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Sample search results for: ab initio hybrid

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1 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... ), as well as hybrid methods, will also be discussed. Other topics that may be presented include how

  

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

 

Collection: Mathematics

 
2 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

 
3 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

 
4 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

 
5 Dec 2, 3, 4, 2009 Theory days
 

Summary:  from Ab Initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations 11:00 - 11... /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... :00 : E. Dumont (ENS, Lyon) What can hybrid ...

  

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

 

Collection: Physics

 
6 Dec 2, 3, 4, 2009 Theory days
 

Summary:  Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab Initio and hybrid quantum mechanics... /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... immersed in water: Direct and indirect effects 14:00 - 15:00 ...

  

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

 

Collection: Physics

 
7 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

 
8 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

 
9 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

 
10 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

 
11 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

 
12 W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390
 

Summary:  -free) methods (11­22), the hybrid approach combining template-based and ab initio methods (23), and meta- domain... -based and ab initio methods. The preli- minary version of the server was ranked among the top domain prediction... . These methods can be roughly classified into four ...

  

Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia

 

Collection: Computer Technologies and Information Sciences

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

Summary:  /MNDO hybrid calculation (8.1 eV) [Bettinger et al., 2003]. #12;Action-Derived Ab Initio Molecular Dynamics 475... 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 ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
14 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

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

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

  

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

 

Collection: Chemistry

 
16 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

 
17 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

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

Summary:  automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward aB initio ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

Summary:  automatic procedures for ab initio point selection that can optimize this decline. 22 NHHN + 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward ab initio ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
20 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:  -1 ] Wavelength [m] Ab initio Hybrid Figure 2. The opacity function of HCN/HNC at 2800 K, the lines... ] Wavelength [m] Ab initio Hybrid Figure 3. The opacity function of HCN/HNC at 2800 K, the lines have been... (K) log(P [dyne cm-2 ]) Hybrid ...

  

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

 

Collection: Physics


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21 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

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

Summary:  :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... position in "ab-initio molecular and materials modelling") · September 2006: First informal CMM QM

  

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

 

Collection: Biology and Medicine ; Chemistry

 
23 Hybrid Ferromagnetic Semiconductors The electronic structure and magnetic properties of a relatively new class of materials, organic-
 

Summary:  to study the electronic structure of hybrids. This method is implemented in the Vienna Ab-initio Simulation... principles ab initio electronic structure methods [10­12]. Such studies shed more light on their intrinsic... .2. Computational Methods First-principles ab-initio method within ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
24 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

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

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

  

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

 

Collection: Chemistry

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

Summary:  is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... is to discuss those ab initio type of calculations of the correlation contributions to cohesion. From them... are required for ab initio calculations of cohesive energies. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
27 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

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

Summary:  #12;48 FMO ab initio HA ab initio 5d Rigged QED... - ...

  

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

 

Collection: Physics ; Materials Science

 
29 MaterialsScienceandEngineeringDepartmentColloquium 4:00 p.m., monday, September 19, 2011
 

Summary:  for structure discovery. The first approach - based on evolutionary algorithms coupled to ab-initio relaxations... to efficiently predict nanostructure formation of hybrid polymer/nanoparticle systems. We present results... -copolymer/nanoparticle hybrid materials. For Li-Be we discover several stable phases under pressures and ...

  

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

 

Collection: Materials Science

 
30 Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
 

Summary:  Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be calculated easily using ab initio calculations and fitting ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
31 This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a
 

Summary:  into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... feature of ab initio approaches is that they ...

  

Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia

 

Collection: Computer Technologies and Information Sciences

 
32 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

 
33 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

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

Summary:  .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ...

  

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

 

Collection: Chemistry

 
35 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

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

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

  

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

 

Collection: Chemistry

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

Summary:  equilibrium. Ab-initio approaches are especially relevant - in particular within density functional theory... and nano- and hybrid structures, in particular on the basis of semiconductors and oxides, as well

  

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

 

Collection: Physics

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

Summary:  to fitting ab initio points. Among the approaches used are cubic splines, least squares fitting, and hybrid... of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... the past decade in electronic structure theory allows for direct use of ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
39 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

 
40 Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation
 

Summary:  with a hybrid ab-initio/ continuum 3-D model. One particular area of emphasis will be on dislocation interaction... will simulate dislocation core and twin properties with a hybrid ab-initio/ continuum 3-D model. One particular... novel hybrid ab ...

  

Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles

 

Collection: Materials Science


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41 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels
 

Summary:  challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio computational method that is based... for electrokinetic flow dynamics including ab-initio descriptions of ionic fluid-surface interactions

  

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

 

Collection: Engineering

 
42 Gene finding with Hidden Markov
 

Summary:  , Glimmer, SNAP · Hybrids ­ GenomeScan, Genie · Comparative ­ Rosetta, SLAM, Twinscan #12;Ab-initio gene... ATGTAAC TGAA #12;Using GHMMs for ab-initio gene #12;Using GHMMs for ab-initio gene In practice, have... observed sequence TAATATGTCCAC GG TTGTACAC GGCA G GTATTGAGGTATTGAG ATGTAAC TGAA #12;Using ...

  

Source: Pachter, Lior - Department of Mathematics, University of California at Berkeley

 

Collection: Mathematics ; Biotechnology ; Biology and Medicine

 
43 Interatomic potential for silicon defects and disordered phases Joa~o F. Justo
 

Summary:  parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ...

  

Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Materials Science ; Mathematics ; Physics

 
44 Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
 

Summary:  Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... to give an ab initio approach to treating chemical ...

  

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

 
45 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the Au­S interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ...

  

Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
46 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the Au­S interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ...

  

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

 

Collection: Materials Science

 
47 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

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

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

  

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

 

Collection: Physics ; Materials Science

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

Summary:  Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-centered Density... dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab ...

  

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

 

Collection: Chemistry

 
50 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

 
51 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

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

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

  

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

 

Collection: Physics ; Chemistry

 
53 Systematic Validation and Improvement of Quantum Chemistry Methods for the Prediction of Physical and Chemical Properties
 

Summary:  -empirical Hamiltonians, wavefunction-based ab initio molecular orbital theory, and Density Functional Theory (DFT) while... are intended to help "virtual measurements" supplant "calculated results." The results from ab initio... calculations differ from experiment by systematic biases, not random errors. For ...

  

Source: Magee, Joseph W. - Experimental Properties of Fluids Group, Physical and Chemical Properties Division, National Institute of Standards and Technology

 

Collection: Chemistry

 
54 Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2
 

Summary:  Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 C. L. Henley,1... By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys... , which can be unfeasible with current fast ab- initio codes using density functional theory, such as ...

  

Source: Henley, Christopher L. - Department of Physics, Cornell University

 

Collection: Physics ; Materials Science

 
55 Environment-dependent interatomic potential for bulk silicon Martin Z. Bazant and Efthimios Kaxiras
 

Summary:  of Eq. 13 allows us to quantify the relative bending strength of the hybrid bonds. The ab initio value... and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two... , making an ab initio ...

  

Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Materials Science ; Mathematics ; Physics

 
56 1. Phys.: Condens. Malter 7 (1995)577-584. Printed in the UK Structuralpropertiesof siliconclusters: an empirical
 

Summary:  the ab initio molecular dynamics relaxes ions and electrons simultaneously, the calculations become too... different from the ab initio results [12]. Consequently the experimental results on clusters cannot... ,asfollow. Comparing the bond angle distribution of silicon clusters obtained from SW-potential and ...

  

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

 

Collection: Materials Science ; Physics

 
57 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

 
58 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

 
59 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

 
60 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


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61 Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics
 

Summary:  Ab initio density-functional calculations in materials science: from quasicrystals over microporous... .1088/0953-8984/22/38/384205 Ab initio density-functional calculations in materials science: from quasicrystals over microporous... allowing us to bridge the gaps in the temperature, pressure, time and length ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio density functional approach the structural and phase stabilities, enthalpies... dependent free energies, and point defect properties have been derived from ...

  

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

 

Collection: Physics ; Materials Science

 
63 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

 
64 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

 
65 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

 
66 Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1
 

Summary:  Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 and Dario Alfe`1,2 1... , with thermal averages calculated using ab initio molecular dynamics. The resulting melting curve is in good... - ture of 955 K. The first fully ab initio determination of ...

  

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

 

Collection: Chemistry ; Geosciences ; Physics

 
67 Bringing the genome to life.Bringing the genome to life. An Integrated Solution: Informational Genomics
 

Summary:  % Ab initio genes* 325 185 57% #12;Performance Summary from Chromosome 22 Dunham et al. (1999) EVGs... Validation fraction Known genes* 247 208 85% Related genes* 150 97 66% Predicted genes* 148 77 67% Ab initio... % Predicted genes* 148 77 67% Ab initio genes* 325 185 ...

  

Source: Boguski, Mark S. - Center for Biomedical Informatics, Harvard University

 

Collection: Mathematics ; Biology and Medicine

 
68 Contact Dependence of Carrier Injection in Carbon Nanotubes: An Ab Initio Study Norbert Nemec,1
 

Summary:  Contact Dependence of Carrier Injection in Carbon Nanotubes: An Ab Initio Study Norbert Nemec,1... -Au interface and transport properties of a nanotube-Al junction [11]. Ab initio calcu- lations furthermore... , and an extrapolation to experimentally relevant system sizes is difficult. Here we combine ...

  

Source: Cuniberti, Gianaurelio - Institute for Materials Science and Max Bergmann Center for Biomaterials, Technische Universität Dresden; Tománek, David - Department of Physics and Astronomy, Michigan State University

 

Collection: Materials Science ; Physics

 
69 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

 
70 version of 11 March 1994 RRRaaammmaaannn QQQBBBrrraaannnccchhh LLLiiinnneee SSShhhaaapppeeesss
 

Summary:  ­branch Raman line shift cross sections. More recently, an ab initio intermolecular potential for this system... quality ab initio calculations and subsequently scaled to agree with the potential inferred from the van... and the scaled ab initio potential is in good ...

  

Source: Goddard Institute for Space Studies (NASA)

 

Collection: Environmental Sciences and Ecology ; Geosciences

 
71 Density Functional and Ab Initio Studies on Structures and Energies of
 

Summary:  Density Functional and Ab Initio Studies on Structures and Energies of the Ground State of Cr... .interscience.wiley.com). DOI 10.1002/qua.21099 ABSTRACT: CrCO was studied using density functional theory (DFT) and ab initio... Chem 107: 458­463, 2007 Key words: density functional theory; ...

  

Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

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

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

  

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

 

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

 
73 Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals R. G. Hennig
 

Summary:  Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals R. G... October 2004; published 4 April 2005 The ab initio phase diagram determines the energetic stability... of the icosahedral TiZrNi quasicrystal. The complete ab initio ...

  

Source: Henley, Christopher L. - Department of Physics, Cornell University

 

Collection: Physics ; Materials Science

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
75 Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2,
 

Summary:  and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees with available ab initio data... in properties of specific materials. This has been ...

  

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

 

Collection: Materials Science

 
76 This article was downloaded by:[Shehadeh, M. A.] [Shehadeh, M. A.]
 

Summary:  approach that links the parametric dislocation dynamics method with ab initio calculations. The hybrid... interfaces are considered and the lattice resistance of dislocation motion is estimated through the ab initio... combined with ab ...

  

Source: Kioussis, Nicholas - Department of Physics and Astronomy, California State University, Northridge

 

Collection: Materials Science

 
77 Molecular Caps for Full Quantum Mechanical Computation of PeptideWater Interaction Energy
 

Summary:  in biological molecules like proteins or polypeptides, standard ab initio meth- ods1­3 that include entire... that the MFCC approach is capable of giving excellent ab initio energies com- pared to the full system ab initio... quantum mechanical fashion using varies ...

  

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

 

Collection: Chemistry

 
78 An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution
 

Summary:  An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates... in the context of an ab initio calculation even when the dielectric relaxation time of the solvent is long... - consuming ab initio electronic structure methods. ...

  

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

 

Collection: Chemistry

 
79 Relationships between bridging oxygen 17 O quadrupolar
 

Summary:  1999 Abstract We have performed ab initio calculations on the model cluster (OH)3Ge±O±Ge(OH)3 in order... for commonly used spin 1/2 probes such as 13 C and 29 Si. Ab initio calculations have assisted in estab... glasses and crystals [11,12]. The extension of ab ...

  

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

 

Collection: Chemistry ; Materials Science

 
80 Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
 

Summary:  performance. Computed intensities were compared with results from conventional correlated ab initio methods MP... made citing the successes of DFT compared to conventional ab initio methods, in computing molecular... data than conven- tional correlated ab initio ...

  

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

 

Collection: Chemistry


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81 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

 
82 Understanding Biology from the Atomistic Scale
 

Summary:  for the electrons Predict physical and chemical properties of systems (= ab initio = first principles) #12;Formation... of CambridgeUniversity of Cambridge ConclusionsConclusions · Demonstrated that ab initio calculations... first principles calculations. 3. Inhibition of the cyclin dependent kinase CDK2. ...

  

Source: de Gispert, Adrià - Machine Intelligence Laboratory, Department of Engineering, University of Cambridge

 

Collection: Computer Technologies and Information Sciences

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

Summary:  Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular... February 25, 2003 In ab initio molecular dynamics, whenever information about the potential energy surface... advances for both approaches are discussed. Key Words : ...

  

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

 

Collection: Chemistry

 
84 Philosophical Magazine, Vol. 87, No. 10, 1 April 2007, 15131529
 

Summary:  are investigated using a hybrid approach that links the parametric dislocation dynamics method with ab initio... the ab initio-determined GSFS. The effects of the mismatch in the elastic properties, GSFS and lattice... the past few years, the Peierls­Nabarro (PN) model combined with ...

  

Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles

 

Collection: Materials Science

 
85 ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION
 

Summary:  in fullerene C60. #12;AB-INITIO GUTZWILLER METHOD... 13 2.4. DIFFERENT ORBITAL SYMMETRIES: FULLY HYBRIDIZED... hybridized generalization. However, as we want to treat realistic bands, we do not use the canonical #12;AB-INITIO... were the 7s, 6p, #12;AB-INITIO GUTZWILLER METHOD... 21 6d, ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
86 Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Xin Xu and William A. Goddard, III*
 

Summary:  from GGA and hybrid methods compare much more favorably with those from the ab initio calculations... comparable to the best ab initio results. The best hybrid method is X3LYP, which consistently gives the best... dimer, achieving this level of accuracy requires ...

  

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

 

Collection: Materials Science

 
87 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

 
88 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

 
89 Pure Appl. Chem., Vol. 74, No. 6, pp. 907914, 2002. 2002 IUPAC
 

Summary:  of methods for predicting protein structure from sequence: compara- tive and ab initio modeling... and selecting the best match [11­13]. In the ab initio category, there is no strong dependence on database... grew more distant. Ab initio prediction Target sequences ...

  

Source: Samudrala, Ram - Department of Microbiology, University of Washington at Seattle

 

Collection: Biotechnology ; Biology and Medicine

 
90 Overbending of the longitudinal optical phonon branch in diamond as evidenced by inelastic neutron and x-ray scattering
 

Summary:  the , , and directions, respectively confirms previous ab initio lattice-dynamics calculations, thus providing... -binding molecular-dynamics study8 and finally in an ab initio density-functional response calculation.9 The latter... function S(Q, ) for INS, as obtained from the complete three-dimensional 3D ...

  

Source: Weinstein, Benard.A. - Department of Physics, State University of New York at Buffalo

 

Collection: Materials Science

 
91 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces
 

Summary:  Chapter 6 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces In this chapter, first principle... of first principles calculations was carried 1 3,4 5 5 6 7 #12;Ab-initio HRTEM simulation of {111} Ag... and are therefore not suitable for the present comparison with Ab-initio HRTEM simulations. 3 4 3 11 12 13,14 15 4 3

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

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

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

  

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

 

Collection: Chemistry

 
93 Chapter 36. Ab-Initio Calculations of Photonic Structures Ab-Initio Calculations of Photonic Structures
 

Summary:  Chapter 36. Ab-Initio Calculations of Photonic Structures 36-1 Ab-Initio Calculations of Photonic... and polychromatic light. #12;Chapter 36. Ab-Initio Calculations of Photonic Structures 36-2 RLE Progress Report 151... equal to the nearest-neighbor waveguide spacing. #12;Chapter 36. Ab-Initio Calculations of ...

  

Source: Massachusetts Institute of Technology (MIT), Space Nanotechnology Laboratory

 

Collection: Physics ; Materials Science

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
95 Extreme hydrogen sensitivity of the transport properties of single-wall carbon-nanotube capsules Antonis N. Andriotis,1,
 

Summary:  are complemented by accurate ab initio calculations performed using the den- sity functional theory DFT based... GAUSSIAN 98 program.23 The ab initio method is used to calculate total energies of all the relaxed... details . Our ab initio calculations estimate the ...

  

Source: Srivastava, Deepak - Center for Nanotechnology, NASA Ames Research Center

 

Collection: Materials Science

 
96 SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO
 

Summary:  SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO NUMERICAL LOCAL ORBITALS METHOD A.V. POSTNIKOVa... . The electronic structure of ideal bulk SnO2 is well studied by ab initio calculations (Peltzer y Blanc´a, Svane... , structure relaxation and ­ in perspective ­ dynamic properties of tin dioxide on an ...

  

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

 

Collection: Physics

 
97 Introduction and overview Scientific reports on the research fields
 

Summary:  , and between the time covered by even longest possible ab-initio molecular dynamics runs and the characteristic... application oriented projects: ab- initio approaches to elasticity, plasticity and theoretical strength... of materials in Project B1, magnetic transport theory and magneto-optical properties in Project B2, ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  . 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 initio molecular dynamic simulations of ion solvation have... been reported.8-10 However, most of the ab initio ...

  

Source: 

 

Collection: Chemistry ; Biology and Medicine

 
99 RESEARCHARTICLE Copyright 2005 American Scientific Publishers
 

Summary:  ./Multiscale Simulation of Organic/Inorganic Hybrid Materials Fig. 9. Snapshots from ab initio MD for the attack of 4 e... impossible using ab initio methods and even classical methods with chem- ically detailed force fields. Hence... at the electronic, atomistic, and mesoscale lev- els, ...

  

Source: McCabe, Clare - Department of Chemical and Biomolecular Engineering, Vanderbilt University

 

Collection: Computer Technologies and Information Sciences ; Engineering

 
100 Published: January 27, 2011 r 2011 American Chemical Society 1264 dx.doi.org/10.1021/jp109456v |J. Phys. Chem. A 2011, 115, 12641271
 

Summary:  calculations were performed using DFT and ab initio methods. In the DFT calculations, we used six hybrid (B3LYP... of CF3Br are obtained using the multi- configurational spin-orbit ab initio method. The crossing point... -lying electronic states.12,13,18 In a recent SO ...

  

Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry


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