide solvated-electron anions | ||
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Summary: . Detailed numerical ab initio results for twelve species (MX)n M Li,Na; X F,Cl,Br; n 2,3) are used... the model's predicted VDEs and the ab initio calculated electron binding energies is less than 4... .e., and of the monomers that constitute such clusters. To examine this hy- pothesis, we needed to undertake ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 71 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
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Summary: . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703 |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 72 | Journal of Superconductivity: Incorporating Novel Magnetism ( C DOI: 10.1007/s1094800500528 | ||
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Summary: 00500528 Abinitio Computation of Superconducting Properties of Elemental Superconductors and MgB 2 A... . Marques, 3 M. L uders, 4 and E. K. U. Gross 3 We present abinitio predictions of superconducting... expressions for the relevant functionals, we obtain an abinitio description of the superconducting state |
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Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin |
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Collection: Physics |
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| 73 | Journal of Superconductivity: Incorporating Novel Magnetism ( C 2005) DOI: 10.1007/s10948-005-0052-8 | ||
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Summary: -005-0052-8 Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2 A... . L¨uders,4 and E. K. U. Gross3 We present ab-initio predictions of superconducting properties of some... for the relevant functionals, we obtain an ab-initio description of the superconducting state, completely free |
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Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin |
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Collection: Physics |
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| 74 | hal-00170990,version1-11Sep2007 Undissociated screw dislocations in silicon: Calculations of core | ||
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Summary: , with a description of the three dimensional structure, differential displacement maps, and derivatives of the dis... small cells. We considered computational cells ranging from (40 × 84 × 3) to (6 × 12 × 3). For ab initio... in table 2. The energy differences show that with ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 75 | Diamond and Related Materials 12 (2003) 768773 0925-9635/03/$ -see front matter 2003 Elsevier Science B.V. All rights reserved. | ||
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Summary: of three- dimensional, fully connected sp networks. This form of carbon is characterized by interconnected... . To overtake this drawback, three- dimensional sp -coordinated carbon networks have been2 suggested w1x... , the differential geometry of this class of surfaces w5x. Total energy calculations carried ... |
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Source: Tafreshi, Hooman Vahedi - Department of Mechanical Engineering, Virginia Commonwealth University |
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Collection: Materials Science ; Engineering |
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| 76 | Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential Dian Jiao, Christopher King, Alan Grossfield, Thomas A. Darden, and Pengyu Ren*, | ||
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Summary: . The parameters in this model have been determined from an ab initio quantum mechanical calculation of dimer... have been found to be ion specific. For example, Mg2+ is critical to stabilize the three- dimensional... may provide the basis for ion selection. Ab initio ... |
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Source: |
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Collection: Chemistry ; Biology and Medicine |
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| 77 | Ab initio calculation of structural properties of C3B and C5B compounds Qiang Wang* and Long-Qing Chen | ||
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Summary: properties of three-dimensional ordered phases of C3B and C5B compounds were studied using the ab initio... Ab initio calculation of structural properties of C3B and C5B compounds Qiang Wang* and Long... a graphite layer as shown in Fig. 1. Both ab ... |
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Source: Chen, Long-Qing - Department of Materials Science and Engineering, Pennsylvania State University |
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Collection: Materials Science |
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| 78 | Recent Developments in ab initio Thermodynamics | ||
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Summary: 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 initio methods have been used to calculate the melting... Chem 77: 871879, 2000 Key words: ab initio; free ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 79 | Analytic three-dimensional `MLR' potential energy surface for CO2He, and its predicted microwave and infrared spectraw | ||
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Summary: Analytic three-dimensional `MLR' potential energy surface for CO2He, and its predicted microwave... published as an Advance Article on the web 4th June 2008 DOI: 10.1039/b800718g A three-dimensional, analytic... -stretch normal-mode coordinate of the CO2 monomer has been obtained by least-squares fitting new ab ... |
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Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo |
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Collection: Chemistry |
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| 80 | Molecular Simulation Study of Alkyl Monolayers on Si(111) Luzheng Zhang | ||
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Summary: : molecularsubstitution,substitutionpattern,andmolecular orientation on the Si(111) surface. Ab initio quantum chemical... ). To validate the force field for alkyl/Si(111), ab initio quantum chemical (QC) calculations were carried out... in these simulations. Ab initio ... |
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Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 81 | Tara Watkins Biochem 218 | ||
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Summary: of the target protein is based on the structure of these previously resolved template proteins. Ab initio... drugs. In the case of ab initio methods, considerably more effort is required before they reach even... topological prediction to further improve the accuracy of the predicted structure. In the case ... |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 82 | Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations Lin-Wang Wang, Zhengji Zhao,* and Juan Meza | ||
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Summary: Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations... present a linear scaling ab initio total energy electronic structure calculation method, which is simple... to implement, easily to parallelize, and produces essentially the same results as the direct ab ... |
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Source: Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory |
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Collection: Computer Technologies and Information Sciences |
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| 83 | Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum D. E. Segall* | ||
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Summary: Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum D. E... in this system and an ab initio calculation of the zero-temperature Peierls stress, which employs periodic... . Our ab initio value for the Peierls stress is over five ... |
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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 |
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Collection: Computer Technologies and Information Sciences ; Materials Science |
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| 84 | Environment-dependent interatomic potential for bulk silicon Martin Z. Bazant and Efthimios Kaxiras | ||
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Summary: and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two... , making an ab initio description untenable. A pos- sible alternative for these cases might be empirical... interatomic potential. Recent theoretical advances used in deriving our model from ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 85 | Philosophical Magazine, Vol. 87, No. 10, 1 April 2007, 15131529 | ||
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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 ... |
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Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles |
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Collection: Materials Science |
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| 86 | This article was downloaded by:[Shehadeh, M. A.] [Shehadeh, M. A.] | ||
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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 ... |
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Source: Kioussis, Nicholas - Department of Physics and Astronomy, California State University, Northridge |
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Collection: Materials Science |
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| 87 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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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 ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 88 | Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects | ||
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Summary: Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged... is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines... quantum wavepacket dynamics with ab initio molecular dynamics. ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 89 | 10.1098/rsta.2002.1078 Computational mineral physics and the | ||
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Summary: constants of perovskite at lower-mantle temperatures and pressures are calculated using ab initio molecular... with experimental results. Keywords: perovskite; lower mantle; ab initio ; elastic constants; alumina 1... and AK135-f (Dziewonski & Anderson 1981; Kennett et al. 1995), and ... |
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Source: Price, G. David - Department Earth Sciences, University College London |
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Collection: Materials Science ; Geosciences |
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| 90 | Ab initio Calculation of the Double Ionization of Helium in a Few-Cycle Laser Pulse Beyond the One-Dimensional Approximation | ||
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Summary: dimensionality of the electronic relative coordinate, allows for ab initio computations at the wavelengths... Ab initio Calculation of the Double Ionization of Helium in a Few-Cycle Laser Pulse Beyond the One... the success of this picture, the ab ... |
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Source: Becker, Andreas - JILA, University of Colorado at Boulder |
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Collection: Physics |
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| 91 | The linearly scaling 3D fragment method for large scale electronic structure calculations | ||
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Summary: . The Linearly Scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method... preserving the ab initio accuracy. Recently we have developed a new O(N) method, the linearly scaling three-dimensional... . This method has made ... |
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Source: Bailey, David H. - National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory; Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory |
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Collection: Computer Technologies and Information Sciences |
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| 92 | BioMed Central Page 1 of 16 | ||
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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 ... |
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Source: Levitt, Michael - Department of Structural Biology, Stanford University; Samudrala, Ram - Department of Microbiology, University of Washington at Seattle |
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Collection: Biology and Medicine ; Biotechnology |
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| 93 | Ca+HF: The anatomy of a chemical insertion reaction R. L. Jaffe | ||
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Summary: of accurately fitting fully three-dimensional ab initio potential energy sur- faces is an extremely arduous one... three distinct elements: (a) generation ofan accurate ab initio potential energy surface for the ground... suitable for three-dimensional reactive ... |
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Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry |
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| 94 | Local organization and atomic clustering in multicomponent amorphous steels V. Yu. Kazimirov,1 Despina Louca,1 M. Widom,2 X.-J. Gu,1 S. J. Poon,1 and G. J. Shiflet3 | ||
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Summary: . By combining the pair density function analysis of neutron-diffraction data and modeling using ab initio... of a descriptive unit cell, as found in the case of crystals that can be used to reproduce the three-dimensional... a realistic description of the three-dimensional structure of metallic glasses and ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 95 | Protein Structure Prediction Jayanthi Sourirajan | ||
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Summary: exhibited by the individual proteins is not its linear sequence but its three dimensional structure... is predicted using Ab-initio prediction. #12;Secondary structure prediction The secondary structure... recognition or threading and 3) Ab-initio method. All these methods involve searching the database |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 96 | Improving the Quality of HCN/HNC and H13CN Data. | ||
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Summary: , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 97 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
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Summary: . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ... |
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Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics |
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Collection: Materials Science ; Chemistry |
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| 98 | Weiwei Mou HW1 CSCI653 About myself | ||
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Summary: in Material Science. My research project is the ab initio molecular dynamics (MD), which requires a large... improvements on existing codes. · HPCS application: o The problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ab ... |
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Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS) |
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Collection: Engineering ; Computer Technologies and Information Sciences |
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| 99 | Reproduced with permission of the copyright owner. Further reproduction prohibited without permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER | ||
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Summary: permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER Hongyi Zhou; Jeffrey Skolnick |
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Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Chemistry ; Biology and Medicine |
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| 100 | "Probing the Molecular and Chemical Properties of Acids at Water Surfaces" | ||
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Summary: . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular |
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Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon |
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Collection: Chemistry |
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