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Sample search results for: ab initio quality

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

Summary:  , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ...

  

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

 

Collection: Physics

 
2 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

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

Summary:  as important as a good-quality electronic structure calculation for determin- ing the PES. Since the ab initio... VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
4 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

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

  

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

 

Collection: Chemistry

 
5 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

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

Summary:  were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ...

  

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

 

Collection: Chemistry

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

Summary:  were calculated using high quality DFT methods. Ab initio DFT calculations have proven to be very... Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab ...

  

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

 

Collection: Chemistry

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

Summary:  include some element of the non-locality of ab initio pseudopo- tentials. Results of similar quality have... EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... was to direct the potential of the ab initio simulation codes developed in academia towards the necessities... arising from industrial research. Over the next decade, significant advances in ...

  

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

 

Collection: Physics ; Materials Science

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

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

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
11 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

 
12 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

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

Summary:  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 initio energies was computed, for He­H 2 geometries... He­H 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

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

 

Collection: Physics

 
14 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  to experimental spectra whereas the ab initio poten- tial reflects the quality of the quantum chemistry... in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, ...

  

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

 

Collection: Chemistry

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

Summary:  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 initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

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

 

Collection: Physics

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

Summary:  well with the previ- ous ab initio data taking into account a superior quality of our calculations... . CONCLUSIONS 1 High-quality ab initio CCSD T calculations with the ex- tended basis set augmented by the bond... and chloride anion with Ar and Kr. Analytical fits ...

  

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

 

Collection: Physics ; Chemistry

 
17 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

Summary:  .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. without using prior sequence data. Here we present... the results of side-by-side evaluations of six of the most widely used ab ...

  

Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University

 

Collection: Environmental Sciences and Ecology

 
18 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

 
19 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

 
20 A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES
 

Summary:  lengths based upon the variables. Pauling potential curves, semi-empirical PM3 and ab initio HF 6-31G... to the bond type and other structural characteristics. PLS (r>0.9) and ab initio shows to predict/calculate d... as source of high-quality experimental bond lengths d. Bond ...

  

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

 

Collection: Chemistry


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21 THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA-TORY AND AB INITIO STUDY
 

Summary:  02138. Millimeter wave spectroscopy and ab initio calculations are used to explore the potential energy... THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA- TORY AND AB... INITIO STUDY ALDO J. APPONI, LUCY M. ZIURYS, Department of Chemistry, Department of Astronomy, and Stew

  

Source: Ziurys, Lucy M. - Steward Observatory & Department of Chemistry and Biochemistry, University of Arizona

 

Collection: Physics ; Chemistry

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

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

  

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

 

Collection: Physics ; Chemistry

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

Summary:  -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 categories: template-based methods (6­10), ab initio (template... -free) methods (11­22), the hybrid approach combining template-based and ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
24 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

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

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
25 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

 
26 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

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

Summary:  . The goals of the present study are as follows: i Generate the set of quality ab initio nonrelativistic... as follows. 1 Ab initio potentials of high quality are derived. They agree well with those determined from... Dynamics of O,,3 Pj...¿Rg collisions on ...

  

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

 

Collection: Physics ; Chemistry

 
28 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio methods... . All ab-initio calculations in this work are carried out with VASP [5­7], using the Projector Augmented

  

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

 

Collection: Physics

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

Summary:  , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass method Challenge for computational nanoscience. Ab initio... elements and reliability New methodology and ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
30 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

 
31 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

 
32 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

Summary:  the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab initio method, which is derived from the Born-Oppenheimer approximation, is pre- cise... to be evaluated and is suited for large systems. It is faster than the ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences

 
33 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

 
34 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

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

Summary:  and formation. It is fairly routine now to perform high-quality ab initio calculations for hundreds to thousands... 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 ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

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

  

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

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

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

Summary:  quality DFT methods. Ab-initio DFT calculations have proven to be very reliable in calculating properties... 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 ...

  

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

 

Collection: Chemistry

 
38 Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function
 

Summary:  Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ...

  

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

 

Collection: Physics ; Chemistry

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
40 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  ]. Such models can be useful, but for accuracy and reliability they cannot match high­quality ab initio... of hexagonal­close­packed iron are calcu­ lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ...

  

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

 

Collection: Physics ; Geosciences


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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
42 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

 
43 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

 
44 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

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

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

  

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

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
46 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

 
47 Relationships between bridging oxygen 17 O quadrupolar coupling
 

Summary:  have performed ab initio calculations on the model cluster OH 3Si­O­Si OH 3 with lithium or sodium... ­9 have shown that ab initio quantum chemical calculations can be a powerful tool for researchers trying... to connect measured 17 O NMR parameters to structural features. Indeed, the Tossell group's ...

  

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

 

Collection: Chemistry ; Materials Science

 
48 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

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

Summary:  dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... ' and initio means `first-principles'; thus the term ...

  

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

 

Collection: Chemistry

 
50 Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first
 

Summary:  .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... behaviour at core pressures, and ab initio estimates of the high ...

  

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

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

Summary:  to the quality of the ab initio calculationsthemselves.As we already mentioned previously, we certainly do... al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
52 London Centre for Nanotechnology University College London
 

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

  

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

 

Collection: Chemistry

 
53 E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler
 

Summary:  E#ective potentials for quasicrystals from ab­initio data Peter Brommer # and Franz G... and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab­initio... matching; quasicrystal; e#ective potential; molecular dynamics; ab initio 1 Introduction Large

  

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

 

Collection: Physics

 
54 Effective potentials for quasicrystals from ab-initio data Peter Brommer
 

Summary:  Effective potentials for quasicrystals from ab-initio data Peter Brommer and Franz G¨ahler Institut... and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio... matching; quasicrystal; effective potential; molecular dynamics; ab initio 1 ...

  

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

 

Collection: Physics

 
55 BIOINFORMATICS Vol. 00 no. 00 2005
 

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

  

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

 

Collection: Biology and Medicine ; Biotechnology

 
56 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:  . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab initio energy levels. The quality... using the lab-determined energy levels where available, and the ab initio energy levels otherwise... available an extensive and accurate ab ...

  

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

 

Collection: Physics

 
57 Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc
 

Summary:  and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ab initio approach and the less computationally demanding... experimental and ab initio data for diamond, ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
58 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

 
59 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

 
60 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


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61 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

 
62 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

 
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 Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra
 

Summary:  the quality of the ab initio analytical potential by comparing to existing experi- mental spectra... . It should be noted that the quality of the analytical fit--in addition to the quality of the ab initio... dimer system through fitting of ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

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

Summary:  Vol. 42 (2011) ACTA PHYSICA POLONICA B No 3­4 AB INITIO NUCLEAR THEORY -- PROGRESS AND PROSPECTS... of these ab initio no core methods are their flexibility for choosing (1) the Hamiltonian; (2) the method... of these approaches. #12;Ab Initio Nuclear Theory -- ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
67 Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2
 

Summary:  harmonic form, and MMFF94 values. This is indicative of the quality of our ab initio calculations; we... or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... between the ab ...

  

Source: Wilson, Mark R. - Department of Chemistry, University of Durham

 

Collection: Chemistry

 
68 Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara
 

Summary:  for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab initio level.30­34 While these previous quantum mechanical studies... multiple adsorbates, require large scale simulations beyond the limitations of purely ...

  

Source: Batista, Victor S.- Department of Chemistry, Yale University

 

Collection: Chemistry

 
69 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

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

Summary:  of volumes 9.5­19.5 Å3 /atom and temperatures 800­6000 K . To support the quality of the ab initio... Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 and Dario Alfe`1,2 1... , with thermal averages calculated using ab ...

  

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

 
71 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

 
72 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

 
73 REGULAR ARTICLE Quantitative vibronic coupling calculations
 

Summary:  ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... a faithful repre- sentation of the ab initio surface near the final state structures. The latter is better... are nearly coin- cident (through terms quadratic in displacement) with high- level ...

  

Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley

 

Collection: Chemistry

 
74 All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,,
 

Summary:  surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab initio interaction energies and geometries of complexes... demonstrate that use of ab initio structural and ...

  

Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University

 

Collection: Chemistry ; Computer Technologies and Information Sciences

 
75 TOUCHSTONE: A Unified Approach to Protein Structure Jeffrey Skolnick,1* Yang Zhang,1
 

Summary:  of the corresponding template and target is 6.5 Å, and ab initio folding significantly improved alignment quality... that spans the range from homology modeling to ab initio folding to all protein targets in CASP5. Using our... at least weakly threading templates are pooled and ...

  

Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Biology and Medicine ; Biotechnology ; Chemistry

 
76 Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering, and Structure
 

Summary:  Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering... and new fold categories. For a few targets (T0110 is probably the best example), the ab initio method... proteins, ab initio protein structure assembly becomes ...

  

Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Biology and Medicine ; Biotechnology ; Chemistry

 
77 Molecular simulation of the vapourliquid phase coexistence of neon and argon using ab initio potentials
 

Summary:  ab initio potentials of well-known quality are used to investigate the eect of the quality of pair... on bulk properties, where the signiÐcance of the quality of ab initio pair potentials, many... Molecular simulation of the vapour­liquid phase ...

  

Source: Swinburne University of Technology, Centre for Molecular Simulation

 

Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry

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

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

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Physics

 
80 Ionization Energies of Linear and Cyclic Polysilanes. Application of the Green's Function Method Coupled
 

Summary:  ' theorem. Furthermore, the OVGF(AM1) results are of comparable quality to those of OVA and EPT ab initio... in the interpretation. A large number of theoretical methods and tech- niques, semiempirical as well as ab initio... of ab initio ...

  

Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology

 

Collection: Chemistry


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81 Protein Science (1998), 7: 1998-2003. Cambridge University Press. Printed in the USA. Copyright 1998 The Protein Society
 

Summary:  of Medicine, Saint Louis, Missouri 63110; e-mail:ponder@dasher.wustl.edu. Abstract For successful ab initio... in an average coordinate RMS error of 4.38 Å. Keywords: ab initio folding; distance geometry; energy functions... and methods Generation of ab initio ...

  

Source: Huang, Enoch S. - Bioinformatics Program, Boston University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biology and Medicine ; Biotechnology

 
82 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

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

Summary:  Materials Science and Engineering A xxx (2004) xxx­xxx The role of ab initio electronic structure... . © 2004 Elsevier B.V. All rights reserved. Keywords: Ab initio electronic structure calculations... their physical properties, can be determined accurately by ab ...

  

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

 

Collection: Materials Science

 
84 version of 11 March 1994 RRRaaammmaaannn QQQBBBrrraaannnccchhh LLLiiinnneee SSShhhaaapppeeesss
 

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

  

Source: Goddard Institute for Space Studies (NASA)

 

Collection: Environmental Sciences and Ecology ; Geosciences

 
85 Improving the accuracy of HCN/HNC opacity data and accounting for isotopomers.
 

Summary:  J, 578, 657, is the most accurate and extensive ab initio linelist in existence, which has been used... from the usual accuracy problems in ab initio data. The line positions of some overtone bands deviate... determined HCN energy levels for their ab initio ...

  

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

 

Collection: Physics

 
86 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

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

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

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
88 Prorein Science (1998). 7:1998-2003.CambridgeUniversityPress.Printed in the USA Copyright 0 1998TheProteinSociety
 

Summary:  ,1998; ACCEPTEDJune I, 1998) Abstract For successful ab initio protein structure prediction, a method is needed... these restraints resulted in an average coordinate RMS error of 4.38 A. Keywords: ab initio folding; distance... . So-called "ab initio" computationalap- ...

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
89 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

 
90 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

 
91 Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane
 

Summary:  Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations... using B3LYP and MP2 ab initio methods, employing a range of commonly used basis sets... -workers performed ab initio electronic structure calculations on DME [22] and ...

  

Source: Wilson, Mark R. - Department of Chemistry, University of Durham

 

Collection: Chemistry

 
92 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

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

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

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
94 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

 
95 Highly optimized tight-binding model of silicon Thomas J. Lenosky, Joel D. Kress, Inhee Kwon, and Arthur F. Voter
 

Summary:  a numerical procedure, the spline parameters were fit to simultaneously optimize agreement with ab initio... properties.15 In con- trast, first-principles, or ab initio, methods can be quite ac- curate, but are limited... methods. Compared with ab initio methods it ...

  

Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University

 

Collection: Materials Science

 
96 roteins are the workhorses of life. These polymers, comprised of 20 natu-
 

Summary:  prediction: homology modeling, threading, and ab initio folding. In homology modeling,6 the query sequence... structure must already exist. With ab initio fold- ing, we attempt to fold a protein from a random... threading algorithm for protein structure prediction that can also be applied to ...

  

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

 

Collection: Chemistry ; Biology and Medicine

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

Summary:  , MNDO, AM1, PM3) and ab initio (about twenty DFT, RHF and B3LYP basis sets). Bond length matrix mxn (m... from crystal structure was optimized using various methods. In general, ab initio bond lengths... similar basis sets of ab initio and also methods of the same ...

  

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

 

Collection: Chemistry

 
98 JOURNAL DE PHYSIQUE IV ColloqueC7,supplCment au Journal de Physique In, Vol. 1,dhembre 1991
 

Summary:  became possible for light molecules such as Li2, and high quality ab initio potential energy curves have... transform spectra are reviewed, and spectroscopicconstants arecomparedwith ab initio predictions... caused by predissociation of b 31T, by a 3 ~ : and our measurements are in good ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
99 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

 
100 Benchmarking of TASSER in the Ab Initio Limit Jose M. Borreguero and Jeffrey Skolnick*
 

Summary:  Benchmarking of TASSER in the Ab Initio Limit Jose M. Borreguero and Jeffrey Skolnick* Center... related protein in the database of solved protein structures, the PDB. Under these conditions, ab initio... performance on proteomes, the TASSER structure prediction algo- rithm is benchmarked in the ...

  

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

 

Collection: Chemistry ; Biology and Medicine


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