| Sample search results for: ab initio quality |
| 1 | Improving the Quality of HCN/HNC and H13CN Data. | ||
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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 ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 2 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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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 ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 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 | ||
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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 ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 4 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
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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 ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 5 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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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 ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 6 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
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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- ... |
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Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
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Collection: Chemistry |
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| 7 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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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 ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 8 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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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 ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 9 | Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009) | ||
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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 ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 10 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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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 ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 11 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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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 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 12 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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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 ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 13 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
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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 ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 14 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
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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, ... |
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Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
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Collection: Chemistry |
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| 15 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
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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 ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 16 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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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 ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 17 | 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064 | ||
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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 ... |
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Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University |
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Collection: Environmental Sciences and Ecology |
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| 18 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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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 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 19 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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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 ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 20 | A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES | ||
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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 ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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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 | ||
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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 |
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Source: Ziurys, Lucy M. - Steward Observatory & Department of Chemistry and Biochemistry, University of Arizona |
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Collection: Physics ; Chemistry |
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| 22 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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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 ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 23 | W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390 | ||
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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 ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 24 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 25 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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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 ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 26 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
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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 ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 27 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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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 ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 28 | Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals | ||
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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 |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 29 | Nanoscience on High Performance Computers: From Methods to Codes to Applications | ||
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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 ... |
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Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group |
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Collection: Computer Technologies and Information Sciences |
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| 30 | Protein Structure Analysis Iosif Vaisman | ||
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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 ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 31 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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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 ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 32 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
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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 ... |
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Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
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Collection: Computer Technologies and Information Sciences |
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| 33 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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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 ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 34 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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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 ... |
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Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 35 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
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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 ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 36 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
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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 ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University |
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Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics |
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| 37 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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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 ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 38 | Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function | ||
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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. ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 39 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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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. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 40 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 41 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 42 | AUGUSTUS as ab initio method Mario Stanke | ||
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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 ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 43 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 44 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 45 | An Overview of Protein Structure Prediction: From Homology to Ab Initio | ||
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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 ... |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 46 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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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 ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 47 | Relationships between bridging oxygen 17 O quadrupolar coupling | ||
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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 ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 48 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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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 ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 49 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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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 ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 50 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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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 ... |
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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 |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 51 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 52 | London Centre for Nanotechnology University College London | ||
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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 ... |
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Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
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Collection: Chemistry |
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| 53 | E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler | ||
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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 |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 54 | Effective potentials for quasicrystals from ab-initio data Peter Brommer | ||
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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 ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 55 | BIOINFORMATICS Vol. 00 no. 00 2005 | ||
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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., ... |
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Source: Breitling, Rainer - Groningen Bioinformatics Centre, Rijksuniversiteit Groningen |
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Collection: Biology and Medicine ; Biotechnology |
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| 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 | ||
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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 ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 57 | Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc | ||
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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, ... |
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Source: North Carolina Center for Nanoscale Materials (NCCNM) |
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Collection: Materials Science |
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| 58 | Halide adsorption on single-crystal silver substrates: dynamic | ||
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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 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 59 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
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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 |
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Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
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Collection: Computer Technologies and Information Sciences |
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| 60 | University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM | ||
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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 |
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Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 61 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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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 ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 62 | Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods | ||
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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 ... |
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Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University |
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Collection: Physics |
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| 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 | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 64 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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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 ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 65 | Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra | ||
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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 ... |
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Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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Collection: Chemistry |
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| 66 | Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY --PROGRESS AND | ||
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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 -- ... |
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Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski |
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Collection: Physics |
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| 67 | Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2 | ||
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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 ... |
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Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
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Collection: Chemistry |
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| 68 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
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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 ... |
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Source: Batista, Victor S.- Department of Chemistry, Yale University |
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Collection: Chemistry |
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| 69 | Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations | ||
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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 ... |
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|
Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 70 | Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Physics |
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| 71 | Interatomic potentials for atomistic simulations of the Ti-Al system Rajendra R. Zope and Y. Mishin* | ||
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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 ... |
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Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 72 | Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio | ||
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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 ... |
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|
Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 73 | REGULAR ARTICLE Quantitative vibronic coupling calculations | ||
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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 ... |
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Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 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,, | ||
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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 ... |
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|
Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University |
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Collection: Chemistry ; Computer Technologies and Information Sciences |
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| 75 | TOUCHSTONE: A Unified Approach to Protein Structure Jeffrey Skolnick,1* Yang Zhang,1 | ||
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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 ... |
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|
Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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|
Collection: Biology and Medicine ; Biotechnology ; Chemistry |
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| 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 ... |
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|
Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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|
Collection: Biology and Medicine ; Biotechnology ; Chemistry |
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| 77 | Molecular simulation of the vapourliquid phase coexistence of neon and argon using ab initio potentials | ||
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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 ... |
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Source: Swinburne University of Technology, Centre for Molecular Simulation |
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Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry |
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| 78 | Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler 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 |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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|
Collection: Physics |
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| 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 |
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|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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|
Collection: Physics |
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| 80 | Ionization Energies of Linear and Cyclic Polysilanes. Application of the Green's Function Method Coupled | ||
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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 ... |
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|
Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology |
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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 ... |
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|
Source: Huang, Enoch S. - Bioinformatics Program, Boston University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
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Collection: Biology and Medicine ; Biotechnology |
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| 82 | Elastic and magnetic effects on the infrared phonon spectra of MnF2 R. Schleck, Y. Nahas, and R. P. S. M. Lobo | ||
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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 |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 83 | Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure calculations in | ||
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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 ... |
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|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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| 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 ... |
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|
Source: Goddard Institute for Space Studies (NASA) |
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Collection: Environmental Sciences and Ecology ; Geosciences |
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| 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 ... |
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|
Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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|
Collection: Physics |
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| 86 | Ab initio study of the phase separation of argon in molten iron at high pressures | ||
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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), ... |
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|
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 |
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|
Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 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 ... |
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|
Source: Bystroff, Chris - Department of Biology, Rensselaer Polytechnic Institute |
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|
Collection: Biotechnology ; Biology and Medicine |
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| 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- ... |
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|
Source: Samudrala, Ram - Department of Microbiology, University of Washington at Seattle |
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Collection: Biotechnology ; Biology and Medicine |
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| 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 ... |
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|
Source: Magee, Joseph W. - Experimental Properties of Fluids Group, Physical and Chemical Properties Division, National Institute of Standards and Technology |
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|
Collection: Chemistry |
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| 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, ... |
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|
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 |
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|
Collection: Biology and Medicine ; Biotechnology ; Computer Technologies and Information Sciences |
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| 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 ... |
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|
Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
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Collection: Chemistry |
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| 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 ... |
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|
Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry |
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| 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 ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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|
Collection: Geosciences ; Materials Science ; Physics |
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| 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 |
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|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 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 ... |
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|
Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University |
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Collection: Materials Science |
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| 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 ... |
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|
Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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|
Collection: Chemistry ; Biology and Medicine |
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| 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 |
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|
Collection: Chemistry |
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| 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 ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 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 ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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|
Collection: Physics ; Geosciences |
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| 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 ... |
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|
Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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|
Collection: Chemistry ; Biology and Medicine |
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