| Sample search results for: ab initio characterization |
| 1 | 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 |
|||
| 2 | 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 |
|||
| 3 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
|
Summary: New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 4 | 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 |
|||
| 5 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
|
Summary: Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 6 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
|
Summary: Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 7 | 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 |
|||
| 8 | 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 |
|||
| 9 | 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064 | ||
|
Summary: and characterization of new repeats. Ab initio tools employ a variety of algorithms (14) and have been utilized... .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab ... |
|||
|
Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University |
|||
|
Collection: Environmental Sciences and Ecology |
|||
| 10 | PHD POSITION AVAILABLE IN COMPUTATIONAL CHEMISTRY on First principle Molecular Dynamics Simulations of Chemical Reactions | ||
|
Summary: in Lausanne, Switzerland. Projects involve the development and the application of ab initio molecular dynamics... interested in the characterization of complex catalytic and enzymatic processes. Requirements |
|||
|
Source: |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 11 | ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois | ||
|
Summary: and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential... . Experience in experimental characterization of materials would be an advantage. Submit a CV and list |
|||
|
Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center |
|||
|
Collection: Biology and Medicine ; Environmental Sciences and Ecology |
|||
| 12 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
|
Summary: Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ab initio calculations. Including... . This is even more crucial for ab initio calculations ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 13 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
|
Summary: 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, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ... |
|||
|
Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
|||
|
Collection: Chemistry |
|||
| 14 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
|
Summary: and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... the state- of-art ab initio calculations were ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 15 | 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 |
|||
| 16 | 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 |
|||
| 17 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
|
Summary: for the NeS case characterize mainly V0(R), the isotropic part of the interaction.32 The ab initio potentials... Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 18 | 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 |
|||
| 19 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
|
Summary: reduce the number of required ab initio calculations necessary for characterizing dipole induced changes... Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio ... |
|||
|
Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 20 | 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 |
|||
| 21 | Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, | ||
|
Summary: IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 22 | Poster session Retinal protein action | ||
|
Summary: (Duisburg) Ab initio calculations on retinal model chromophores Minoru Sugihara, Volker Buß, Peter Entel... Waheed A. Adeagbo, Peter Entel (Duisburg) Melting of water clusters from ab initio point of view Heike C... /Cr/Fe trilayers with extended transition metal impurities: An ab ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 23 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
|
Summary: Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 24 | 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 |
|||
| 25 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
|
Summary: from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ... |
|||
|
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 |
|||
| 26 | 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 |
|||
| 27 | 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 |
|||
| 28 | 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 |
|||
| 29 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
|
Summary: . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ... |
|||
|
Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
|||
|
Collection: Chemistry |
|||
| 30 | Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F. | ||
|
Summary: Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ... |
|||
|
Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
|||
|
Collection: Physics |
|||
| 31 | PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys | ||
|
Summary: Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio methods have long been recognized as a viable ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University |
|||
|
Collection: Materials Science |
|||
| 32 | List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands. | ||
|
Summary: .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ... |
|||
|
Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
|||
|
Collection: Chemistry |
|||
| 33 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
|
Summary: of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab initio compounds. The remainder of the paper progresses... as follows. Af- ter a discussion of the HT methodology and library, sys- tems without ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 34 | 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 |
|||
| 35 | 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 |
|||
| 36 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
|
Summary: Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ab-initio potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 37 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
|
Summary: of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... the past decade in electronic structure theory allows for direct use of ab initio forces in molecular... fitting, interest in using ab initio methods has grown in ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 38 | 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 |
|||
| 39 | This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a | ||
|
Summary: into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... feature of ab initio approaches is that they ... |
|||
|
Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 40 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
|
Summary: Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... 1829~97!006243# I. INTRODUCTION MgO is an ionic crystal with the NaCl structure. There exist a number of ab initio... theoretical work, using both firstprinciples and shellmodel approaches. We con ducted ... |
|||
|
Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University |
|||
|
Collection: Physics |
|||
| 41 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 064207 (6pp) doi:10.1088/0953-8984/20/6/064207 | ||
|
Summary: ) doi:10.1088/0953-8984/20/6/064207 Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio... of a single layer of h-BN on top of a Rh(111) surface are discussed in terms of an ab initio generated force... field approach as well as by direct ab initio ... |
|||
|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
|||
|
Collection: Physics ; Materials Science |
|||
| 42 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
|
Summary: ' and initio means `first-principles'; thus the term ab initio is used to characterize computational methods... dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ... |
|||
|
Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
|||
|
Collection: Chemistry |
|||
| 43 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
|
Summary: parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ... |
|||
|
Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Materials Science ; Mathematics ; Physics |
|||
| 44 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
|
Summary: al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... will assume that F is the unknown free energy of the ab ... |
|||
|
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 |
|||
| 45 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
|
Summary: from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab InitioContinuum Coupling A more... that are accessible in practice. Abbreviations used in this figure: AIMD, ab ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 46 | 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 |
|||
| 47 | Rate constant for OH,,2 ... reaction | ||
|
Summary: Rate constant for OH,,2 ...+O,,3 P...\H,,2 S...+O2,,3 g - ... reaction on an improved ab initio... 2005 with additional high-level ab initio points for the long-range interaction potential in the O... was the most popular, because it incorporated both ab initio and ... |
|||
|
Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
|||
|
Collection: Chemistry |
|||
| 48 | 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 |
|||
| 49 | 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 |
|||
| 50 | 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 |
|||
| 51 | 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 |
|||
| 52 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
|
Summary: structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the AuS interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ... |
|||
|
Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
|||
|
Collection: Materials Science |
|||
| 53 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
|
Summary: structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the AuS interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ... |
|||
|
Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
|||
|
Collection: Materials Science |
|||
| 54 | 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 |
|||
| 55 | 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 |
|||
| 56 | 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 |
|||
| 57 | Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra | ||
|
Summary: dimer system through fitting of ab initio points to an analytical model, then adjusting various terms... HCl interaction can roughly be divided into ab initio investigations, semiempirical methods which emphasize con... surfaces including ab initio models . Although ... |
|||
|
Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
|||
|
Collection: Chemistry |
|||
| 58 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
|
Summary: have been characterized at the ab initio level.3034 While these previous quantum mechanical studies... for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... multiple adsorbates, require large scale simulations beyond the limitations ... |
|||
|
Source: Batista, Victor S.- Department of Chemistry, Yale University |
|||
|
Collection: Chemistry |
|||
| 59 | New transparent conducting oxides. Progress in understanding cadmium-containing bulk and | ||
|
Summary: for which ab initio calcns. reveal small conduction electron effective masses, a large shift of the CdO band... , characterization, and band structure investigation of known and new Cd-contg. transparent conductors is in progress |
|||
|
Source: Poeppelmeier, Kenneth R. - Department of Chemistry, Northwestern University |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 60 | List of publications L. Hozoi, C. Presura, C. de Graaf, and R. Broer, Phys. Rev. B 67, 035117 (2003), | ||
|
Summary: ), Theoretical Characterization of the Ground and Optically Excited States of -NaV2O5. L. Hozoi, A. H. de Vries... , and R. Broer, Phys. Rev. B 64, 165104 (2001), X-ray spec- troscopy at the Mn K-edge in LaMnO3: an ab... initio study. L. Hozoi, A. H. de Vries, C. de Graaf, P. S. Bagus, and R. Broer, to be submitted, Ni 3s |
|||
|
Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
|||
|
Collection: Biology and Medicine ; Environmental Sciences and Ecology |
|||
| 61 | Ab Initio Insights on the Shapes of Platinum Nanocatalysts | ||
|
Summary: Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab initio analysis,11,12 the observed variety of Pt nanoshapes... common shapes as well as the tetrahexahedron crys- tals are not addressed by ab ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 62 | Computer Coupling of Phase Diagrams and Thermochemistry 29 (2005) 163211 www.elsevier.com/locate/calphad | ||
|
Summary: this unlikely. It is more likely that either the experimental characterization of this system, or the ab initio... .elsevier.com/locate/calphad Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys... research and development. We report ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 63 | Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 | ||
|
Summary: Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 and Dario Alfe`1,2 1... , with thermal averages calculated using ab initio molecular dynamics. The resulting melting curve is in good... - ture of 955 K. The first fully ab initio determination of ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Physics |
|||
| 64 | Theoretical Sensitivity of the C(3 S) Rate Constant: The | ||
|
Summary: theory (MPCT) based on a full ab initio potential energy surface fitted with q1 2, 5 kernels... is obtained in a subset of three models: the ACCSA method with PME-SO or ab initio PESs and the QCT method... /product channel is computed as the average of the ab initio ... |
|||
|
Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
|||
|
Collection: Chemistry |
|||
| 65 | J. Phys. Chem. 1990, 94, 3995-4000 Ab Initio Study of Stretch-Bend Coupling in HOOH | ||
|
Summary: J. Phys. Chem. 1990, 94, 3995-4000 Ab Initio Study of Stretch-Bend Coupling in HOOH 3995 Coral... University, Ithaca, New York 14853 (Received: September 25, 1989) Ab initio calculations are used... are obtained by fitting the ab initio data and are found to be ... |
|||
|
Source: Ezra, Gregory S.- Department of Chemistry and Chemical Biology, Cornell University |
|||
|
Collection: Chemistry |
|||
| 66 | 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 |
|||
| 67 | 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 |
|||
| 68 | 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 |
|||
| 69 | 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 - LInstitut UTINAM, Université de Franche-Comté |
|||
|
Collection: Chemistry |
|||
| 70 | Predicting Crystal Structures with Data Mining of Quantum Calculations Stefano Curtarolo,1 | ||
|
Summary: . In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated... : 10.1103/PhysRevLett.91.135503 PACS numbers: 61.50.Ah, 61.66.Dk, 61.68.+n Ab initio methods, which... ab initio approaches is that they do not make ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 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 | 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 |
|||
| 73 | 10e Colloque National en Calcul des Structures 9-13 Mai 2011, Presqu'le de Giens (Var) | ||
|
Summary: with a computational procedure based on ab initio calculations to extract elastic coefficients of general anisotropic... the problem numerically. Secondly, a new technique based on ab initio computations is detailed to determine... ) FIGURE 1 (a) Local basis and FEM model of nanowire with hexagonal ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 74 | Physica B 378380 (2006) 898899 KOs2O6: Superconducting rattler | ||
|
Summary: anharmonic and broad potential well. We use ab initio energies and forces to derive the Hamiltonian... ° . Using ab initio energies and forces [8] we have constructed an effective Hamiltonian for K dynamics... . Pe and Po are polynomial radial functions obtained by fitting the ab ... |
|||
|
Source: Pickett, Warren - Department of Physics, University of California, Davis |
|||
|
Collection: Physics |
|||
| 75 | INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 14 (2006) 721731 doi:10.1088/0965-0393/14/4/013 | ||
|
Summary: electron that reproduces ab initio electronic structure calculations. This approach offers the possibility... that accurately reproduces the `true' valence densities, obtained from ab initio calculations, in the regions... the ab initio density of the ground-state ... |
|||
|
Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Physics ; Materials Science |
|||
| 76 | Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers | ||
|
Summary: Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers YE MEI,1 EMILIA L. WU,2 K. L. HAN... , and dipole moment are compared with those from the standard full system ab initio calculations. The result... in practical ab initio calculation of proteins. Our ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 77 | 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 |
|||
| 78 | 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 |
|||
| 79 | Ab initio elastic properties and tensile strength of crystalline hydroxyapatite | ||
|
Summary: Ab initio elastic properties and tensile strength of crystalline hydroxyapatite W.Y. Ching a... on stoichiometric hydroxyapatite (HAP) crystal using an ab initio technique. These results compare favorably... models (of the order of 1000 atoms) and ab initio methods ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 80 | A New Semiempirical Approach to Study Ground and Excited States of Metal Complexes in Biological Systems | ||
|
Summary: to spectroscopists and ab initio quantum chemists in search of the exact characterization of avoided crossings... of carbon monoxide. We test our method against high level ab initio calculations for a simple model system... ) interaction which, for the most part, is of the order of the ... |
|||
|
Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
|||
|
Collection: Physics ; Chemistry |
|||
| 81 | AN: MR24A-02 TI: Oscillation Laue Analysis (OLA) -A new crystal structure determination method for mineral | ||
|
Summary: elements in the periodic table, and allows the routine ab initio solution of unknown structures... Laboratory 9700 S. Cass Ave., Argonne, IL 60439 United States AB: We present a new approach for collection... in the context of application of the new approach in micromineralogy, characterization of meteoritic ... |
|||
|
Source: Downs, Robert T. - Department of Geosciences, University of Arizona |
|||
|
Collection: Geosciences |
|||
| 82 | Localization of Dirac electrons by Moire patterns in graphene bilayers Guy Trambly de Laissardi`ere,1, | ||
|
Summary: bilayers. Ab initio and tight-binding approaches are combined and show that the spatially periodic coupling... from ab initio calculations and from some general arguments that the velocity is unchanged in rotated... graphene bilayers. In this letter we combine ab ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 83 | Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2, | ||
|
Summary: and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees with available ab initio data... in properties of specific materials. This has been ... |
|||
|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science |
|||
| 84 | 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 |
|||
| 85 | Ab Initio Prediction of the Three-Dimensional Structure of a De Novo Designed Protein: A Double-Blind Case Study | ||
|
Summary: Ab Initio Prediction of the Three-Dimensional Structure of a De Novo Designed Protein: A Double... University, Princeton, New Jersey ABSTRACT Ab initio structure prediction and de novo protein design are two... are presented in which a new ab initio method was ... |
|||
|
Source: Hecht, Michael H. - Departments of Chemistry & Molecular Biology, Princeton University |
|||
|
Collection: Chemistry ; Biotechnology |
|||
| 86 | 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 |
|||
| 87 | Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub | ||
|
Summary: Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 88 | 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 |
|||
| 89 | Vibrationrotationtunneling dynamics calculations for the four-dimensional (HCl)2 system: A test of approximate models | ||
|
Summary: dynamics. Two different potential surfaces were employed--an ab initio and our ES1 experimental surface... techniques is strongly system dependent. One of these potentials was determined by ab initio methods12... extend the four-dimensional calcu- lations on this ab ... |
|||
|
Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
|||
|
Collection: Chemistry |
|||
| 90 | Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko | ||
|
Summary: Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko Department... of Tm atoms in cold helium gas is investigated using ab initio interaction potentials between Tm 2 F... , this is one of only two comparisons of ab initio quantum ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 91 | Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular glassy films | ||
|
Summary: Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular... intergranular glassy film (IGF) models subjected to tensile loading using an accurate ab initio method... tensile experiments using accurate ab initio method and then ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 92 | The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics | ||
|
Summary: ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... to ab initio charge distributions on a representative set of finite clusters. The nonelectrostatic... -volume curves for cubic, tetragonal, orthorhombic and rhombohedral. The ab ... |
|||
|
Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
|||
|
Collection: Materials Science |
|||
| 93 | Thermodynamics of hexagonal-close-packed iron under Earth's core conditions D. Alfe`,1,2 | ||
|
Summary: of hexagonal-close-packed iron are calculated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ab initio calculations are based on density-functional theory... .045123 PACS number s : 71.15. m, 64.10. h, 62.50. p I. INTRODUCTION ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 94 | An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution | ||
|
Summary: An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates... in the context of an ab initio calculation even when the dielectric relaxation time of the solvent is long... - consuming ab initio electronic structure methods. ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 95 | Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker* | ||
|
Summary: Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker... of the ROSETTA method for ab initio protein structure prediction. Models were generated for two independently... protein. These results suggest that ab initio ... |
|||
|
Source: Baker, David - Center for Nanotechnology and NanoTechnology & Department of Biochemistry, University of Washington at Seattle |
|||
|
Collection: Chemistry ; Biotechnology |
|||
| 96 | Higher-Order Continuum Theory Applied to Fracture Simulation of Nano-scale Intergranular Glassy Film | ||
|
Summary: models of IGF in silicon nitride using ab initio simulation to obtain their failure behavior. The ab... the failure behavior of these types of material systems. The results obtained from the ab initio simulations... mechanics; ab initio; atomic ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 97 | Piezoelectric constants for ZnO calculated using classical polarizable coreshell potentials This article has been downloaded from IOPscience. Please scroll down to see the full text article. | ||
|
Summary: are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio... 19], there has been extensive work in using various ab initio calculation techniques, and in particular density... .00 15.52 The limitations of ab initio approaches ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology |
|||
|
Collection: Materials Science |
|||
| 98 | Electron detachment energies in high-symmetry alkali halide solvated-electron anions | ||
|
Summary: . Detailed numerical ab initio results for twelve species (MX)n M Li,Na; X F,Cl,Br; n 2,3) are used... the model's predicted VDEs and the ab initio calculated electron binding energies is less than 4... .e., and of the monomers that constitute such clusters. To examine this hy- pothesis, we needed to undertake ... |
|||
|
Source: Simons, Jack - Department of Chemistry, University of Utah |
|||
|
Collection: Chemistry |
|||
| 99 | VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces | ||
|
Summary: VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ... |
|||
|
Source: Complex Systems Theory Preprint/Reprint Server |
|||
|
Collection: Materials Science |
|||
| 100 | Mass Spsctromatry andlo"Prc"Xs.ses | ||
|
Summary: Processes 149/150 (1995) 167-177 Combined infrared and ab initio study of the H2-HNl complex* E.J. Bieske... spectroscopic and ab initio studies of the Hz-HN: proton-bound complex are presented. Infrared spectra of mass... is obscured by lifetime broadening. The ab ... |
|||
|
Source: Nizkorodov, Sergey - Department of Chemistry, University of California, Irvine |
|||
|
Collection: Chemistry |
|||