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Sample search results for: ab initio calculated

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

Summary:  of calculations can be performed automatically, making it possible to do high-throughput ab initio computation... be overcome for successful high-throughput ab initio calculations, and section 3 will discuss using high... a discussion of some key issues and other ...

  

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

 

Collection: Materials Science

 
2 Gilles Zerah Large scale parallel ab initio electronic structure
 

Summary:  Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio calculations based on three levels of parallelization... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
3 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 ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
4 Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling
 

Summary:  -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption Cross Sections of CO2 Gas." 2008 ASME International... , "Ab Initio ...

  

Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla

 

Collection: Engineering

 
5 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

 
6 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ab initio... calculated free energy differences between the reference and ab initio system. It is shown that for system... of melting, this re- quires accurate ...

  

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

 

Collection: Physics ; Geosciences

 
7 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ab initio... calculated free energy differences between the reference and ab initio system. It is shown that for system... of melting, this re- quires accurate ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
8 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

 
9 Halide adsorption on single-crystal silver substrates: dynamic
 

Summary:  potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12... Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density

  

Source: Rikvold, Per Arne - Department of Physics, Florida State University

 

Collection: Physics

 
10 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... Monte Carlo calculations. We also discuss open issues related to the validation of the approximate

  

Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University

 

Collection: Computer Technologies and Information Sciences

 
11 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:  feasibility of calculating ab initio free energies of liquids and anharmonic solids hinges on finding... . The ab initio techniques for calculating thermodynamic properties under extreme conditions are expected... 's core from ab ...

  

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

 

Collection: Physics ; Geosciences

 
12 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

 
13 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:  calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... , there is a lack of ab initio calculations to generate many potential energy points (ab ...

  

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

 

Collection: Chemistry

 
14 New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy
 

Summary:  are made of the computed ab initio energies with those from a force field. The present calculation shows... to attempt brute force ab initio calculations using standard quantum chemistry methods. Standard applications... between a protein and another molecule can be ...

  

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

 

Collection: Chemistry

 
15 Recent Developments in ab initio Thermodynamics
 

Summary:  in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... in condensed phases. The ab initio calculation of the melting temperature of a material, for example, is not go... the essential ab ...

  

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

 

Collection: Physics ; Geosciences

 
16 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... to calculate charge distributions, spectroscopic properties and thermodynamic properties, as well as how... techniques and routines used to model molecules that extend beyond simple calculations in ...

  

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

 

Collection: Mathematics

 
17 Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec-
 

Summary:  initio calculated atomic charges and electron densities for tetrahedral sheet [Si2O5] in phyllosilicates... . 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 ...

  

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

 

Collection: Physics ; Materials Science

 
18 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... covalent chemical bonds are formed or broken. In such instances, ab initio methods of calculating... the potential energy and forces are more appropriate. Unfor- ...

  

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

 

Collection: Chemistry

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

Summary:  /HNC Linelist The calculation of the original ab initio linelist of Harris et al. (2002) took 18 months on a 24... at Teff = 2800 K, with log g = 0 and log(C/O) = 0.02, one is calculated with the ab initio linelist... , is the most accurate and extensive ...

  

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

 

Collection: Physics

 
20 "Probing the Molecular and Chemical Properties of Acids at Water Surfaces"
 

Summary:  . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular... dynamics calculations. We find that nitric acid orients and bonds to a water surface in a way

  

Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon

 

Collection: Chemistry


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21 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could... the calculated ab initio data. It is not surprising to learn in many cases that the tradi- tional fitting... in the current chain of ...

  

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

 

Collection: Chemistry

 
22 Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures
 

Summary:  the flexoelectric constants values determined from ab initio calculations and those obtained from experimental data... . For example, in the case of BaTiO3 BT , the flexoelectric constants estimated from ab initio calculations4... , the existence of such a large ...

  

Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston

 

Collection: Materials Science ; Engineering

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

Summary:  that determine the relevant potential energy surface (PES) fea- tures through ab initio calculations, which... can be determined from either an analytic potential or from ab initio calculations). The main... time scales can be simulated than if the ...

  

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

 

Collection: Chemistry ; Materials Science

 
24 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:  to calculate the dynamics of the nuclei which move according to ab initio forces. It is by now well known... as important as a good-quality electronic structure calculation for determin- ing the PES. Since the ab initio... a method that gives a reliable interpola- ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
25 Weiwei Mou HW1 CSCI653 About myself
 

Summary:  in Material Science. My research project is the ab initio molecular dynamics (MD), which requires a large... improvements on existing codes. · HPCS application: o The problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ab ...

  

Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS)

 

Collection: Engineering ; Computer Technologies and Information Sciences

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

Summary:  are immediately possible. The orbitals play a second role in ab initio K-S calculations, which is to allow... to effect the K-S calculations on #12;s. watson et al.: Ab initio pseudopotentials for etc. 39 Fig. 1... (squares) are compared with the initial local ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  with ab initio results is not useful for the test purpose be- cause quantum dynamics calculation... potentials. In this regard, we have constructed PES by interpolation of ab initio local potentials calculated... was calculated at FIG. 4. The ...

  

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

 

Collection: Chemistry

 
28 Electronic Excitations in Carbon Nanostructures: Building-Block Approach
 

Summary:  -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives KS ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
29 PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
 

Summary:  integration approach.2­7 In this approach, the Gibbs free energies are calculated ab initio for solid... run ab initio total-energy calculations for these snapshots using the VASP package.26,27 We employ... ) from the ab ...

  

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

 

Collection: Physics ; Geosciences

 
30 GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at
 

Summary:  , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... under Earth's core conditions, which earlier static ab initio calculations indicated... 's core. We present here a new technique which allows the ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
31 Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003
 

Summary:  other reference method (ab initio, for example). This inspection showed that the prediction/calculation... electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... -empirical methods with MMFF94, and the best models is the ...

  

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

 

Collection: Chemistry

 
32 R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets
 

Summary:  point motion of the muon. The results of these ab initio calculations are summarised together... complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

 
33 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... and ab initio energy surfaces; and distances were calculated for each of our 42 molecular mechanics... to represent energy calculated using ...

  

Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biotechnology ; Biology and Medicine

 
34 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio calculations in science generally. Quantum Mechanics has been... ).2 Of course there is no such thing ...

  

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

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
35 Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio calculations in this paper
 

Summary:  entropy, Srxn o , from the ab initio calculations on the products and reactants (frequencies and moments... Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio... calculations in this paper: (1) Determine if there are ...

  

Source: Peterson, Kirk A. - Department of Chemistry, Washington State University

 

Collection: Chemistry

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

Summary:  . Ab initio methods have been used exten- sively to calculate energies of different configurations... theory DFT for systems of up to 100 atoms.3 However, since ab initio calculations are computationally... in a fraction of the time needed for the ...

  

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

 

Collection: Chemistry

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

Summary:  of atoms, standard full quantum me- chanical or ab initio calculation of protein interaction energy... semiempirical methods for proteins. Ab initio calculations of biological molecules using HF or DFT methods... mechanical or ab ...

  

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

 

Collection: Chemistry

 
38 Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS
 

Summary:  -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations Introduction... #12;Ab-Initio Calculations ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

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

Summary:  covered advances in ab initio solid-state calculations and their practical use in industry. Presentations... calculation methods, were given from the theory side. Examples of the use of ab initio calculations... are becoming increasingly amenable ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  dynamics; least-action principle; ab initio calculations; transition pathways; activation energy. 1... density-functional ab initio total- energy calculations into its algorithm. This approach is expected... of energy and forces. Fortunately, these ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science


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41 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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
42 Merlin Mheut: calculs ab-initio de partages isotopiques l'quilibre (M. Lazzeri, E. Balan, F. Mauri)
 

Summary:  Merlin Méheut: calculs ab-initio de partages isotopiques à l'équilibre (M. Lazzeri, E. Balan, F... . Mauri) Clusters de calcul + Structure expérimentale ou modélisée * DFT: calcul de l'énergie du système... réel au niveau quantique --> Structure relaxée à l'équilibre (0K): * DFPT: ...

  

Source: Dessert, Céline - Institut de Physique du Globe de Paris

 

Collection: Geosciences

 
43 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

 
44 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... is evaluated for the system governed by Ul. The practical feasibility of calculating 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 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... by requiring equality of the Gibbs free energies, which are ...

  

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

 
46 Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1
 

Summary:  with those calculated by ab initio sim- #12;10 100 n number of interstitials 0.5 1.0 1.5 2.0 2... clusters. Symbols · and denote ab initio LDA results. Ab initio LDA calculations imply that the transition... -replica simula- ...

  

Source: Wilkins, John - Department of Physics, Ohio State University

 

Collection: Materials Science ; Physics

 
47 List of Figure Captions Figure 1. Comparison of the density of states as a function of energy obtained ab initio to the density of
 

Summary:  obtained ab initio to the density of states for a parabolic approximation to the valence and conduction... ) regimes. The dashed lines corresponds to EF using the ab initio density of states, the solid lines... bands. Figure 2. Calculated values of EF as a function of temperature for ...

  

Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle

 

Collection: Materials Science

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

Summary:  ab initio calculations in the CALPHAD environment", led by Ben Burton [7]. Issues discussed... vibrational entropies and melting points from ab initio calculations, and to deal with SRO beyond pair... successfully. Simultaneously, user-friendly computer codes for ...

  

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

 

Collection: Materials Science

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

Summary:  replaces force fields with energy and forces acquired directly from ab initio quantum chemical calculations... whenever they are needed during a dynamics calculation. While much progress has been made in ab initio... accurate than the interaction en- ergy itself ...

  

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

 

Collection: Physics ; Chemistry

 
50 BMRB is a member of the wwPDB BMRB collaborates with
 

Summary:  Jobs ! Entry processing involves 4 stages " Preparation (1 job) " Ab initio (1 job per 25 structures... = prepare.log output = prepare_$(ENTRYID).out error = prepare_$(ENTRYID).err queue #12;Ab initio (From... #12;Ab initio ! Run at CHTC " Able to fall back to ...

  

Source: Liblit, Ben - Department of Computer Sciences, University of Wisconsin at Madison

 

Collection: Computer Technologies and Information Sciences

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

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

  

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

 

Collection: Physics ; Chemistry

 
52 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

Summary:  be calculated ab initio, by standard methods such as the small-displacement method (Kresse et al. 1995). Having... was that of Car & Par- rinello (1985), who proposed a unified scheme to calculate ab initio forces on the ions... . Such uncertainties can be ...

  

Source: Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences

 
53 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  frequencies of a lattice can be calculated ab initio, by standard methods such as the small... was that of Car & Par- rinello (1985), who proposed a uni ed scheme to calculate ab initio forces on the ions... . Such uncertainties can be resolved, however, using ...

  

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

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

Summary:  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 calculations of spin­orbit coupling matrix elements... . The ab ...

  

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

 

Collection: Physics ; Chemistry

 
55 Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of serinediamide
 

Summary:  Ab Initio Conformational Space Study of Model Compounds of O- Glycosides of serinediamide G. I... coupled with molecular mechanics (MM2*). These rotamers were further optimized with an ab initio level... galactose, - and -mannose, glucose, and L- threonine were calculated to learn ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

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

Summary:  to fit only the repulsive wall; their ab initio energies had been calculated for relatively small He - H... An accurate analytic He­H 2 potential energy surface from a greatly expanded set of ab initio... to be acces­ sible experimentally. A new set of 23 703 ab ...

  

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

 

Collection: Physics

 
57 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  calculations 9 . The ab initio °Z .points covered a grid of 1.2, 1.8 A for the SO bond Z .lengths, r and r... 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. ...

  

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

 

Collection: Chemistry

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

Summary:  (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full ab initio calculations. Here we report... a benchmark full ab ...

  

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

 

Collection: Chemistry

 
59 hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab
 

Summary:  structure calculations can then be performed using ab initio methods [1, 2, 3, 4, 5]. Still, investigating... shear strain, by comparing results obtained for different potentials with ab initio calculations. First... are determined by fitting to a fairly small ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  accurate ab initio energies of Meyer, Hariharan, & Kutzelnigg29 ; these had been calculated for relatively... An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab ...

  

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

 

Collection: Physics


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61 Publications 1. Optical limiting properties of CdS nanowires, Muthukumar Sai, J. Reppert, C.S. Sandeep, S.
 

Summary:  -methylaniline in the S0 and S1 states studied by ab initio calculations and resonant two-photon ionization spectroscopy W... structure and vibrations of p-diaminobenzene studied by ab initio calculations. W.B.Tzeng and K.Narayanan, J... , C6D5NHD and C6D5ND2 in the S1 ...

  

Source: Preyer, Norris - Department of Physics and Astronomy, College of Charleston

 

Collection: Physics

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

Summary:  calculated ab initio points in a process of refining the fit with more ab initio information... but inefficient way to decrease the error by supplying more ab initio calculations. D. Dependence on Data Point... ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

Summary:  this choice of sampling the range of N allows reuse of all previously calculated ab initio points in a process... an accurate PES with the fewest ab initio calculations possible. The results above indicate that performing ab... the ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
64 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... of the calculated melting properties with experimental measurement and with other recent ab initio predictions... the more important. The calculation of ...

  

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

 
65 Publications -Robert Hammerling 1. R.Hammerling
 

Summary:  properties of FeCo nanoclusters on Cu(100): Ab initio calculations Phys. Rev. B 75, 245432 (2007) Year 2006 1... : Ab initio theory versus experiment, Phys. Rev. B 68, 092406 (2003) 2. R. Hammerling, J. Zabloudil... and monitoring observables for calculation of ...

  

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

 

Collection: Physics ; Materials Science

 
66 University of Washington Department of Physics June 6 June 11
 

Summary:  Laboratory 10:00 AM C-421, PAT Ab-Initio Calculation of Confined Neutrons and Implications for Skyrme Models... James Vary, Iowa State University 10:20 AM C-421, PAT Recent Progress and New Challenges in Ab Initio... of Arizona 10:00 AM C-421, PAT Ab Initio Shell ...

  

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

 

Collection: Physics

 
67 Knowledge discovery using data mined from Nuclear Magnetic
 

Summary:  cyberinfrastructure · Method ­ Solid State ab initio calculations ­ Nuclear Magnetic Resonance (NMR) ­ Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... for NMR spectra of novel materials · ...

  

Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research

 

Collection: Computer Technologies and Information Sciences

 
68 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:  on an analysis of mechanisms, rather than being a purely prag- matic fit to ab initio calculations. However, we... calculated in the full set of 16 ab initio simulations of l-Fe. Experimental values in parenthesis are from... IRON A. A representative ...

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Physics ; Chemistry

 
70 The Reaction Path in Chemistry: Current Approaches and Perspectives
 

Summary:  concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen... . Some contributions reveal the progress ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

 
71 A HCN and HNC Linelist for Astronomy.
 

Summary:  point for calculating an extensive ab initio HCN/HNC rotational-vibrational line list and hence a new... atmospheres with Teff < 3000K. See fig.1. Jørgensen et al (1985) [1] performed ab initio calculations... was calculated by Bowman et al ...

  

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

 

Collection: Physics

 
72 Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
 

Summary:  Composition and temperature of the Earth's core constrained by combining ab initio calculations... reasons: ¢rst, because it is a convenient quantity to obtain by ab initio calculations [6]; second... ICB pressure. However, we have shown recently that the fully ...

  

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

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

Summary:  states.7­9 The underlying ab initio calculations did not, however, pro- vide a proper picture of the van... and Jaquet.13 Ab initio CISD calculations with various basis sets have been performed for the ArO complex.5... provided an impressive agreement with available ...

  

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

 

Collection: Physics ; Chemistry

 
74 letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com
 

Summary:  .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X ...

  

Source: Price, G. David - Department Earth Sciences, University College London

 

Collection: Materials Science ; Geosciences

 
75 AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES
 

Summary:  , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... are described in the publications of its authors. 1,2 We have performed ab initio total energy calculations... AB ...

  

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

 

Collection: Physics

 
76 List of publications (status: principal scientist1
 

Summary:  . Vernes Ab­initio calculations of magneto­optical properties for semi­infinite inhomogeneous layered... . A. Vernes, L. Szunyogh, and P. Weinberger Ab­initio calculation of Kerr spectra for semi... . Vorlaufer Ab initio optical properties of ...

  

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

 

Collection: Physics ; Materials Science

 
77 INSTITUT NEEL Grenoble Proposition de stage Master 2 -Anne universitaire 2010-2011
 

Summary:  calculs ab initio et liaisons fortes. Les calculs seront réalisés avec le code (existant) VASP sur des... . Formation / Compétences : la formation aux calculs ab initio sera faite en cours de stage. Cependant, ce... sentir à l'aise (nombreux ...

  

Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics

 
78 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

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

  

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

 

Collection: Environmental Sciences and Ecology

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

Summary:  obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab initio calculation26­28 could... , we choose two peptide­ water interaction systems to perform ...

  

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

 

Collection: Chemistry

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

Summary:  be calculated easily using ab initio calculations and fitting to an analytic depolarization equation... , in conjunction with ab initio calculations, to efficiently and accurately predict depolarization effects, net... -type cathodes. Sec. III.A ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science


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

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

  

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

 

Collection: Chemistry

 
82 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

Summary:  determined from experiments. Over- all, semiempirical calculations are far faster than ab initio calculations... PESs must be generated. It con- sists in calculating the ab initio energy of each conforma- tion... of each system. Each energy ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences

 
83 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  and temperatures relevant to the Earth's core. The ab initio calculations are based on density­functional theory... in the direct ab initio calculation of thermodynamic free energies [2--4], there is now great scope... ]. With ab­initio ...

  

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

 

Collection: Physics ; Geosciences

 
84 Effets de relaxation et processus de coloration dans les minraux. Application aux spinelles et aux grenats.
 

Summary:  cristallin (10Dq, B, distortion) |(R)| EXAFS : distances Cr-O, Cr/Al, Cr/Mg Calculs ab initio : symétrie

  

Source: Dessert, Céline - Institut de Physique du Globe de Paris

 

Collection: Geosciences

 
85 COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application
 

Summary:  /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... fragment, and the three di- sulfide bond ...

  

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

 

Collection: Chemistry

 
86 ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF
 

Summary:  elements in a tractable way. More technical details on our ab initio calculations can be found in Refs. 5... or periodic systems. Therefore, our ab initio calculations on magnetic CoRh nanoparticles were limited... and is supported by the excellent agreement obtained ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
87 Automating first-principles phase diagram calculations
 

Summary:  expansion construction MAPS Monte Carlo Simulations Emc2 (MIT Ab-initio Phase Stability Code) (Easy Monte... Carlo Code) Lattice geometry Ab-initio code parameters Ab-initio code Thermodynamic quantities Phase... states Array of processors MAPS Lattice geometry Ab-initio code parameters Alloy theory "Engine" ...

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science

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

Summary:  agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... potential models and advanced ab ...

  

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

 

Collection: Physics ; Materials Science

 
89 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

 
90 Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson
 

Summary:  Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S... -diagonal hyperfine ampli- tude Mhf , we perform an ab initio relativistic many-body calculation of Mhf . We find... present calculations we employ the ...

  

Source: Johnson, Walter R. - Department of Physics, University of Notre Dame

 

Collection: Physics

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

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

  

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

 

Collection: Physics

 
92 Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder
 

Summary:  Calculations, or DMQC) that applies data mining techniques to existing ab initio data in order to increase... Hamiltonian to calculate the energies. Unfortunately, ab initio methods can only examine a very limited number... Data Mining Approach to ...

  

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

 

Collection: Materials Science

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

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

  

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

 

Collection: Computer Technologies and Information Sciences

 
94 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  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... cannot work there. Time-averaged atom density maps calculated with ...

  

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

 

Collection: Physics

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

Summary:  initio calculation of chemical potentials in solid and liquid solutions, and hence the ab initio... the key to calculating ab initio chemical potentials of liquids and anharmonic solids, but here it is used... , and the ability to ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
96 American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx
 

Summary:  to ensure that the appropriate (ideally obtained from experiments or ab initio calculations) and equa... varies as a function of pressure, using pressure-volume data obtained from ab initio calculations on hcp... AND EOS4 These ab ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
97 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... into equation 2 above yields: DF ¼ 1 0 dlhU ­ U0il ...

  

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

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

Summary:  field approach as well as by direct ab initio density-functional theory (DFT) calculations. A single... by the force field approach. The ab initio calculated density of states projected on N-px,y of BN corresponding... such structures highly unstable. Very recently, ...

  

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

 

Collection: Physics ; Materials Science

 
99 Reply to Comment on: Study of Cc and C6 with threshold photodetachment spectroscopy and autodetachment spectroscopy
 

Summary:  of an ab initio calculation of the vibrational frequencies of Cg. Their cal- culated frequencies... is discussed at length in our paper. It is based on (i) the electron affinity, which agrees with the ab initio... with the ab initio value of ...

  

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

 

Collection: Chemistry

 
100 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... .; King, F. W.; An ab initio calculation of the cyclopropylcarbinyl radical. J. Mol. Structure, 1976, 35... -6501. 27. Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; ...

  

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

 

Collection: Chemistry


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