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Sample search results for: ab initio electronic-structure

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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... . Leroux, A. Knyazev, G. Zerah, Large scale ...

  

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:  quantum mechanical methods (e.g., electronic structure properties). Ab initio screening... ) 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 ...

  

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

 

Collection: Materials Science

 
3 COMBINATION OF PHYSICAL-ORGANIC AND THEORETICAL METHODS IN ELECTRONIC STRUCTURE ANALYSIS. OPPOSING
 

Summary:  COMBINATION OF PHYSICAL-ORGANIC AND THEORETICAL METHODS IN ELECTRONIC STRUCTURE ANALYSIS. OPPOSING... on electronic structure. The interpretation of the physical-organic data often is difficult and presents... for electronic structure analysis. In this context, we ...

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

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

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

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

Summary:  , Czechoslovak Journal of Physics, 44 (1994) 897-904. 15. L. Benco, L. Smrcok, The Electronic Structure... . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... , Electronic Structure, Chemical Bonding and Vibronic ...

  

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

 

Collection: Physics ; Materials Science

 
7 Zentrum fr Rechnergesttzte Forschungsmethoden in den
 

Summary:  .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... physics/chemistry, electronic structure methods and/or molecular dynamics are desirable, but not required... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;

  

Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz

 

Collection: Mathematics

 
8 ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois
 

Summary:  and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential

  

Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
9 A DFT nanostructure calculation Lin-Wang Wang
 

Summary:  in nanostructures (3) Polymer blend atomic and electronic structures (4) Alloy and impurity electronic structure... initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... systems. (3) Long ...

  

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

 

Collection: Materials Science

 
10 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

 
11 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... Kingdom 2 Electronic Structure of Materials, Research Institute for Materials, Toernooiveld 1, NL-6525 ED... in the computation of the free energy. We show how ab ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  reaction with ab initio electronic structure methods in a Monte Carlo simulation to obtain accurate values... Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab ...

  

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

 

Collection: Chemistry

 
13 Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009)
 

Summary:  are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... and computational techniques. Schemes to determine electronic structures more accurately and to treat more complex... was to direct the potential of the ab ...

  

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

 

Collection: Physics ; Materials Science

 
14 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:  as important as a good-quality electronic structure calculation for determin- ing the PES. Since the ab initio... 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 ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
15 The Reaction Path in Chemistry: Current Approaches and Perspectives
 

Summary:  and tunnelling with electronic structure theory (`direct dynamics'). Includes the very latest results in excited... concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

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

Summary:  EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... -free density functionals for electronic structure calculations [1]-[3], following the realization... that extremely efficient ab initio molecular-dynamics methods, which scale ...

  

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

 

Collection: Chemistry ; Materials Science

 
17 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

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

Summary:  , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static ab initio ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
19 ComputerPhysicsCommunications121-122(1999)700 ComputerPhysics
 

Summary:  .elsevier.nl/locate/cpc Abstract Electronic structure of tin oxides M. Meyer a,1, G. Onida b, M. Palummo b, L. Reining a a CNRS... description of the atomic and electronic structure of the two oxides. Preliminaryresults of calculations... not reproduce with a very good accuracy the experimental structure of ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ...

  

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

 

Collection: Chemistry


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

Summary:  detail here. Electronic structure and ab initio dy- namics methods can help us construct empirical PESs... , which are in turn parameter- ized from electronic structure calculations and ab initio dynamics... . The second is the ...

  

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

 

Collection: Chemistry

 
22 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ...

  

Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete

 

Collection: Chemistry

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

Summary:  (MICS, BES)) #12;Outline · Introduction to Nanoscience · Electronic Structure Calculations (DFT) · Code... , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
24 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

 
25 Evgeniya Kabliman -1 CIRRICULUM VITAE
 

Summary:  Alloys, 1-3 October 2009 (Yekaterinburg, Russia) "Ab initio simulation of electronic structure... : "Electronic structure, magnetic properties and energy of the sigma-phase formation in the Fe-Cr system... . Dipl.-Ing. Aleksandr A. Mirzoev ...

  

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

 

Collection: Physics ; Materials Science

 
26 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate the ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
27 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

Summary:  methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... , sample these functions at discrete locations as if we were doing ab initio electronic structure... modified the ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
28 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

Summary:  methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... , sample these functions at discrete locations as if we were doing ab initio electronic structure... modified the ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
29 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

 
30 Collision and transport properties of RgCl,,2 P... and RgCl
 

Summary:  and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... electronic structure theory. After remarkable ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

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

Summary:  :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... 2008: CPMD meeting, ICTP Trieste, I. "Electronic structure / function relationship in ...

  

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

 

Collection: Biology and Medicine ; Chemistry

 
32 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

 
33 SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study
 

Summary:  structure treatments Generalization of ab initio quantum dynamics to student involved in this project... and S. S. Iyengar, "A Multi-Stage Ab-initio Quantum Wavepacket Dynamics Formalism for Electronic... dynamics. Such approaches that use the Schrödinger equation in their development ...

  

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

 

Collection: Chemistry

 
34 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
35 Curriculum vitae Personal data
 

Summary:  1986 diploma of merit license thesis: Electronic structure of Ti 1982 ­ 1986 physics student Faculty... solid state physics Habilitationsschrift: Ab initio calculations of magneto­optical properties for semi

  

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

 

Collection: Physics ; Materials Science

 
36 Erratum: Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors
 

Summary:  Erratum: Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic... structure and hyperfine tensors [Phys. Rev. B 77, 155206 (2008)] Adam Gali, Maria Fyta, and Efthimios

  

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

 

Collection: Physics ; Materials Science

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

Summary:  of the atomic-scale and electronic structure of above mentioned systems, especially beyond thermodynamic... equilibrium. Ab-initio approaches are especially relevant - in particular within density functional theory

  

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

 

Collection: Physics

 
38 Condensed Matter and Statistical Physics Section (CMSP Section) tel.: +39-040-2240540, fax: +39-040-2240354 or 224163, e-mail: cm@ictp.it
 

Summary:  strongly correlated electron systems, disordered and mesoscopic systems, ab-initio electronic structure

  

Source: International Centre for Theoretical Physics (ICTP), Trieste, Italy

 

Collection: Physics

 
39 Joshua Schrier Lin-Wang Wang
 

Summary:  , such as semiconductor nanocrystals, an approximate ab initio potential may be constructed by patching together local... Semiconductors: 02.4 Electronic Structure & Optical Properties #12;

  

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

 

Collection: Computer Technologies and Information Sciences

 
40 List of publications L. Hozoi, C. Presura, C. de Graaf, and R. Broer, Phys. Rev. B 67, 035117 (2003),
 

Summary:  ), Electronic structure of -NaV2O5: wave-function based embedded cluster calculations. L. Hozoi, A. H. de Vries... , and R. Broer, Phys. Rev. B 64, 165104 (2001), X-ray spec- troscopy at the Mn K-edge in LaMnO3: an ab... initio study. L. Hozoi, A. H. de Vries, C. de Graaf, P. S. Bagus, and R. Broer, to be ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology


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

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

  

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

 

Collection: Chemistry

 
42 London Centre for Nanotechnology University College London
 

Summary:  this by developing and applying ab initio path integral techniques for the rigorous treatment of quantum nuclear... . This will mainly involve the development and application of ab initio path integral molecular dynamics techniques... . Main duties & responsibilities · To develop and employ molecular ...

  

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

 

Collection: Chemistry

 
43 Covalent Bonding in Ammonia from Several Perspectives Frank Rioux
 

Summary:  . John's Unviersity Chemists use a variety of models to describe the electronic structure of molecules... with this simple model for the electronic structure of ammonia, and that is that it suggests that there are two... provided by ab initio quantum mechanics do not ...

  

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

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

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

Summary:  hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  - structure implementation of GGA, and specifically in the use of PAW to calculate the total ab initio free... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ...

  

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

 

Collection: Materials Science

 
47 Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended
 

Summary:  Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular... February 25, 2003 In ab initio molecular dynamics, whenever information about the potential energy surface... is needed for integrating the equations of motion, it is ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
48 Introductory Training on Theoretical Spectroscopy
 

Summary:  is to provide attendees with both the theoretical foundations and the knowledge about ab initio calculations... An ETSF training project: experience of an undergraduate student 10h00 - 10h10 Introduction to ab initio... approaches for electronic structure ...

  

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

 

Collection: Materials Science

 
49 Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme
 

Summary:  , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... gezeigt sind. F˜ur diesen Prim˜arkomplex bestehend aus Chromophor und Aminos˜auren sollen ab initio... durchgef˜uhrt worden, wenn auch mit leicht unterschiedlichen Ergebnissen [4--7]. Ab ...

  

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

 

Collection: Physics

 
50 Prof. Dr. P. Entel Theoretische Tieftemperaturphysik Projekt: Molekulardynamik-Simulation mikroskopisch heterogener Systeme
 

Summary:  , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... ¨ur diesen Prim¨arkomplex bestehend aus Chromophor und Aminos¨auren sollen ab initio Molekulardynamik... 292 LYS 296 ASP 83 GLY 90 GLU 113 Abbildung 1: Ausgangskonfiguration f¨ur ab ...

  

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

 

Collection: Physics

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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

  

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

 

Collection: Physics ; Geosciences

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

Summary:  Materials Science and Engineering A xxx (2004) xxx­xxx The role of ab initio electronic structure... . © 2004 Elsevier B.V. All rights reserved. Keywords: Ab initio electronic structure calculations... the role of ...

  

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

 

Collection: Materials Science

 
54 List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands.
 

Summary:  -6501. 27. Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; Ab initio electronic structure calculations... .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

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

Summary:  .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ...

  

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

 

Collection: Materials Science ; Geosciences

 
56 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 ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
57 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

Summary:  Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., "Ab initio Molecular Dynamics with Quantum... ., "Ab initio molecular dynamics for molecules with variable numbers of electrons", Phys. Rev. Lett., 88... , 213002 (2002). F. Most Recent Invited Talks (2007-2008) 1) SimBioMa workshop on ...

  

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

 

Collection: Biology and Medicine ; Chemistry

 
58 Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System
 

Summary:  the past decade in electronic structure theory allows for direct use of ab initio forces in molecular... of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... fitting, interest in using ab ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
59 Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University
 

Summary:  ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
60 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels
 

Summary:  challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio computational method that is based... , the latter uses forces that are either determined empirically or by performing static electronic ...

  

Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collection: Engineering


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61 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

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

  

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

 

Collection: Physics ; Geosciences

 
62 Section 6 More Quantitative Aspects of Electronic Structure Calculations.
 

Summary:  Section 6 More Quantitative Aspects of Electronic Structure Calculations. Chapter 17 Electrons... -order corrections to the orbital picture are needed. The discipline of computational ab initio quantum chemistry... , solids, and all other chemical species. The phrase ab ...

  

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

 

Collection: Chemistry

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

Summary:  set against which to test these different EOS, ab initio electronic structure pseudopotential... 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 ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

Summary:  ;44 DNA VUV-SX TRK GaGdN Gd 4f Fe Co Si Fe a­g BL5U Ce 4f electronic structure... #12;48 FMO ab initio HA ab initio 5d ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ...

  

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

 

Collection: Chemistry

 
66 Protein Structure Analysis Iosif Vaisman
 

Summary:  Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ...

  

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

 

Collection: Biotechnology

 
67 SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO
 

Summary:  . The electronic structure of ideal bulk SnO2 is well studied by ab initio calculations (Peltzer y Blanc´a, Svane... ). Reduction and oxidation processes at the SnO2 (110) surface. k-2000 conference "Ab initio (from electronic... SnO2: BULK AND ...

  

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

 

Collection: Physics

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

Summary:  Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... ) q ) -C (CJC )-1 Cv (9) q ) -J-1 v q ) -C (CJC )-1 Cv (10) Parameterization from ...

  

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

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

 
69 CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005
 

Summary:  CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

 
70 List of publications. Journal papers.
 

Summary:  Letters 94, 146403 (2005). 17. Ab-initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys. S... Review B 71, 144423 (2005). #12;19. Electronic structure analysis of the pressure induced metamagnetic... of Physics: Condensed Matter 17, 7345 (2005). 20. Electronic structure ...

  

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

 

Collection: Physics ; Materials Science

 
71 Supplemental Material Chemistry of Materials 1997, 9, 28-35.
 

Summary:  -- 1 -- Supplemental Material Chemistry of Materials 1997, 9, 28-35. Electronic Structure Analysis... -nitropyridine N-oxide (POM) and the models nitromethane and N-methylnitrone were studied with ab initio... electronic structure theory at the RHF level and with the ...

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

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

Summary:  of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... calculate the equation of state of dense deuterium with two ab initio simulation techniques, path integral... simulations. In this paper, we compare the Mostovych et al. [9] DS results with ...

  

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

 

Collection: Physics ; Materials Science

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

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

  

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

 

Collection: Engineering

 
74 MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum
 

Summary:  -principles electronic structure techniques to continuum solid mechanics, either on the fly with feedback between length... Carlo) provide the most accurate description of electronic structure. Unfortunately, their computational... from equilibrium. Ab initio data are ...

  

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

 

Collection: Chemistry ; Materials Science

 
75 Tight binding description of the electronic response of a molecular device to an applied voltage
 

Summary:  analyze the effect of an external electric field on the electronic structure of molecules which have been... provides results in good agreement with ab initio calculations and which may be applied to a large number... to the electronic structure of the molecules. We ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
76 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  initio'' methods, used for electronic structure calculations, appears to be the most tractable procedure... molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, which can ...

  

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

 

Collection: Chemistry ; Materials Science

 
77 Rustam Z. Khaliullin University of Zrich
 

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

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
78 Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC
 

Summary:  Spectrochimica Acta Part A 58 (2002) 673­690 Ab initio rotation­vibration spectra of HCN and HNC... Abstract We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18000 cm-1... of the HNC bands have not been previously studied. Our line intensities reproduce via fully ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

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

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

  

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

 

Collection: Physics ; Materials Science

 
80 Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods
 

Summary:  Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... to the value 0.805 quoted for nearly three decades in the ...

  

Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University

 

Collection: Physics


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81 Motif based Hessian matrix for ab initio geometry optimization of nanostructures
 

Summary:  Motif based Hessian matrix for ab initio geometry optimization of nanostructures Zhengji Zhao, Lin... of the nanosystem, can be used to accelerate ab initio atomic relaxations with speedups of 2 to 4 depending... #12;Atomic position relaxation is one of the most widely used features of a first principles ...

  

Source: Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory

 

Collection: Computer Technologies and Information Sciences

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

Summary:  Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ab-initio potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies

  

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

 

Collection: Chemistry

 
83 690 nature materials | VOL 9 | SEPTEMBER 2010 | www.nature.com/naturematerials A joint effort with lasting impact
 

Summary:  wavefunctions leads to the well-known Kohn­Sham (KS) equations, which determine the electronic structure... the efficiency of the electronic-structure calculations. They showed that if the KS Figure 1 | Artist... zeolite. The transition-state ensemble was simulated using a combination of ab ...

  

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

 

Collection: Physics ; Materials Science

 
84 Otto F. Sankey This volume honors Otto F. Sankey, Regents
 

Summary:  edition of FIREBALL, a local orbital, ab initio density functional code to compute the electronic... that interatomic forces should be derived from the electronic structure, not from ad hoc empirical potentials... WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Dedication #12;he carried ...

  

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

 

Collection: Materials Science ; Physics

 
85 Professor Janik's group utilizes atomistic modeling techniques, mainly first principles based electronic structure methods, to probe the relationship between the
 

Summary:  electronic structure methods, to probe the relationship between the structure/composition of catalytic... -catalytic systems such as fuel cell electrodes. Electronic structure methods allow us to probe the fundamental... Edition (accepted for publication). 11. C. D. Taylor, M. J. Janik, M. Neurock, R. G. ...

  

Source: Pennsylvania State University, Department of Mechanical and Nuclear Engineering, Electrochemical Engine Center

 

Collection: Engineering ; Energy Storage, Conversion and Utilization

 
86 Solid State Nuclear Magnetic Resonance 27 (2005) 233241 Calculation of bridging oxygen 17
 

Summary:  quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation Ted M. Clark, Philip J... -1173, USA Received 14 September 2004; received in revised form 20 January 2005 Abstract Ab initio band... in these compounds were also investigated by performing ab ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  initio study of the enthalpies of formation, electronic structures and elastic properties... Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio density functional ...

  

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

 

Collection: Physics ; Materials Science

 
88 hal-00139976,version1-4Apr2007 Publication in the honor of Prof. T. Fujiwara.
 

Summary:  of the electronic structure in quasicrystalline materials without adjustable param- eters (ab-initio calculations... . Fujiwara. 2 Electronic structure 2.1 Ab-initio determination of the density of states A way to study... of the unit cell size L0. L2() can be ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... very similar electronic structure and geometry, as in ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
90 Physica B 359361 (2005) 145147 Interaction between itinerant and localized electrons at finite
 

Summary:  structure in Gd on an ab initio level employing the disordered local moment (DLM) formalism developed within... temperatures in pure hcp Gd: an ab initio DLM study Sergii Khmelevskyia,Ã, Ilja Tureka,b , Peter Mohna a Center... Department of Electronic ...

  

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

 

Collection: Physics ; Materials Science

 
91 Large-scale electronic structure calculation and its application Takeo Hoshi 1
 

Summary:  Large-scale electronic structure calculation and its application Takeo Hoshi 1 , Ryu Takayama 1... the applicability is limited, its parameter theory reproduces systematically several ab initio results among

  

Source: Hoshi, Takeo - Department of Applied Mathematics and Physics, Tottori University

 

Collection: Physics ; Materials Science

 
92 B Most of the Lectures,case studies were in Japanese which I did not understand. Basically, the lectures of case
 

Summary:  symmetry and electronic structure, and fundamentals of ab-initio calculations are given with Japanese

  

Source: Katsumoto, Shingo - Institute for Solid State Physics, University of Tokyo

 

Collection: Materials Science

 
93 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... unexpected quasi-1D and 2D electronic structure in some of these compounds.1 For Eu we identify three phase

  

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

 

Collection: Materials Science

 
94 MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES
 

Summary:  by Integrating Ab Initio Calculations with Experiments" Mon., April 23 Dr. Michael J. Heben, National Renewable... Resolution" Fri., Feb. 23 Dr. Taisuke Ohta, Lawrence Berkeley National Lab "Controlling the Electronic... Structure of Graphene Layers" Tues., Mar. 6 Dr. Oded Rabin, University of California, ...

  

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

 

Collection: Materials Science

 
95 Short Course Mineral Physics: Modeling from the Atomic to the Global Scale
 

Summary:  : Electronic structure and ab initio theory Day 5 1st hour: Building a terrestrial planet Practicals Day 1

  

Source: Stixrude, Lars - Department of Geological Sciences, University of Michigan

 

Collection: Geosciences

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

Summary:  : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
97 AUGUSTUS as ab initio method Mario Stanke
 

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

  

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

 

Collection: Biotechnology

 
98 Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model
 

Summary:  Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ...

  

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

 

Collection: Physics ; Chemistry

 
99 Introduction Metal-oxide interfaces play an important role in the field of electronic
 

Summary:  -oxide interfaces depends on the local atomic and electronic structure at the interface, which provides an answer... - oxide adhesion . In particular, further progress on ab-initio calculations is needed to improve our... of adhesion. From a theoretical point of view ab-initio calculations, e.g. based on ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

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

Summary:  Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan... Received 30 January 2007; accepted 5 April 2007; published online 16 May 2007 Ab initio calculations... and liquid, and the ab initio melting curve is obtained by ...

  

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

 

Collection: Physics ; Geosciences


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