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Sample search results for: ab initio du

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1 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... sérieux pour de futurs développements en nano-électronique maisaussi dans le domaine ...

  

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

 

Collection: Physics

 
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... · Compréhension des mécanismes de relaxation autour du Cr3+ #12;Absorption optique : paramètres du champ... voisine (D3d) autour du Cr3+ #12;

  

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... . Mauri) Clusters de calcul + Structure expérimentale ou modélisée * DFT: calcul de l'énergie du système... - dispersion: comparaison avec d'autres méthodes Relation de dispersion complète du quartz Partage de l

  

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

 

Collection: Geosciences

 
4 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... -structured materials: molecular and periodic ab initio structural predictions and relation spectroscopic properties... or conduction properties. The candidate should be familiar with the main ...

  

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

 

Collection: Mathematics

 
5 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

 
6 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

 
7 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

 
8 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

 
9 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The 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

 
10 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

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

Summary:  .0 Mn17.4 B Fig. 1 ­ Conductivit´e ´electrique ab-initio (EF) en fonction de l'inverse du temps de... GDR DFT ++, R´eunion g´en´erale, Autrans, 27-30 mars 2007. CALCUL AB-INITIO DE LA DIFFUSION... calculs ab-initio de la conductivit´e ´electrique dans des approxi- mants cristallins de quasicristaux

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
12 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

 
13 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

 
14 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

 
15 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

 
16 Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert
 

Summary:  initio calculations of density and bulk modulus for Mg-perovskite. Furthermore, ab initio... temperature and composition. To correctly predict ab initio calculations for the shear modulus of Mg... to be an inconsistency between ab initio and ...

  

Source: Deschamps, Frédéric - Institut für Geophysik, Eidgenössische Technische Hochschule Zürich (ETHZ); Utrecht, Universiteit - Faculty of Geosciences, Seismology Group

 

Collection: Geosciences

 
17 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

 
18 Table des mati`eres Introduction 5
 

Summary:  structures par dynamique mol´eculaire ab initio 83 4.1 D´etails des simulations... . . . . . . . . . . . . . . . . . . . . . . . . . . 124 5.3 Affinement par DM ab initio de la structure d'une surface . . . . . . . . . . . 127 5.3.1 Pr... ab initio . . . . . . . . ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
19 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

 
20 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


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21 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

 
22 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, which can be used in ``ab initio... , the fragmentation of TPN via the ejection of a phenyl radical is energetically possible. ...

  

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

 

Collection: Chemistry ; Materials Science

 
23 BIOINFORMATICS Vol. 00 no. 00 2005
 

Summary:  to predict ab initio biochemical interactions between metabolites (Breitling et al., 2006). Moreover... software that accompanies Orbitrap and FTICR-MS machines. 2.2 Ab initio network inference A metabolic... information). The ab initio process (Breitling et al., ...

  

Source: Breitling, Rainer - Groningen Bioinformatics Centre, Rijksuniversiteit Groningen

 

Collection: Biology and Medicine ; Biotechnology

 
24 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

 
25 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

 
26 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

 
27 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

 
28 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

 
29 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

 
30 Piezoelectric constants for ZnO calculated using classical polarizable coreshell potentials This article has been downloaded from IOPscience. Please scroll down to see the full text article.
 

Summary:  are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio... ­19], there has been extensive work in using various ab initio calculation techniques, and in particular density... .00 15.52 The limitations of ab initio approaches ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
31 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

 
32 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:  une valeur re 6gale a : 2,94 A. 3.4 COMPARAISON DU CALCUL ab initio ET DU CALCUL EMPIRIQUE. - Avant de... , minimum que l'on ne retrouve pas par un calcul ab initio. Cela provient sans doute du fait que nous nous... valeurs exp6rimentales, le ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
33 An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band
 

Summary:  . The effective valence shell Hamiltonian (H ab initio many-body perturbation technique is used to calculate... are performed, one in which the ground state is represented by a cubic spline function fitted to the ab initio... of the S­H internu- clear distance, by the ab ...

  

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

 

Collection: Chemistry

 
34 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 ...

  

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

 

Collection: Chemistry

 
35 Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler
 

Summary:  Potfit: e#ective potentials from ab­initio data Peter Brommer and Franz G˜ahler Institut f... to #12; Potfit: e#ective potentials from ab­initio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with ab­initio cohesive energies and stresses [5, 6

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
36 Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler
 

Summary:  Potfit: effective potentials from ab-initio data Peter Brommer and Franz G¨ahler Institut f... to #12;Potfit: effective potentials from ab-initio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with ab-initio cohesive energies and stresses [5, 6

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
37 The melting curve of iron from quantum mechanics calculations D. Alfe`a,b,*, G.D. Pricea
 

Summary:  of states of the h.c.p. phase up to pressures of ,150 GPa [32]. With ab initio molecular dynamics, DFT... The problem of mimicking the fluctuations of ab initio energy U1 in high-p/high-T liquid Fe using a reference... thermodynamic integration. We used as reference system a linear combi- nation of 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

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

Summary:  . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75 c) Différences entre le modèle à deux corps et le calcul ab initio . . . 76 d) Correction du... ) + H 2 S Fig. 1.1: Résultats du calcul ab initio sur (ScH)+ . Énergie des 34 premiers états ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
39 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) 25072514 PII: S0953-8984(04)76291-8
 

Summary:  (2004) 2507­2514 PII: S0953-8984(04)76291-8 Ab initio molecular dynamics simulation on temperature... carried out ab initio molecular dynamics simulations on Al­15% Si liquid alloy at different temperatures... . The invention of the ab initio molecular dynamics ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
40 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


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41 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

 
42 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

 
43 MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES
 

Summary:  , Las Vegas, NV "Defect-Induced Decomposition in Shocked Energetic Materials: Ab Initio Study" Friday... from Sunlight and Water" Friday, Nov. 17 Dr. Adam Fennimore DuPont Central Research and Development

  

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

 

Collection: Materials Science

 
44 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

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

Summary:  . . . Quant au potentiel immergé, ab initio prend un sens nouveau ! . . . chose promise . . . merci aussi à... 'alliage Fe­Cr volumique : calculs ab initio antérieurs . . . 36 2.2.1 L'impureté Cr substitutionnelle dans Fe... 'alliage : état de l'art ab initio . . ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
46 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

 
47 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

 
48 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

 
49 Une gomtrie critique des lasers contenant des effets de lentille. II Commentaire sur la longueur critique d'un laser
 

Summary:  lie a 1'hypo- these du champ moyen », page L-363. iii) « La theorie ab initio que nous avons faite... notablement (transmission de 36 % du miroir concave). La theorie ab initio [8] recemment developpee par G... ,12], contrairement a 1'hypothese faite dans la theorie ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
50 Higher-Order Continuum Theory Applied to Fracture Simulation of Nano-scale Intergranular Glassy Film
 

Summary:  models of IGF in silicon nitride using ab initio simulation to obtain their failure behavior. The ab... the failure behavior of these types of material systems. The results obtained from the ab initio simulations... mechanics; ab initio; atomic ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
51 Thermodynamics of hexagonal-close-packed iron under Earth's core conditions D. Alfe`,1,2
 

Summary:  of hexagonal-close-packed iron are calculated 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 density-functional theory... .045123 PACS number s : 71.15. m, 64.10. h, 62.50. p I. INTRODUCTION ...

  

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

 
52 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

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
54 FTUE534T Gophysique de la Terre profonde Philippe Cardin,
 

Summary:  noyau terrestre, FTUE534T , Philippe Cardin, 10/10/7 2-13 Calcul ab initio Il s 'agit de résoudre l... 2 : Le noyau de la Terre Le noyau terrestre, FTUE534T , Philippe Cardin, 10/10/7 2-2 Géochimie du... Météorite de Fer Pallasite Le noyau terrestre, FTUE534T , Philippe Cardin, 10/10/7 2-3 Formation du ...

  

Source: Cardin, Philippe - Laboratoire de Géophysique Interne et Tectonophysique, Observatoire de Grenoble, Université Joseph Fourier

 

Collection: Geosciences

 
55 Theoretical calculation of Tc for lead (*) (**) A. D. Zdetsis, E. N. Economou (***)
 

Summary:  Gyorffy, en utilisant nos calculs ab initio de structure de bande. La valeur calculée ainsi est la moitié... expérimentale. Abstract. 2014 Using our ab initio band structure results, we calculate the transition... , within the Rigid Muffin Tin Approximation (RMTA), the quantity '1 using our self-consistent ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
56 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

 
57 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... /Léti-Minatec. Mes premières pensées vont à mon maître Jedi de l'ab initio, Philippe Blaise qui m'a supporté et... bureau de Stéphane, Fabien Fontaine-Vive pour sa fontaine ab ...

  

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

 

Collection: Physics

 
58 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

 
59 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

 
60 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


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61 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

 
62 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

 
63 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

 
64 "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

 
65 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

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

Summary:  avancées de RMN du solide multi-nucléaire haute résolution combinée aux calculs ab-initio de paramètres RMN... Implantation de l'emploi demandé (si différent du Campus Jussieu) : Identification de l'emploi N° de l... . Nature du concours (PR ou MCF) (se reporter aux articles 46 et 26 ...

  

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

 

Collection: Mathematics

 
67 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

 
68 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

 
69 Sean C. Smith Center For Nanophase Materials Sciences Division
 

Summary:  ) Single Walled Carbon Nanotube: an ab initio Study," Molecular Simulation, 32, 1213­1217 (2006). 87. A. Du... , Functionalization and Electronics. We use electronic structure calculations and ab initio molecular dynamics... -BN Single Walled Nanotubes from Hybrid Connection of BN/C ...

  

Source: Pennycook, Steve - Materials Science and Technology Division, Oak Ridge National Laboratory

 

Collection: Materials Science

 
70 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

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

Summary:  provides results in good agreement with ab initio calculations and which may be applied to a large number... on tight binding (TB) or ab initio methods1 did not explicitly include the effect of the applied voltage... agreement with ab initio calculations in the local ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
72 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

 
73 A Systematic Comparison of Pairwise and Many-Body Silica Potentials
 

Summary:  developed systematically from ab initio density functional theory force calculations, allowing for a direct... enormous advances in computing technology have recently enabled researchers to perform ab initio molecular... for these models were obtained either through fitting them to ab ...

  

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

 

Collection: Physics ; Chemistry

 
74 TUDE DE LA STRUCTURE LECTRONIQUE DES HYDROCARBURES LINAIRES SATURS
 

Summary:  electronique et par la la varia- tion d'6nergie du niveau C ls des alcanes. Des cal- culs ASCF ab initio ont v6... 0394SCF ab initio), par la variation de l'énergie de relaxation des couches électroniques durant la... of various theoretical models (CNDO/2 and 0394SCF ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
75 hal-00170990,version1-11Sep2007 Undissociated screw dislocations in silicon: Calculations of core
 

Summary:  small cells. We considered computational cells ranging from (40 × 84 × 3) to (6 × 12 × 3). For ab initio... in table 2. The energy differences show that with ab initio and all potentials but SW, A is the most stable... A by using the SW potential. B is obtained as the second choice with ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
76 Surface core-level shifts at vicinal tungsten surfaces Xubing Zhou and J. L. Erskine
 

Summary:  -state shifts from ab initio calculations of surface core-level shifts and confirm general trends associated... are in good agreement: tight-binding1 and ab initio4 results both predict S1 atom core-level shifts of 0... , and more specifically test ab initio ...

  

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

 

Collection: Materials Science ; Physics

 
77 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

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

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
78 JOURNAL DE PHYSIQUE Colloque C6, supplment au n" 8, Tome 39, aot 1978, page C6-416 ELECTRONIC STRUCTURE, ELECTRON-PHONON INTERACTIONS AND LOW-TEMPERATURE ANOMALIES
 

Summary:  .- En nous servant de nos calculs ab initio de la structure de bande par la méthode APW self... . Abstract.- Using our ab initio self-consistent APW band calculations,, we discuss fine structure... struc- ture. Several ab initio band structure calculations have been ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
79 R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets
 

Summary:  complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be less accurate than ...

  

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

 

Collection: Physics ; Materials Science

 
80 Supporting information for "A one-electron model for the aqueous electron that includes
 

Summary:  potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry


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81 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

 
82 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

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

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

  

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

 

Collection: Materials Science ; Physics

 
84 Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2
 

Summary:  Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
86 Francesco Sottile Ingenieur de Recherche, Ecole Polytechnique -Laboratoire des Solides Irradies
 

Summary:  physics, at the atomic and electronic scale. · Electronic structure: ­ ab initio methods for the ground... state: Density Functional Theory(DFT), Quantum Monte-Carlo (QMC); ­ ab initio methods for the excited... arised from these codes). Conference Organization · ETSF Conference ...

  

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

 

Collection: Materials Science

 
87 JOURNAL DE PHYSIQUE C o l l o q u e C9, s u p p l k m e n t a u n012, Tome 4 8 , dbcembre 1 9 8 7
 

Summary:  independants : un bas6 s u r une m6thode ab-initio avec interaction de configuration l ' a u t r e s u r l a m6... independent calculations : ab-initio C I calculations and Multiple Scattering model calculations (MSMX... . We also present new theoretical calculations from two independent approaches : ab-initio

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
88 Spectroscopic observations, spin-orbit functions, and coupled-channel deperturbation analysis of data on the A 1
 

Summary:  -orbit functions are obtained and com- pared with ab initio calculations by all electrons and effective core... between empirically extracted and ab initio potentials. The heteronuclear alkali diatomics have attracted... because they produce singlet-triplet mixing and fine-structure splitting. Most but not ...

  

Source: Huennekens, John - Department of Physics, Lehigh University

 

Collection: Chemistry ; Physics

 
89 Mg2SiO4 liquid under high pressure from molecular dynamics Omar Adjaoud a
 

Summary:  : electronic structure (ab-initio) computations(Vocadlo et al., 2000; Belonoshko et al., 2005; Stixrude... simulations (Gale et al., 1992; Matsui, 1994; Guillot and Sator, 2007a,b; Lacks et al., 2007). Ab-initio... requirements, however, pose severe limitations on the maximum simulation cell size and run duration: ...

  

Source: Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth

 

Collection: Geosciences

 
90 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

 
91 THESE DE DOCTORAT presentee pour obtenir le grade de
 

Summary:  'ont apport´e leur aide au cours de ces trois ans, et notamment les sp´ecialistes de l'ab initio du... Ignition Fa- cility (NIF) et du Laser MegaJoule (LMJ). Jusqu'`a l'utilisation des m´ethodes ab initio, les... Discipline : Physique par LAURENT CAILLABET EQUATION ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
92 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... was to direct the potential of the ab initio simulation codes developed in academia towards the necessities... arising from industrial research. Over the next decade, significant advances in ...

  

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

 

Collection: Physics ; Materials Science

 
93 Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces
 

Summary:  sparse ab initio data. PES govern reaction dynamics, and the availability of a continuous PES function... to ~2-3 data per dimension) ab initio samples which are expensive to compute. We develop Neural Network

  

Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester

 

Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences

 
94 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... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;

  

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

 

Collection: Mathematics

 
95 BMRB is a member of the wwPDB BMRB collaborates with
 

Summary:  Jobs ! Entry processing involves 4 stages " Preparation (1 job) " Ab initio (1 job per 25 structures... = prepare.log output = prepare_$(ENTRYID).out error = prepare_$(ENTRYID).err queue #12;Ab initio (From... #12;Ab initio ! Run at CHTC " Able to fall back to ...

  

Source: Liblit, Ben - Department of Computer Sciences, University of Wisconsin at Madison

 

Collection: Computer Technologies and Information Sciences

 
96 Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio calculations in this paper
 

Summary:  Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio... entropy, Srxn o , from the ab initio calculations on the products and reactants (frequencies and moments

  

Source: Peterson, Kirk A. - Department of Chemistry, Washington State University

 

Collection: Chemistry

 
97 A STUDY ON 4-(E)-AMINO-3-[(E)-4-NITROPHENYLAZO]-3-PENTEN-2-ONE AND OTHER RELATED AZOENAMINONES IN CRYSTALLINE STATE
 

Summary:  , Goiânia GO, 74001-970, Brazil Palavras-Chaves: ab initio, molecular and crystal structure, chemometrics... -nitrophenylazo]-3-penten-2-one were studied by ab initio, structural chemometric methods. These compounds in free

  

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

 

Collection: Chemistry

 
98 ESTUDO TERICO DE ALGUNS INTERMEDIRIOS RADICALARES E NEUTROS DA ARTEMISININA Mrian S. Costa (PG), Mrcia M. C. Ferreira (PQ)*
 

Summary:  computacionais utilizando cálculos ab initio. As geometrias da artemisinina e de alguns intermediários foram... Campinas - Unicamp / Campinas ­ SP / CEP: 13083-970 Palavras Chaves: artemisinina, radicais, cálculos ab... initio. O mecanismo de ação de qualquer fármaco é de suma importância para o ...

  

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

 

Collection: Chemistry

 
99 International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482
 

Summary:  ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

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

Summary:  1335 Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg... (Reçu le 7 janvier 1986, accepté le 7 avril 1986) Résumé. 2014 Des calculs ab initio précis incluant la... 2014 Accurate ab initio CI calculations on Mg+2 and Mg++2 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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