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Sample search results for: ab-initio total energy

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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 the unit cell that give the lowest energy), and setting optimal parameters for the ab initio codes. Because... ;High-throughput and data mining with ab initio methods Figure 2. Computed energies of the Ag­Au and Ag... have performed ab ...

  

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

 

Collection: Materials Science

 
2 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

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

Summary:  - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... simulations, then, pro- vided the differences between reference and ab initio total- energy functions... N) the ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... simulations, then, pro- vided the differences between reference and ab initio total- energy functions... N) the ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
5 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... that ab initio binding energies (at HF/3-21G level) are almost 30 kcal/mol larger than those given... report benchmark ab ...

  

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

 

Collection: Chemistry

 
6 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... Chem 77: 871­879, 2000 Key words: ab initio; free energy; statistical mechanics; density functional... results are to be obtained. Even with an accurate ...

  

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

 

Collection: Physics ; Geosciences

 
7 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:  of Ðtting a global potential energy surface from the ab initio data. In the present paper, a numerical test... , there is a lack of ab initio calculations to generate many potential energy points (ab initio data... geometry ...

  

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

 

Collection: Chemistry

 
8 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:  and in twelve 106 ab initio total energy calculations are required. Con- sequently, an intermediate step... to accurately reproduce an ab initio PES, but also needs only a moderate number of input total energies... it is ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
9 Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
 

Summary:  the potential energy and forces are more appropriate. Unfor- tunately ab initio calculations are computationally... calculation of differences between the clas- sical and the ab initio energies at each MC step, the accuracy... states for ab ...

  

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

 

Collection: Chemistry

 
10 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry... out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could... the important region for reaction dynamics and ...

  

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

 

Collection: Chemistry

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

Summary:  by identify- ing U0 and U1 as the ab initio total energy functions UAI Fe and UAI Fe/O of the pure-Fe and O... iterative schemes for ab-initio total-energy calculations using a plane-wave basis set', Phys. Rev. B, 54... - erence models developed recently for 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

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

Summary:  to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... Institute of Physics #12;strated by comparing the ab initio energy contour with that of the ab initio... was ...

  

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

 

Collection: Chemistry

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

Summary:  the results for the total harvested power in both cases with flexoelectric constants estimated from ab initio... the flexoelectric constants values determined from ab initio calculations and those obtained from experimental data... . For example, in the case of BaTiO3 BT , the ...

  

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

 

Collection: Materials Science ; Engineering

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

Summary:  run ab initio total-energy calculations for these snapshots using the VASP package.26,27 We employ... compute the accurate melting temperature by performing the ab initio free-energy corrections. The second... integration approach.2­7 In this approach, the Gibbs ...

  

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

 

Collection: Physics ; Geosciences

 
15 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:  -power and harmonic ab initio total energies. We stress that the choice of reference system affects only... schemes for ab-initio total-energy calculations us- ing a plane-wave basis set. Phys. Rev. B 5454545454... integration', which yields the difference F = F - ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  density-functional ab initio total- energy calculations into its algorithm. This approach is expected... -functional ab initio total-energy calculation software, SIESTA. #12;474 S. Jun et al. ground state energy... ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

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

Summary:  cohesive energies of metals, by 0.2 eV for Na and Li. Non-local ab initio potentials were generated... EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics ...

  

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

 

Collection: Chemistry ; Materials Science

 
18 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... the mini- mum. For the ab initio surface, the irregularity ap- pears at energies above 2.5 e... , which identi- fies the bifurcation energy at 16 ...

  

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

 

Collection: Chemistry

 
19 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... in a simulation where the accurate ab initio cal- culation of the energy of a hydrogen-bonded system is nec... of the atoms were optimized using the calcu- lated ...

  

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

 

Collection: Chemistry

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

Summary:  ­dimensional conformation space of He­H 2 , which requires large numbers of ab initio energies. In total, over... the systematic error in the basis correction. Thus the total uncertainty in the ab initio energies probably... ...

  

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

 

Collection: Physics


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

Summary:  -PYNN are included with the ab initio results in Table 2 below. Table 1 Muonium binding energy in eV at the different... complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ...

  

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

 

Collection: Physics ; Materials Science

 
22 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  -structure errors, i.e., imperfections in the calcula- tion of the ab initio total energy UAI at each set of nuclear... approach the total energy of the reference model does not have to agree exactly with the ab initio ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  initio energies. In total, over a year of CPU-time plus I/O-time was required for the total of 23 406 ab... correction. Thus the total uncertainty in the ab initio energies probably comprises a "random" ...

  

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

 

Collection: Physics

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

Summary:  Figure 1 presents the stability trends of interstitial clusters predicted by ab initio total energy... ]. Total energy calculations using ab initio potentials can quantify the formation energies with ...

  

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

 

Collection: Materials Science ; Physics

 
25 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  and isothermally switching from the reference total- energy function Uref to the ab initio total energy U... the inverse-power and harmonic ab initio total energies. Speci®cally, if ...

  

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 Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2
 

Summary:  of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... and EAM enthalpy of formation for Fe-B Figure 2 Ab initio and EAM energy vs. volume curve for the tI32... energies can be seen in Figs.1, 2 and Table 1. Figure 1 ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
27 Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2
 

Summary:  and the core fields are taken into account (rc = 3 °A). the energy difference obtained from ab initio... a screw dislocation dipole obtained from ab initio calculations: (a) total displacement, (b) after... Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
28 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:  are then varied to reproduce the ab initio binding energy of dimers. This simple procedure is demonstrated... replaces force fields with energy and forces acquired directly from ab initio quantum chemical calculations... to the ab ...

  

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

 

Collection: Physics ; Chemistry

 
29 images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives
 

Summary:  Perspectives Spectroscopy: Electron Scattering Energy Loss Function d2 ddE Im -1 Ab Initio calculations... , )} Ab Initio calculations of electronic excitations Francesco Sottile #12;Introduction Electron Energy... -1 (arb.u.) IPA - at K bandstructure M K M -20 -15 ...

  

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

 

Collection: Materials Science

 
30 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... 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 ...

  

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

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
31 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

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

Summary:  a total of 48180 conformations with ab initio H 4 energies). An additional 13367 conformations were... the intersection proved much more complex than we had at #12;rst realized, a total of 13356 ab initio energies were... in ...

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry

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

Summary:  switching from the reference total-energy function, Uref, to the ab initio total energy, U. This switching... for ab initio total-energy calcula- tions using a plane-wave basis set. Phys. Rev. B 54, 11 169-11 186... between ...

  

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

 

Collection: Chemistry ; Geosciences

 
35 Protein Structure Analysis Iosif Vaisman
 

Summary:  · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... Methods · Ab initio methods: solution of a protein folding problem search in conformational space · Energy... Protein Structure Analysis Iosif Vaisman 2009 ...

  

Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University

 

Collection: Biotechnology

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

Summary:  on whether they are close or not to ab initio. SW belongs to the first group with energy curves in fair... the three directions, the ab initio GSF energy variations, calculated by Juan et al [31], are smooth... and SW, instead, leads to an energy ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
37 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... ...

  

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

 

Collection: Physics

 
38 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  . Trans. R. Soc. Lond. A (2002) #12;The ab initio simulation of the Earth's core 1231 the total energy, we... and isothermally switching from the reference total-energy function, Uref, to the ab initio total ...

  

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

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

Summary:  , the ab initio binding energies of both states are slightly above for He and Ne and slightly below for Ar... . In the case of Kr, the ab initio binding energy of the 3 state is very close to the experi- mental estimate... with the scattering and ...

  

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

 

Collection: Physics ; Chemistry

 
40 Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
 

Summary:  at high pressures and temperatures relevant to the Earth's core. The ab initio free energy is obtained... the more important. The calculation of melting properties using ab initio free energies was pioneered... - modynamic integration see, e.g., Ref. 28 was used to ...

  

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


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

Summary:  - lute total cross sections--ATCS directly from the ab initio potentials, as functions of the velocity... and the leading C6 dispersion coefficients of the neutral spe- cies were fitted to reproduce the total ab initio... - lated from the present ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  . The ab initio potentials are tested in the calculations of the absolute total scattering cross sections... distances and smaller interaction energies, with the exception of the XeS system. The ab initio potentials... Ab ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... are represented. The results are expressed in terms of the total number of ab initio points needed to have an rms... to six usually leaves unchanged or ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

Summary:  . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the total number of ab initio points needed to have an rms error relative to the exact potential of 4.00, 1... the total number of ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
45 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... a benchmark full ab initio calculation of interaction energy between a HIV-1 gp41 protein (with 982 atoms... . We recently developed a new scheme to carry out ...

  

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

 

Collection: Chemistry

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

Summary:  initio total energies in multiple lattices. In order to further compare the present and previous pair... : This coincides with the ab initio Fig. 5. Stable Configurations, corresponding binding energies and point groups... the pseudopotential ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  , "Ab Initio Calculations of Vibrational Energy Levels and Transition Dipole Moments of CO2 molecules... .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using ...

  

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

 

Collection: Engineering

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

Summary:  Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... theoretical study, including the evaluation of the ab initio potential energy sur- face and the solution... have made two important simplifi- cations. Firstly, the ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  for Cys­Cys/water in- teraction energy using three levels of ab initio methods, HF, DFT/B3LYP, and MP2... 7 shows the calculated energy curve at three levels of ab initio methods: HF, DFT/B3LYP, and MP2... in the middle. The energy differences ...

  

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

 

Collection: Chemistry

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

Summary:  of the latter by subtracting the ab initio total energy of the W substrate from the total energy of the system... of the total ab initio data. Table I also includes the values of the fitting parameters ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

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

Summary:  chemical poten- tials build on recent progress in ab initio calculations of free energies15±18 . We start... , the change of internal energy E is the difference between the ab initio energy of the perfect Fe crystal... methods21 to evaluate the ...

  

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

 

Collection: Materials Science ; Geosciences

 
52 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  on a tight­binding represen­ tation of the total energy, but this was parameterised using extensive ab initio... ) and the double gradient of the ab initio total energy is evaluated with all atoms at their perfect... mimics ...

  

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

 

Collection: Physics ; Geosciences

 
53 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:  system, then its total energy U0 must closely resemble the ab initio total energy U. This means... potential energy U0 is given by U0 1 2 i j ri rj . 5 If the reference system is to behave like the ab ...

  

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

 

Collection: Physics ; Geosciences

 
54 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

 
55 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... of methods have been proposed to compute interac- tion energy of large molecules fully ab initio,6... -based fragments.6,7 In this Communication, we ...

  

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

 

Collection: Chemistry

 
56 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

Summary:  , it is required to compute the potential energy of thousands of conformations using an ab initio method. Thousands... 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

 
57 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

 
58 A HCN and HNC Linelist for Astronomy.
 

Summary:  the upon Bowman's surface by:- Calculating a new set of 243 highly accurate ab initio potential energy... 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] ...

  

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

 

Collection: Physics

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

Summary:  for ab-initio total-energy calculations using a plane-wave ba- sis set, Phys. Rev. B 54 (1996) 11169... Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 Abstract It is shown how ...

  

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

 
60 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  configurations as input values for the ab initio energy determination. It confirms the accuracy of the MD AIREBO... is more rigid than the one used for ``ab initio''. In any case, this quantity of energy is insufficient... molecular dynamics and ...

  

Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University

 

Collection: Chemistry ; Materials Science


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61 PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys
 

Summary:  . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... , (c) ab initio formation energy lower or higher than experimental phase energy alters tie line, and (d... Pd and undergoes a peritectic ...

  

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

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

Summary:  Hamiltonian to calculate the energies. Unfortunately, ab initio methods can only examine a very limited number... extended this library to contain 154 structures and 82 alloys, for a total of 154 x 82 = 12,628 ab initio... Data Mining Approach to ...

  

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

 

Collection: Materials Science

 
63 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

 
64 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

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

Summary:  to calculat- ing the ab initio free energy of liquids and anharmonic sol- ids, and hence to the treatment... established technique for the ab initio calculations of liquid-state free energies,15,16 which was used in our... , then the free energy ...

  

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

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

Summary:  chemi- cal potential. The ab initio energy gain for this geometry is E = 14.9 (5.6) eV/cell-area, in C... 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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
67 Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b
 

Summary:  /likely ab initio agreement and non-compound- forming systems (Ne + Np + Nai) to the total number... . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... structures respectively. Accord- ing to ...

  

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

 

Collection: Materials Science

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

Summary:  uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies... (ab-initio) calculation of the energy of a hydrogen-bonded system is necessary. Since the classical... energy of a con#12;guration is several orders of magnitude ...

  

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

 

Collection: Chemistry

 
69 Mon. Not. R. Astron. Soc. 367, 400406 (2006) doi:10.1111/j.1365-2966.2005.09960.x Improved HCN/HNC linelist, model atmospheres and synthetic spectra
 

Summary:  using the lab-determined energy levels where available, and the ab initio energy levels otherwise... . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab initio energy levels. The quality... laboratory measurements of line ...

  

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

 

Collection: Physics

 
70 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 Martin as well in this ...

  

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

 

Collection: Chemistry

 
71 Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft
 

Summary:  , and activation energy, Q, are assumed to be constants. Ab initio modeling can be used to determine accurate... : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

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

Summary:  general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B... will assume that F is the unknown free energy of the ab initio system and F0 the known free energy... as to minimize the uctuations in ...

  

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

 
74 Rustam Z. Khaliullin University of Zrich
 

Summary:  using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... #12;General approach Calculate accurate ab initio energies for a number of atomic configurations. Fit... a highly-flexible analytical function represented by a ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

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

Summary:  on reversibly and isothermally switching from the reference total-energy function, Uref, to the ab initio total-energy... yields the dif- ference between the free energy ( F) of the ab initio system and that of a reference... the same melting ...

  

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

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

Summary:  of the surface energy, and only a few ab initio results have been obtained concerning the step interaction energy... ab initio calculations on a flat and unreconstructed Au(111) surface. We obtain a surface energy of 0... Elastic displacements and ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
77 Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on
 

Summary:  . Matter, 1994, 6: 8245. 12. Kresse, G., Furthm¨uller, J., Efficiency of ab-initio total energy... is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  .22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides... without a significant increase in the two-body energy deviations from their ab initio values. In some... Initio Energies ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  -binding models25­27 and exact inversions of ab initio cohesive energy curves,23 so the present form of EDIP also... , the relaxation energies are much lower and in reasonably good agreement with ab initio calculations, except... energies E Ef ...

  

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

 
80 Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth
 

Summary:  an ab initio fitted EDSM, discussed in Sec. III B below. To this end, the energies of 24 more... the energies of the same 25 configurations that had been calcu­ lated ab initio ~see Sec. III A! and compared... Surface structure of MgO ''001...: ...

  

Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics


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81 Relationships between bridging oxygen 17 O quadrupolar coupling
 

Summary:  , and relative energies obtained from ab initio cal- culations on the OH 3Si­O­Si OH 3 molecule in staggered... . As shown in Fig. 5 c , and as predicted in earlier ab initio work,23 the cluster energy minimum occurs... from 120° to 180°. In c is a contour plot of ...

  

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

 

Collection: Chemistry ; Materials Science

 
82 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 - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
83 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401
 

Summary:  and ab initio results for the impurity energies are listed in table 2. It shows that our choice of Au 0... constant, bulk modulus and cohesive energy are all within 15% of the ab initio results. We expect... be based on empirical potential models, which can be fitted ...

  

Source: Cai, Wei - Department of Mechanical Engineering, Stanford University

 

Collection: Fission and Nuclear Technologies ; Materials Science

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

Summary:  carried out extensive ab initio calculations, in- vestigating the formation and activation energies... -length conditions. The formation energies obtained from ab initio calcula- tions are shown in Fig. 2 a for both... with the ab ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

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

Summary:  are the ab initio total energies calculated using the 3 3 3 k-point grid and -point sampling, re- spectively... of de Wijs et al.19 in the sense that we calculate the ab initio free energies of both liquid and solid... will assume that F is the ...

  

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

 
86 Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky
 

Summary:  . Applying an ab initio ap- proach, process i is modeled by the loss of bonding energy in terms of cleavage... displacement of atomic planes.8 Within an ab initio concept, this energy is determined by the extremal... as derived from fitting to ab ...

  

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

 

Collection: Physics ; Materials Science

 
87 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

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

Summary:  dependent free energies, and point defect properties have been derived from ab initio calculations. The com... Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio ...

  

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

 

Collection: Physics ; Materials Science

 
89 An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band
 

Summary:  . 8. Calculated translational energy distributions for S­H bond fission at 222 nm. Upper: ab initio... energy distributions for S­H fission at 243 nm. Upper: ab initio ground state. Lower: semiempirical... initio computation of the relevant ...

  

Source: Butler, Laurie J. - Department of Chemistry, University of Chicago

 

Collection: Chemistry

 
90 Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations
 

Summary:  tech- niques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev... is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to ...

  

Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT)

 

Collection: Computer Technologies and Information Sciences

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

Summary:  and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab­initio... ; The forces and energies in the reference structures are computed with VASP, the Vi­ enna Ab­Initio Simulation... , the forces, stresses and energies were computed ...

  

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

 

Collection: Physics

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

Summary:  and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio... , stresses and energies were computed with ab-initio methods, and a first version of the fitted effective... structures were created, and their ab-initio forces and ...

  

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

 

Collection: Physics

 
93 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... energy surfaces which have been verified by ab initio calculations. 16 Finally, the results of quantum J... calculations on an ab ...

  

Source: Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry

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

Summary:  By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys... : Scatter plot of pair potential result (vertical axis) versus ab- initio data (horizontal axis) for energy... dis- tribution functions at 1500K, using ab-initio ...

  

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

 

Collection: Physics ; Materials Science

 
95 A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1
 

Summary:  the pairwise term so that the BOP can also reproduce energy differences calculated ab initio. Specifically... A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that use experimental and ab ...

  

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

 

Collection: Materials Science

 
96 Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations
 

Summary:  a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... as a prototype. We first Sec. II generate a database of ab initio energies of various crystalline structures... based on both experimental data and ...

  

Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science

 
97 ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O +
 

Summary:  be useful to have a simple method of calibrating the ab­initio data to correspond more closely... , the predicted saddle­point geometries for HHX triatomics (X=halogen) were shown to be in good agreement with ab­initio... calculations [21]. The correlation thus helps rationalize ab­initio data and provides a means

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
98 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

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

Summary:  are required for ab initio calculations of cohesive energies. Applications of the formalism are found... is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... , i.e. periodic lattices, refined total energy ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
100 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


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