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Sample search results for: ab initio des

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1 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

 
2 Effets de relaxation et processus de coloration dans les minraux. Application aux spinelles et aux grenats.
 

Summary:  cristallin (10Dq, B, distortion) |(R)| EXAFS : distances Cr-O, Cr/Al, Cr/Mg Calculs ab initio : symétrie... 3O12 : Cr3+ Ca3Al2Si3O12 : Cr3+ Objectifs : · Interprétation des différences de coloration : - entre... · Compréhension des mécanismes de relaxation autour du Cr3+ #12;Absorption optique : ...

  

Source: Dessert, Céline - Institut de Physique du Globe de Paris

 

Collection: Geosciences

 
3 Merlin Mheut: calculs ab-initio de partages isotopiques l'quilibre (M. Lazzeri, E. Balan, F. Mauri)
 

Summary:  Merlin Méheut: calculs ab-initio de partages isotopiques à l'équilibre (M. Lazzeri, E. Balan, F... réel au niveau quantique --> Structure relaxée à l'équilibre (0K): * DFPT: calcul perturbatif des... constantes de force des liaisons --> Structure vibrationnelle complète (phonons). #12;Calcul des ...

  

Source: Dessert, Céline - Institut de Physique du Globe de Paris

 

Collection: Geosciences

 
4 INSTITUT NEEL Grenoble Proposition de stage Master 2 -Anne universitaire 2010-2011
 

Summary:  calculs ab initio et liaisons fortes. Les calculs seront réalisés avec le code (existant) VASP sur des... . Formation / Compétences : la formation aux calculs ab initio sera faite en cours de stage. Cependant, ce... , des capteurs, .... La structure nid d'abeille ...

  

Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics

 
5 GDR DFT ++, Reunion generale, Autrans, 27-30 mars 2007.
 

Summary:  calculs ab-initio de la conductivit´e ´electrique dans des approxi- mants cristallins de quasicristaux... dans lesquels les porteurs de charges ont une tr`es faible vitesse. Cette approche ab-initio des propri... diffusion quantique. Nous avons d´evelopp´e une m´ethode permettant un calcul ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
6 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... initio Simulationen des Chromophors Retinal­Rhodopsin mit Ein­ ...

  

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

 

Collection: Physics

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

Summary:  292 LYS 296 ASP 83 GLY 90 GLU 113 Abbildung 1: Ausgangskonfiguration f¨ur ab initio Simulationen des... , 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 ...

  

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

 

Collection: Physics

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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

  

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

 

Collection: Materials Science

 
10 Gilles Zerah Large scale parallel ab initio electronic structure
 

Summary:  Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ...

  

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

 

Collection: Mathematics

 
11 Table des mati`eres Introduction 5
 

Summary:  structures par dynamique mol´eculaire ab initio 83 4.1 D´etails des simulations... dynamique des syst`emes en DM classique et ab initio. Nous montrons dans ce chapitre les affinements des... structures par la DM ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
12 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

 
13 ATTENTION CE DOCUMENT COMPORTE 3 PAGES Campagne d'emplois Enseignant-Chercheur 2011
 

Summary:  propriétés structurales et des observables spectroscopiques par méthodes ab initio moléculaire et périodique... théoriques pour la modélisation par méthodes ab initio et périodiques des propriétés structurales sous... -structured materials: molecular and ...

  

Source: Mesbah, Mounir - Laboratoire de Statistique Théorique et Appliquée, Université Pierre-et-Marie-Curie, Paris 6

 

Collection: Mathematics

 
14 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

 
15 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

 
16 March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry
 

Summary:  , No. 1 (2004) 43­49 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full ab ...

  

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

 

Collection: Chemistry

 
17 Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F.
 

Summary:  Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
18 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

 
19 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

 
20 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


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21 Forschungsprofil Prof. Dr. Axel Gro
 

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

  

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

 

Collection: Computer Technologies and Information Sciences

 
22 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

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

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

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

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

  

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

 

Collection: Materials Science

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

Summary:  Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... (GIXD), and (ii) computationally, by comparison with the results obtained from ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
26 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

 
27 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

 
28 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

 
29 JOURNALDE PHYSIQUE rV Colloque C4, suppl6mentau Journal de Physique 111,Volume4, avril1994
 

Summary:  the experimental point of view [2-51 as from the theoretical one with the improvement of the ab initio calculation... LRF and REMPI techniques are a powerful experimental tool for detailed comparison with ab initio... in an energy range for which ab initio ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
30 des DFGSonderforschungsbereichs 393 Numerische Simulation auf massiv parallelen Rechnern
 

Summary:  /numerical treatment. We report on the first ab initio quantum treatment of this problem, with the help... Seminar des DFG­Sonderforschungsbereichs 393 Numerische Simulation auf massiv parallelen Rechnern

  

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

 

Collection: Computer Technologies and Information Sciences

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

Summary:  An Overview of Protein Structure Prediction: From Homology to Ab Initio Final Project For Bioc218... , comparative modeling, threading or fold recognition, and Ab Initio prediction, is described. The accuracy... ) homology modeling, 2) threading or fold recognition, and 3) Ab ...

  

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

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
32 Rate constant for OH,,2 ... reaction
 

Summary:  Rate constant for OH,,2 ...+O,,3 P...\H,,2 S...+O2,,3 g - ... reaction on an improved ab initio... 2005 with additional high-level ab initio points for the long-range interaction potential in the O... was the most popular, because it incorporated both ab initio and ...

  

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

 

Collection: Chemistry

 
33 Halide adsorption on single-crystal silver substrates: dynamic
 

Summary:  Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12

  

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

 

Collection: Physics

 
34 Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations
 

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

  

Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University

 

Collection: Computer Technologies and Information Sciences

 
35 University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM
 

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

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
36 This is part catalog and part encyclopedia. I have listed most of the papers written about the Hrushovski construction and some background material. I
 

Summary:  Contents 1 Introduction: weak ranks and strong submodels 1 2 Ab Initio Constructions 6 2.1 Ab Initio... : Irrational Coefficients . . . . . . . . . . . . . . . . . . 7 2.2 Ab Initio: rational coefficients... -Nesin: Is there a bad field? Two Directions: `false' ...

  

Source: Baldwin, John T. - Department of Mathematics, Statistics, and Computer Science, University of Illinois at Chicago

 

Collection: Multidisciplinary Databases and Resources ; Mathematics

 
37 This is part catalog and part encyclopedia. I have listed most of the papers written about the Hrushovski construction and some background material. I
 

Summary:  Contents 1 Introduction: weak ranks and strong submodels 1 2 Ab Initio Constructions 6 2.1 Ab Initio... : Irrational Coefficients . . . . . . . . . . . . . . . . . . 7 2.2 Ab Initio: rational coefficients... -Nesin: Is there a bad field? Two Directions: `false' ...

  

Source: Baldwin, John T. - Department of Mathematics, Statistics, and Computer Science, University of Illinois at Chicago

 

Collection: Multidisciplinary Databases and Resources ; Mathematics

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

Summary:  to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened by ab initio calculations showing... in the core. This was for three reasons: (1) ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
39 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

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 ...

  

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

 

Collection: Chemistry

 
40 CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear
 

Summary:  . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ...

  

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

 

Collection: Physics ; Geosciences


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41 Service de Recherches de Mtallurgie Physique prsente pour obtenir le grade de
 

Summary:  'alliage : état de l'art ab initio . . . . . 60 2.4.1 Surfaces libres des éléments purs . . . . . . . . . . . 60 2... ) . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62 2.4.4 Modèle d'empilement pour les calculs ab initio . . . 63 2.5 Notre étude ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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 ...

  

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

 

Collection: Physics

 
43 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom
 

Summary:  885 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom A. L. A... in the lNl' configurations, we have computed ab initio, by means of the MCHF method, the electronic hfs... . Computational method For interpreting ab initio the hyperfine ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
44 Numro d'ordre: 7944 Universit de Paris-Sud
 

Summary:  propres ab initio de H2O - Sc+ en fonction de la distance Sc-O . 88 4.2 Énergie moyenne des fonctions... effectuer des calculs ab initio dans le formalisme des orbitales moléculaires, puis d'utiliser le formalisme... ) + H 2 S Fig. 1.1: ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
45 Theory Days on Electronic Transport in Q dots and wires Scientific Program Toulouse, Nov 17-19 2010 Speaker Affiliation Title
 

Summary:  et Fonctions, Institut Néel, Grenoble Beyond DFT-Landauer quantum transport: Ab initio GW... , Universität Regensburg Marc Respaud Lab. de Physique et de Chimie des Nano- Objets, IRSAMC, Toulouse Jose... Laboratoire des Solides Irradiés, Ecole Polytechnique, Palaiseau Valerio Olevano Matière Condensée, ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
46 Correlation energy contribution to cohesion in covalent Peter Fulde and Gernot Stollhoff
 

Summary:  des structures covalentes est discutée. Par ce moyen la discussion est faite entre les calculs ab... is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... is to discuss those ab initio type of calculations of the correlation ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
47 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

 
48 Theoretical Sensitivity of the C(3 S) Rate Constant: The
 

Summary:  theory (MPCT) based on a full ab initio potential energy surface fitted with q1 2, 5 kernels... is obtained in a subset of three models: the ACCSA method with PME-SO or ab initio PESs and the QCT method... /product channel is computed as the average of the ab initio ...

  

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

 

Collection: Chemistry

 
49 From kp to atomic calculations applied to semiconductor heterostructures
 

Summary:  , it appears necessary to use ab initio calculations in order to provide either input parameters for k... .2 is an example of using ab initio parameters to start k····p calculations with piezoelectric coefficients. Then... ab initio calculations: (InAs (Ref. 4), ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
50 JOURNAL DE PHYSIQUEIV Colloque C4, supplmentau Journal de Physique III, Volume 5, mai 1995
 

Summary:  , représentatifs des espèces radicalaires intermédiaires, les méthodes ab-initio testées ne fournissent pas des... théorique, par des techniques ab- initio, des spectres IR des espèces formées afin de faciliter l... ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
51 Ab initio Protein Structure Prediction Using Pathway Models Xin Yuan, Yu Shao, and Christopher Bystroff
 

Summary:  1 1 Ab initio Protein Structure Prediction Using Pathway Models Xin Yuan, Yu Shao, and Christopher... Bystroff Department of Biology, Rensselaer Polytechnic Institute, Troy, NY12180 Abstract Ab initio... /propagation-based rules. The new method was used for ab initio ...

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
52 Calcul ab initio de l'interaction d'une molcule d'azote avec un ion Na+. Comparaison avec les donnes exprimentales du spectre infrarouge de N2
 

Summary:  presentent des courbes de chaleur pour n > 1. En second lieu, dans le calcul ab initio nous n... 979 Calcul ab initio de l'interaction d'une molécule d'azote avec un ion Na+. Comparaison avec les... A, nous présentons ici un calcul quantique ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
53 JOURNAL DE PHYSIQUE Colloque Cl, supplment au n 5, Tome 39, Mai 1978, page Cl-43 EXCITATION COLLISIONNELLE DES ATOMES ET DES MOLCULES
 

Summary:  surfaces d'énergie potentielle des systèmes comportant peu d'électrons sont accessibles aux méthodes ab... initio et le calcul de la collision peut être envisagé par les méthodes quantiques, pour des énergies... du potentiel d'interaction. -- Nous considérerons uniquement les méthodes dites ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
54 TUDE DE LA STRUCTURE LECTRONIQUE DES HYDROCARBURES LINAIRES SATURS
 

Summary:  phases gazeuse et solide par spectroscopie des photoélectrons, et par calculs théoriques ab initio. La... ab initio ont servi a simuler la forme des bandes C 2s des alcanes qui sont 6galement rassem- bl6es... a la figure 2. A cette fin, ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
55 10e Colloque National en Calcul des Structures 9-13 Mai 2011, Presqu'le de Giens (Var)
 

Summary:  with a computational procedure based on ab initio calculations to extract elastic coefficients of general anisotropic... the problem numerically. Secondly, a new technique based on ab initio computations is detailed to determine... ) FIGURE 1 ­ (a) Local basis and FEM model of nanowire with hexagonal ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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

  

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

 

Collection: Chemistry

 
58 Sujet de thse tude de couches minces de matriaux fonctionnels
 

Summary:  tout ou partie de ce système par calculs ab initio et principes premiers et seconds. Contact : Pierre... naissance à des propriétés géantes telles que la magnétorésistance colossale, la piézoélectricité géante etc... matériaux à des dispositifs miniaturisés ainsi que par l'étude ...

  

Source: Bezerianos, Anastasia - Ecole Centrale Paris

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
59 images/logoetsf ELS Micro-Macro Connection Schematic Overview Importance of theory Codes
 

Summary:  Energy Loss Spectroscopy 2 Microscopic-Macroscopic connection 3 ELS in ab initio: a schematic overview 4... Spectroscopy 2 Microscopic-Macroscopic connection 3 ELS in ab initio: a schematic overview 4 Theory... in ab initio: a schematic overview 4 Theory and ...

  

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

 

Collection: Materials Science

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

Summary:  . We show that the phonon spectrum undergoes a clear renormalization at TN . The ab-initio calculation... systematically been attributed to the magnetic frustration present in these compounds, a vision supported by ab-initio... as well as ab-initio calculations.19 Similar responses, in particular renormal- ization of the phonon

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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61 Protein Simulations in Confined Environments Murat Cetinkaya1
 

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

  

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

 

Collection: Materials Science

 
62 Accuracy of Side-Chain Prediction Upon Near-Native Protein Backbones Generated by Ab Initio
 

Summary:  Accuracy of Side-Chain Prediction Upon Near-Native Protein Backbones Generated by Ab Initio Folding... The ab initio folding problem can be divided into two sequential tasks of approximately equal... backbones on side-chain prediction for folds generated ab initio, ...

  

Source: California at Davis, University of - Computer Science Department, Computer Science Theory Laboratory; Huang, Enoch S. - Bioinformatics Program, Boston University; Levitt, Michael - Department of Structural Biology, Stanford University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

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

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

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

  

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

 

Collection: Physics ; Materials Science

 
64 Direction des ressources humaines/Mission Insertion Handicap 01/03/2011 INSTITUT DR CODE LABO NOM LABO DIRECTEUR LIEU SECTION CN THEMATIQUE -FRANCAISE TRADUCTION ANGLAISE CONTACTS
 

Summary:  CLAVERIE TOULOUSE 6 Calcul ab-initio de la structure électronique de couches minces d'oxydes magnétiques... Application à l'étude de matériaux multiferroiques extrinsèques Electronic structure ab initio calculation... Direction des ressources humaines/Mission Insertion Handicap 01/03/2011 INSTITUT DR ...

  

Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics

 
65 Predicting Interresidue Contacts Using Templates and Pathways
 

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

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
66 ComputerPhysicsCommunications121-122(1999)700 ComputerPhysics
 

Summary:  not reproduce with a very good accuracy the experimental structure of SnO [1]. We present an ab-initio (DFT... -CEA, Laboratoire des Solides lrradi~s, Ecole Polytechnique, 91128 Palaiseau, France b Dipartimento di Fisica

  

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

 

Collection: Materials Science ; Physics

 
67 JOURNAL DE PHYSIQUE Colloque C7, supplment au n12, Tome 43, dcembre 1982 page C7-323
 

Summary:  . Les résultats sont comparés aux calculs ab-initio d'orbitales moléculaires. 27 % des spins sont... de charge. Les résultats d'un calcul D.H.F. ab-initio sont en accord approximatif avec les... in the molecule. The results have been compared with an ab-initio M.O. calculation. 27 % of the spin

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
68 All-Atom Ab Initio Folding of a Diverse Set of Proteins
 

Summary:  Structure Article All-Atom Ab Initio Folding of a Diverse Set of Proteins Jae Shick Yang,1 William... problems in bio- physics. Here, we show successful all-atom ab initio folding of a representative diverse... a few crucial energetic terms. INTRODUCTION Ab initio ...

  

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

 

Collection: Chemistry ; Biology and Medicine

 
69 N d'ordre : D 08 -04 devant l'Institut National des Sciences Appliques de Rennes
 

Summary:  -Yves Prodhomme Intitulé : Étude ab initio des alignements de bandes dans les empilements métal... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64 5 Étude ab initio des matériaux de l'empilement MOS 65 5.1 Introduction aux ...

  

Source: Paris-Sud XI, Université de - Institut d'Optique, Laboratoire Charles-Fabry, Groupe d'Optique Atomique

 

Collection: Physics

 
70 TUDE DE LA STRUCTURE LECTRONIQUE DES HYDROCARBURES LINAIRES SATURS
 

Summary:  0394SCF ab initio), par la variation de l'énergie de relaxation des couches électroniques durant la... dans 1'ecoulement des charges le long de la molecule. 4.4 CALCULS ASCF ab initio. - Le fait que la... sultats, nous avons 6galement utilise une methode ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
71 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... 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 ...

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Chemistry

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

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

  

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

 

Collection: Chemistry

 
74 Ab-initio-Untersuchung magnetischer und struktureller Eigenschaften von 3d-Ubergangsmetallen und
 

Summary:  Phasenumwandlungen. 1.2 Ab-initio-Methoden Materialien des t¨aglichen Lebens bestehen aus der Sicht der Festk... Wave) Metho- de in Form des WIEN95/97 Programms [15] benutzt. Außerdem fand mit VASP (Vienna Ab- initio... kurze Darstellung des Modells zur Berechnung ...

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry ; Biotechnology

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

Summary:  to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... by ab initio calculations showing the existence of an appreciable magnetic moment in b.c.c.-Fe at Earth... as a candidate for the stable phase of Fe in the core. This was for three reasons: (1) ...

  

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

 

Collection: Physics ; Geosciences

 
77 Emission Spectroscopy of Dissociative Allyl Iodide and Allyl Alcohol Excited at 199.7 nm B. F. Parsons, D. E. Szpunar, and L. J. Butler*
 

Summary:  at 199.7 nm. Ab initio calculations at the configuration interaction with single excitation (CIS) level... of the molecule in the Franck-Condon region of the excited state. The emission spectrum along with the ab initio... as two conformers at room temperature, cis (18%) and gauche (82%). ...

  

Source: Butler, Laurie J. - Department of Chemistry, University of Chicago

 

Collection: Chemistry

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

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

  

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

 

Collection: Chemistry

 
79 MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223 227 Ab initio molecular treatment of electron capture processes in the
 

Summary:  MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223± 227 Ab initio molecular treatment of electron capture... -69622 Villeurbanne Cedex, France (Received 8 October 1996; revised version accepted 11 December 1996) Ab initio... de Traitement du Signal et Instrumentation (UMR 5516), CNRS et Universite Jean Monnet, ...

  

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

 

Collection: Chemistry

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

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

  

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

 

Collection: Computer Technologies and Information Sciences ; Materials Science


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

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

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
82 Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n (n ~ 5)
 

Summary:  (Reçu le 7 janvier 1986, accepté le 7 avril 1986) Résumé. 2014 Des calculs ab initio précis incluant la... 1335 Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg... 2014 Accurate ab initio CI ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
83 prsente par Damien CALISTE
 

Summary:  problème de Kohn-Sham . . . . . . . . . . . . . . . 25 Calcul des paramètres de convergence ab initio... interstitiels dans SiGe, comparaison avec Si . . . . . . . 64 Traitement de la convergence des calculs ab initio... le formalisme de la mécanique quantique. On ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

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

  

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

 

Collection: Materials Science ; Physics

 
85 Improving the Quality of HCN/HNC and H13CN Data.
 

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 ...

  

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

 

Collection: Physics

 
86 Principles of Computational Chemistry Dr. Stacey Wetmore
 

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

  

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

 

Collection: Mathematics

 
87 Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures
 

Summary:  the flexoelectric constants values determined from ab initio calculations and those obtained from experimental data... . For example, in the case of BaTiO3 BT , the flexoelectric constants estimated from ab initio calculations4... , the existence of such a large discrepancy between the ab ...

  

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

 

Collection: Materials Science ; Engineering

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

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 ...

  

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

 

Collection: Materials Science ; Chemistry

 
89 Weiwei Mou HW1 CSCI653 About myself
 

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 ...

  

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

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
90 Reproduced with permission of the copyright owner. Further reproduction prohibited without permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER
 

Summary:  permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER Hongyi Zhou; Jeffrey Skolnick

  

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

 

Collection: Chemistry ; Biology and Medicine

 
91 "Probing the Molecular and Chemical Properties of Acids at Water Surfaces"
 

Summary:  . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular

  

Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon

 

Collection: Chemistry

 
92 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  9 July 1999 Z .Chemical Physics Letters 307 1999 453­462 www.elsevier.nlrlocatercplett Ab initio... energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry... out quantum dynamics calculation directly from pre-calculated ab ...

  

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

 

Collection: Chemistry

 
93 Dossier de contractualisation Laboratoire de Physique et
 

Summary:  numériques ab initio de petits systèmes et celle de Bart van Tiggelen, spécialiste de la propagation des... supraconducteur. #12;- 4 - Méthodes ab initio: C'est une approche qui, à partir d'une description quantique des... ab ...

  

Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics

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

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

  

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

 

Collection: Physics ; Geosciences

 
95 Electronic Excitations in Carbon Nanostructures: Building-Block Approach
 

Summary:  -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... -code: www.dp-code.org; V. Olevano, et al., unpublished. R. Hambach Building-Block Approach #12;Ab-Initio... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives ...

  

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

 

Collection: Materials Science

 
96 Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path
 

Summary:  Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum... -dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along... principles, ab initio, information is desirable. ...

  

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

 

Collection: Chemistry

 
97 Olivier Pironneau Directeur du Laboratoire d'Analyse Numrique de 1991 2001
 

Summary:  · Et toujours, en plus des thèmes historiques fluide-structure, math finance, chimie ab-initio, para... grandit et passe de 25 à 45 chercheurs (un CNRS/an et un poste/an au moins) ... dans des locaux qui ne... grandissent pas... dans des locaux qui ne grandissent pas Avec repro + photocopieuse + ...

  

Source: Pierre et Marie Curie, Université Paris 6- Laboratoire Jacques-Louis Lions

 

Collection: Mathematics

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

Summary:  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 ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ...

  

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

 

Collection: Chemistry

 
99 Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
 

Summary:  is a computationally inexpensive alternative to high-level ab initio calculations, it is possible to go beyond... . For small systems, highly accurate results can be obtained using reliable ab initio methods.1,25-29 Although... the total ab initio energy of the water ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University; Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
100 Matire Condense : Structures et Proprits Electroniques Etienne BUSTARRET
 

Summary:  trouvent au carrefour des méthodes « top-down » (type fonction enveloppe) et « bottom-up » (type ab initio... communautés de la physique mésoscopique, de la spintronique, du nanomagnétisme et des calculs ab initio. 5... guider la réalisation matérielle. ...

  

Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics


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