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Sample search results for: ab initio shell

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

Summary:  EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano ...

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Materials Science

 
3 Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth
 

Summary:  Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... theoretical work, using both first­principles and shell­model approaches. We con­ ducted ab initio... and the details of the shell model. Since our ...

  

Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics

 
4 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... initio results. However, the present results suggest that overall, these classical core­shell potentials... ­19], there has been extensive work in using various ab ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
5 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  the most elementary chemical explanations based on electron shells to those based on ab initio methods... system than the elementary and qualitative notion of electrons in shells. Within these ab initio... LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
6 University of Washington Department of Physics June 6 June 11
 

Summary:  of Arizona 10:00 AM C-421, PAT Ab Initio Shell Model: With and Without a Core INT Seminar Pieter Maris, Iowa... James Vary, Iowa State University 10:20 AM C-421, PAT Recent Progress and New Challenges in Ab Initio... Laboratory 10:00 AM C-421, PAT Ab-Initio ...

  

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

 

Collection: Physics

 
7 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

 
8 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

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

Summary:  . Recent ab initio studies of Rg-open shell interactions by Burcl et al.26 and by Buchachenko et al.28... Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an ...

  

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

 

Collection: Physics ; Chemistry

 
10 Brill Academic Publishers P.O. Box 9000, 2300 PA Leiden,
 

Summary:  University of Duisburg-Essen, Campus Duisburg 47048 Duisburg, Germany Abstract: We report on ab initio... - son between theory and experiment. Within this contribution, we report on ab initio geometrical... . Technical aspects DFT calculations were performed using the Vienna Ab ...

  

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

 

Collection: Physics

 
11 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

 
12 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 1--5
 

Summary:  yet. Based on this proposal, Nozawa and Ishii [8, 9] have computed with ab­initio methods the energies... for large supercells. Ab­initio simulations can therefore not directly be used for analysing the order... provide nearly ab­initio precision, however. We show in this paper that su#ciently accurate potentials

  

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

 

Collection: Physics

 
13 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 15
 

Summary:  yet. Based on this proposal, Nozawa and Ishii [8,9] have computed with ab-initio methods the energies... for large supercells. Ab-initio simulations can therefore not directly be used for analysing the order... provide nearly ab-initio precision, however. We show in this paper that sufficiently accurate potentials

  

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

 

Collection: Physics

 
14 Dec 2, 3, 4, 2009 Theory days
 

Summary:  /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... from Ab Initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations 11:00 - 11... , Dresden) Core-shell systems in strong X-ray pulses December 3, 2009 ...

  

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

 

Collection: Physics

 
15 Dec 2, 3, 4, 2009 Theory days
 

Summary:  /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab Initio and hybrid quantum mechanics... , Dresden) Core-shell systems in strong X-ray pulses December ...

  

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

 

Collection: Physics

 
16 An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies
 

Summary:  dynamics --- cf. available ab initio potential energy surfaces for H 3 (molecule plus open­shell atom) 1... An accurate analytic He­H 2 potential energy surface from a greatly expanded set of ab initio... to be acces­ sible experimentally. A new set of 23 703 ab ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
17 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

Summary:  AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ...

  

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

 

Collection: Chemistry ; Materials Science

 
18 An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies
 

Summary:  . available ab initio potential energy surfaces for H3 (molecule plus open-shell atom)1­5 or H4 (two molecules... An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
19 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

 
20 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


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21 ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O +
 

Summary:  be useful to have a simple method of calibrating the ab­initio data to correspond more closely... , the predicted saddle­point geometries for HHX triatomics (X=halogen) were shown to be in good agreement with ab­initio... calculations [21]. The correlation thus helps rationalize ab­initio data and provides a means

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
22 Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY --PROGRESS AND
 

Summary:  of these approaches. #12;Ab Initio Nuclear Theory -- Progress and Prospects. . . 399 2. Ab initio no core shell model... Vol. 42 (2011) ACTA PHYSICA POLONICA B No 3­4 AB INITIO NUCLEAR THEORY -- PROGRESS AND PROSPECTS... of these ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
23 Vol. 40 (2009) ACTA PHYSICA POLONICA B No 3 THE SIMPLE SHELL MODEL
 

Summary:  shell, it is possible to see how well ab initio calculations, like the NCSM, reproduce measured energies... be used as a perturbation. Recently, more ambitious attempts were initiated. They start ab initio, from... results are indicated. It is significant that the NCSM ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
24 Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential Dian Jiao, Christopher King, Alan Grossfield, Thomas A. Darden, and Pengyu Ren*,
 

Summary:  an "inner" shell of four water molecules around K+ using ab initio molecular dynamics.19 Due to the fact... . The parameters in this model have been determined from an ab initio quantum mechanical calculation of dimer... may provide the basis for ion selection. Ab ...

  

Source: 

 

Collection: Chemistry ; Biology and Medicine

 
25 An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh
 

Summary:  coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

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

Summary:  the state- of-art ab initio calculations were extended to the simple open-shell interactions. Early ab... spectra. II. AB INITIO POTENTIALS A. Details of ab initio calculations The interaction of a ...

  

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

 

Collection: Physics ; Chemistry

 
27 Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1
 

Summary:  results support the conventional fourfold coordinated water, as obtained from ab initio molecular... of the inclusion of proton quantum effects in ab initio simulations remains to be established. Therefore... of liquid water. Whereas the latter is supported by recent MD simulations with an ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
28 J PHYS IV FRANCE 7 (1 997) Colloque C2, SupplCment au Journal d e Physique I11 d'avril 1997
 

Summary:  valence spinel LiMnz04( L ~ M I I ~ M ~ ' V ~ ~ ) ,and investigatethe potential of ab initio curved... was perfomed by standardprocedures described elsewhere [4,51. Ab initio curved- wave multiple scattering~ ( k... 5 tMnOz product of LiMn204with ab initio simulations ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
29 Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters
 

Summary:  by the shell model [4] and Lintuluoto's ab initio calculations [15], but the linear ring appears to be missing... parameters from simple Born­Meyer to shell models, and our potentials are derived from ab initio calculations... agreement with the calculations by ...

  

Source: Wang, Yayu - Department of Physics, Tsinghua University

 

Collection: Physics ; Materials Science

 
30 A molecular dynamics study of the hydration of lanthanum (III) and europium (III) including many-
 

Summary:  ) and effective ion-water pair potentials based on ab initio calculations with polarizable continuum model... . This could be easily understood from ab initio calculations on Ln3+ -H2O. The coordination energy... -7 potential. The AMOEBA parameters for the ions were obtained from ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
31 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

Summary:  on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
32 Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules
 

Summary:  systems have been identified as closed-shell paramagnetic molecules by means of ab initio calculations.33... as an Advance Article on the web 16th April 2009 DOI: 10.1039/b822262b By means of non-perturbative ab initio... antiaromatic rings with less than one hundred carbon atoms. I. ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
33 Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka)
 

Summary:  Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ...

  

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

 

Collection: Physics ; Chemistry

 
34 Curriculum Vitae Elisa Liberatore
 

Summary:  -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab initio simulations. The determination of the physical properties of hydrogen under extreme... interesting transitions occur is not accessible through experiments. The ...

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group

 

Collection: Physics

 
35 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

 
36 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

 
37 Joshua Schrier Lin-Wang Wang
 

Summary:  , such as semiconductor nanocrystals, an approximate ab initio potential may be constructed by patching together local... . Results on the effect of core, well, and shell thicknesses on the wavefunction and optical properties

  

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

 

Collection: Computer Technologies and Information Sciences

 
38 Ground-State Structure based on Realistic NN-Potentials H. Feldmeier, P. Krafft, T. Neff and R. Roth (GSI)
 

Summary:  on the spin orientation of the two particles. As a preliminary step towards a full ab initio calculation... structure calcu- lations based on realistic NN-interactions in a nearly ab initio way. Our next step... cannot be described by Slater determinants or a superpo- sition of shell ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung; Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
39 Theoretical study of the hydrated Gd3+ ion: structure, dynamics and
 

Summary:  distance in 2nd shell 4.65 ± 0.01 Å Residence time in 1st shell 372 ± 12 ps #12;19 Table 2: Ab initio... and the gadolinium ion. In this purpose accurate ab initio calculations have been performed on Gd3+ -H2O... with water molecules. Reference calculations, ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
40 The linearly scaling 3D fragment method for large scale electronic structure calculations
 

Summary:  . The Linearly Scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method... . This method has made ab initio simulations of thousand-atom nanosystems feasible in a couple of hours, while... , to study the properties of nanostructures, one needs to do ...

  

Source: Bailey, David H. - National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory; Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory

 

Collection: Computer Technologies and Information Sciences


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41 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

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

Summary:  . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ...

  

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

 

Collection: Chemistry

 
43 Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials
 

Summary:  . Ab initio calculations The interaction of a closed-shell rare gas atom with a 3 P atom gives rise... Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... ­Kr are computed at the coupled cluster single, double triple level of ...

  

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

 

Collection: Physics ; Chemistry

 
44 Atomic and electronic shells of Al77 X. G. Gong,1,2
 

Summary:  observations. Our calculations are based on the ab initio molecular dy- namics method.14 The electronic density... Atomic and electronic shells of Al77 X. G. Gong,1,2 D. Y. Sun,2,1 and Xiao-Qian Wang2 1 Institute... shell structures for the experimentally characterized Al77 . The onionlike Al77 structure can

  

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

 

Collection: Materials Science ; Physics

 
45 COMPARISON BETWEEN MAGNETIC-HYPERFINE-STRUCTURE PARAMETERS IN ScI AND TiI
 

Summary:  Sc et Ti sont respectivement 1,07 et 1,05. Abstract. 2014 Ab initio calculations of the second... , in order to understand the discrepancy between (XTi and (Xgo we performed ab initio evaluations... order effects, the ab initio evalua- tions of cx for Sc and Ti lead ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
46 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

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

  

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

 

Collection: Biology and Medicine ; Chemistry

 
47 Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements
 

Summary:  using the five ab initio approximations described in the text. Correlation effects in the 3d shell of Ni... affect electron charge density in the interior area of nickel ions and whether the ab initio approaches... , the quality of ab initio ...

  

Source: Zuo, Jian-Min "Jim" - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

 

Collection: Materials Science

 
48 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

 
49 Correlated Realistic Two-Body Interactions and the Tjon Line , H. Feldmeierc
 

Summary:  evident. Ab initio solutions of the nuclear many-body problem for p-shell nuclei, e.g. in the framework... of Green's Func- tion Monte Carlo or no-core shell model approaches, have demonstrated... as well as higher- order terms. We focus on the application of VUCOM in exact no-core shell ...

  

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

 

Collection: Physics

 
50 Published: March 09, 2011 r 2011 American Chemical Society 3085 dx.doi.org/10.1021/jp2003529 |J. Phys. Chem. B 2011, 115, 30853090
 

Summary:  of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics P. Ganesh* Center... of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular... of Li-ion batteries using ab initio methods. The calculations ...

  

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

 

Collection: Materials Science

 
51 Benchmarking VUCOM in the No-Core Shell Model and P. Navratil2
 

Summary:  -nucleon interactions. For p-shell nuclei this can be achieved, e.g., within the ab ini- tio no-core shell model (NCSM... initio NCSM to obtain de- tailed spectroscopic information for p-shell nuclei based on VUCOM. In order... Benchmarking VUCOM in the No-Core Shell ...

  

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

 

Collection: Physics

 
52 Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko
 

Summary:  atoms with closed-shell atoms and molecules. To our knowledge, our recent work was the first ab initio... experiment 10 , Tm is simplest for an ab initio study. The Tm atom has one hole in the f electronic shell 4f... Ab ...

  

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

 

Collection: Physics ; Chemistry

 
53 The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
 

Summary:  ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... to ab initio charge distributions on a representative set of finite clusters. The nonelectrostatic... -volume curves for cubic, tetragonal, orthorhombic and rhombohedral. The ab ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
54 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

 
55 Unitary Fermi gas in a harmonic trap S. Y. Chang and G. F. Bertsch
 

Summary:  19 March 2007; published 2 August 2007 We present an ab initio calculation of small numbers... the bulk behavior evolves as a function of the number of atoms, and to provide benchmark ab initio results... in the trap and is the pairing gap. There is no evidence of a shell correction ...

  

Source: Bertsch George F. - Department of Physics, University of Washington at Seattle

 

Collection: Physics

 
56 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

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

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

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
58 Ab initio study of the phase separation of argon in molten iron at high pressures
 

Summary:  Ab initio study of the phase separation of argon in molten iron at high pressures S. Ostanin,1 D... the lower melting temperatures of Fe obtained from DAC experiments compared to those obtained from ab initio... : Ostanin, D., S. Alfe`, D. Dobson, L. Vocadlo, J. P. Brodholt, and G. D. Price (2006), ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
59 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

 
60 Geometrical Dependence of High-Bias Current in Multiwalled Carbon Nanotubes B. Bourlon,1
 

Summary:  . However, ab initio calculations have shown that optical phonon energy changes barely with d [17]. Another... of the different shells that constitute a multi- walled carbon nanotube. The current is shown to be reduced... as the shell diameter is decreased or the length is increased. We assign this ...

  

Source: Plaçais, Bernard - Laboratoire Pierre Aigrain, Département de Physique, École Normale Supérieure

 

Collection: Physics


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61 Mon. Not. R. Astron. Soc. 367, 400406 (2006) doi:10.1111/j.1365-2966.2005.09960.x Improved HCN/HNC linelist, model atmospheres and synthetic spectra
 

Summary:  using the lab-determined energy levels where available, and the ab initio energy levels otherwise... available an extensive and accurate ab initio HCN and HNC linelist. This linelist has been used to compute... . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab ...

  

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

 

Collection: Physics

 
62 Phase Transitions Vol. 00, No. 00, June 2005, 110
 

Summary:  Duisburg, 47048 Duisburg, Germany (25 June 2006) We present ab initio density functional theory... compu- tational effort needed to accurately describe these systems, comprehensive ab initio... in an ab initio approach as presented in this study. 2 Computational ...

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry

 
64 Complex precipitation pathways in multi-component alloys
 

Summary:  use a first principle approach to estimate the required parameters. Ab initio calculations are carried... of the present model have been deduced from experimental data completed by ab initio calculations when necessary... to a cluster expansion of ab-initio calculations. This was done in ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
65 Gd(III) polyaminocarboxylate chelate: realistic many-body molecular dynamics simulations for molecular
 

Summary:  . A theoretical analysis, based on fitting a fluctuating charges model on ab initio data, also indicates... , for which ab initio calculations are tractable. Here L consists of the glycine N... contrast agents, i.e. carboxylate. Ab initio calculations were used to ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
66 MAGNETIC RESONANCE IN CHEMISTRY, VOL. 34, 646-649 (1996) Ab Znitio Studies of the [AX] Spin Systems of cis-
 

Summary:  ,University of Oslo, P.O. Box 1033Blindern, N-0315 Oslo,Norway Ab initio calculations of all indirect spin... results is estimated and their values are compared with recent experimental data. Ab initio calculated... accurate and provide informationnot availablefrom experiment. KEY WORDS NMR; I4N;I5N; "F; ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
67 Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method
 

Summary:  epl draft Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio... of magnetic coupling between atoms with numerous open-shells : an ab-initio method KNiF3 Ba2CoS3 YMnO3 Ni Ni F... or YMnO3 exhibit a very good accuracy compared either to the best ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
68 Quantitative analysis of the first-principles effective Hamiltonian approach to ferroelectric perovskites
 

Summary:  the effective- Hamiltonian transition temperatures with those obtained in a fully ab initio molecular dynamics... in the construction of the effective Hamiltonian di- rectly from ab initio results, the general accuracy and physi... -model calculations of total energies and forces, instead of ...

  

Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics ; Materials Science

 
69 Vol. 30 (1999) ACTA PHYSICA POLONICA B No 4 ACOUSTIC PHASE LENSES IN SUPERFLUID HELIUM
 

Summary:  ;inside the shell#17; are reversed (for anomalous, wormhole, lenses such notions are absent ab initio... -energy density and pres- sure, u a is the timelike unit tangent vector, (3) g ab is the 3-metric of shell... #29;uid#17; phases. It is shown that these shells form ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
70 920 The Journal of Physical Chemistry, Vol. 83, No. 8, 1979 Schor et al. 176th NationalMeeting of the American Chemical Society, Miami,
 

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

  

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

 

Collection: Chemistry ; Environmental Sciences and Ecology ; Geosciences

 
71 ShortRange Repulsive and Tensor Correlations in Nuclei T. Ne# and H. Feldmeier (GSI)
 

Summary:  to perform quasi­exact ab initio calculations of the nuclei up to A = 8-12 with real­ istic interactions [1... ,2]. For bigger nuclei these calculations become exceedingly di#cult. Our aim is to perform approximate ab initio... nucleons in the s­shell, here the nucleons are found with ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung

 

Collection: Physics

 
72 Short-Range Repulsive and Tensor Correlations in Nuclei T. Neff and H. Feldmeier (GSI)
 

Summary:  to perform quasi-exact ab initio calculations of the nuclei up to A = 8-12 with real- istic interactions [1... ,2]. For bigger nuclei these calculations become exceedingly difficult. Our aim is to perform approximate ab... initio calculations of larger nuclei where the short-range central and tensor ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung

 

Collection: Physics

 
73 www.sciencemag.org/cgi/content/full/312/5777/1199/DC1 Supporting Online Material for
 

Summary:  , which are in an excellent agreement with the results obtained from ab initio calculations. At the same... time, the DFTB method being computationally less expensive than the ab initio approach, makes... temperature: 600°C. #12;3 Figure S2: Lattice resolution transmission electron microscopy image of a ...

  

Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki

 

Collection: Materials Science

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

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

  

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

 

Collection: Chemistry

 
75 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... in collaboration with Butler et al.'s experimental study, using the ab initio effective valence shell Hamiltonian... are performed, one in which the ground ...

  

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

 

Collection: Chemistry

 
76 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... Chemical Sensors: A Computational Design Approach Wed 17:15 ­ 18:15 Electronic properties of core-shell

  

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

 

Collection: Physics

 
77 Wir sind eines der fhrenden herstellerunabhngigen Beratungsunternehmen und Systemintegrator fr Data Warehouse, Business Intelligence und CRM im deutschsprachigen
 

Summary:  Know-how in Software von Ab Initio, IBM (Cognos, Infosphere, Websphere), Informatica, Micro... , MDX, SQL, VBScript, Unix Shell, etc.) Consultants Data Warehouse / Business Intelligence (m/w) für die

  

Source: Morik, Katharina - Fachbereich Informatik, Universität Dortmund

 

Collection: Computer Technologies and Information Sciences

 
78 A LagrangianEulerian shellfluid coupling algorithm based on level sets
 

Summary:  . In contrast to Eulerian approaches, boundary condi- tions are enforced at material surfaces ab initio and re... A Lagrangian­Eulerian shell­fluid coupling algorithm based on level sets Fehmi Cirak a,*, Rau... flexible thin-shell structure. A standard Eulerian finite volume formulation on a fixed Cartesian ...

  

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

 

Collection: Computer Technologies and Information Sciences ; Materials Science

 
79 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

 
80 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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81 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

 
82 Presented by Building Nuclei from the Ground Up
 

Summary:  will · Enlarge ab-initio square to mass 100 · Enable initial global DFT calculations with restored symmetries... (6-D tensor) weakly bound and unbound nuclei. Coupled-cluster theory: Ab initio in medium mass nuclei... for nuclei E = H = e-THeT ab...H = 0ij... RH = E*R #12;7 Dean_NCCT_SC07 ...

  

Source: Oak Ridge National Laboratory Fossil Energy Program

 

Collection: Fossil Fuels

 
83 RPA and ERPA with Correlated Realistic NN Interactions P. Papakonstantinou, N. Paar, H. Hergert, R. Roth
 

Summary:  Operator Method (UCOM) pro- vides a powerful scheme for carrying out ab initio nu- clear structure... into account. First results ranging from no-core shell model to Hartree- Fock (HF) and perturbation... , closed-shell nuclei have been considered so far. First, HF calculations of the nuclear ground state

  

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

 

Collection: Physics

 
84 Importance Truncated No-Core Shell Model Institut fur Kernphysik, TU Darmstadt, Schlossgartenstr. 9, 64289 Darmstadt, Germany
 

Summary:  , Schlossgartenstr. 9, 64289 Darmstadt, Germany One of the most universal tools for the ab initio so- lution... Importance Truncated No-Core Shell Model R. Roth Institut f¨ur Kernphysik, TU Darmstadt... of the nuclear many-body problem is the No-Core Shell Model (NCSM). It is widely used for the descrip- ...

  

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

 

Collection: Physics

 
85 Optical properties of a photonic crystal of hollow spherical shells Rajesh Rengarajana)
 

Summary:  . Phys. 111, 345 1999 . 16 S. Johnson and J. Joannopoulos, The MIT Photonic-Bands Package, http://ab-initio... Optical properties of a photonic crystal of hollow spherical shells Rajesh Rengarajana) Electrical... shells. These samples are fabricated using a double-template method, which allows for extensive control

  

Source: Colvin, Vicki L.- Department of Chemistry, Rice University; Mittleman, Daniel - Department of Electrical and Computer Engineering, Rice University

 

Collection: Chemistry ; Engineering ; Materials Science ; Physics

 
86 Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations
 

Summary:  Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... - neous shear deformation or certain phonon modes.1,2 For ex- ample, it was found by ...

  

Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science

 
87 An ab initio investigation on the zinc-blende MnAs nanocrystallite M. C. Qian, C. Y. Fong, and W. E. Pickett
 

Summary:  An ab initio investigation on the zinc-blende MnAs nanocrystallite M. C. Qian, C. Y. Fong, and W. E... of the zinc-blende ZB MnAs have recently been synthesized on the GaAs 001 surface. We apply an ab initio... using an ab initio pseudopotential method with a ...

  

Source: Pickett, Warren - Department of Physics, University of California, Davis

 

Collection: Physics

 
88 Lawrence Livermore National Laboratory Proposal to Participate in the Carbon and
 

Summary:  : Ab initio molecular dynamics simulation of hydrogen storage in carbon nanostructures Proposed... of hydrogen storage in carbon nanostructures. Our approach will be to use ab initio molecular dynamics based... ) Determine the effect of including metals (e.g., Ti) in the nanostructure Ab ...

  

Source: DOE Office of Energy Efficiency and Renewable Energy, Hydrogen, Fuel Cells and Infrastructure Technologies Program

 

Collection: Energy Storage, Conversion and Utilization ; Renewable Energy

 
89 P... ,,RG He, Ne, Ar... interactions: Ab initio potentials and collision Department of Chemistry, Oakland University, Rochester, Michigan 48309
 

Summary:  RG Cl,,2 P... ,,RG He, Ne, Ar... interactions: Ab initio potentials and collision properties R... initio and previously available empirical potentials. The performance of ab initio potentials... . The accuracy of these empirical potentials was also challenged by the re- cent ...

  

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

 

Collection: Physics ; Chemistry

 
90 SUPPORTING ONLINE MATERIAL: Structure and Energetics of the Hydronium Hydration Shells
 

Summary:  ) model, possibly first depicted in the ab-initio molecular dynamics trajectory of Ref. (10), analogous HB... SUPPORTING ONLINE MATERIAL: Structure and Energetics of the Hydronium Hydration Shells Omer... shells is their inherent connection with mechanisms proposed for proton mobility in liquid water. Recent

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
91 The neural origins of shell structure and pattern in aquatic mollusks
 

Summary:  are created ab initio, the model predicts how the system responds to perturbations in the pattern. Ablation... The neural origins of shell structure and pattern in aquatic mollusks Alistair Boettigera , Bard... the neurosecretory system of aquatic mollusks generates their diversity of shell structures and ...

  

Source: Planqué, Bob - Department of Mathematics, Vrije Universiteit Amsterdam

 

Collection: Mathematics ; Environmental Sciences and Ecology

 
92 J.Org. Chem. 1989,54, 2931-2935 Electronic Factors Influencing the Activation Barrier of the Diels-Alder
 

Summary:  -Alder Reaction. An Ab Initio Study 2931 Robert D. Bach,* Joseph J. W. McDouall, and H. Bernhard Schlegel... of Chemistry, Mercy College of Detroit, Detroit, Michigan 48219 Receiued February 9, 1989 Ab initio molecular... . Semiempirical calculations favor an asynchronous pathway3while ab ...

  

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

 

Collection: Chemistry

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

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

  

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

 

Collection: Physics

 
94 Physica B 359361 (2005) 205207 Exchange coupling in Eu compounds
 

Summary:  Institute of Physics, AS CR, Prague, Czech Republic Abstract Using ab initio electronic structure... the delocalized valence electrons, which gives rise to a variety of magnetic behaviors [1]. The ab initio... -local approximations [3,4] have notorious problems in dealing with the strong correlations within ...

  

Source: Pickett, Warren - Department of Physics, University of California, Davis

 

Collection: Physics

 
95 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

Summary:  Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab initio analysis,11,12 the observed variety of Pt nanoshapes... common shapes as well as the tetrahexahedron crys- tals are not addressed by ab ...

  

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

 

Collection: Materials Science

 
96 Interatomic potentials for atomistic simulations of the Ti-Al system Rajendra R. Zope and Y. Mishin*
 

Summary:  by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were... and theoretical, have been devoted to the study of such properties.5­13 Accurate ab initio studies... of ab initio ...

  

Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science

 
97 Inner-Shell Excitation Spectroscopy of Polymer and Monomer Isomers of Dimethyl S. G. Urquhart, A. P. Hitchcock,*, A. P. Smith, H. Ade, and E. G. Rightor
 

Summary:  polymeric (XAS) form. Ab initio calculations are used to provide a detailed interpretation of the spectra... used ab initio calculations based on Kosugi's "GSCF3" methodology10 to provide improved theo- retical... . Calculations The ground state structures of 1,4-DMP, 1,3-DMP, and 1,2- DMP were provided from ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
98 Quantum Size Effects in the Polarizability of Carbon Fullerenes G. K. Gueorguiev,1
 

Summary:  for this system, only recently experimental measurements [4] and ab initio calculations [5­7] on isolated... determined by ab initio calculations for simpler structures [10]. The accuracy of this model--which has been... ,11]--is validated by carrying out additional calculations using ab ...

  

Source: Tománek, David - Department of Physics and Astronomy, Michigan State University

 

Collection: Materials Science

 
99 APS/123-QED Shell-wise Mackay transformation in iron nano-clusters
 

Summary:  theory (DFT) [12] with the Vi- enna Ab-initio Simulation Package (VASP) [13, 14]. We used the generalized... APS/123-QED Shell-wise Mackay transformation in iron nano-clusters Georg Rollmann1 , Markus E... shells are partially transformed along the Mackay path between icosahedral and cuboctahedral geometry

  

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

 

Collection: Physics

 
100 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


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