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Sample search results for: ab-initio potential 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 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... (r ) -( i - j ) 3 VH n = v Vxc n = fxc variation of the potentials 4 = 0 + 0 (v + fxc) Ab Initio... = fxc variation of the potentials 4 ...

  

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

 

Collection: Materials Science

 
3 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

 
4 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

 
5 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 Vibrational Energy Levels and Transition Dipole Moments of CO2 molecules... .) for fast diamond growth; (2) Theoretically ...

  

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

 

Collection: Engineering

 
6 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

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

Summary:  calculated free energy differences between the reference and ab initio system. It is shown that for system... - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... to compute the shifts of solid and liquid free ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  calculated free energy differences between the reference and ab initio system. It is shown that for system... - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... to compute the shifts of solid and liquid free ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
9 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

 
10 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 ...

  

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

 

Collection: Chemistry

 
11 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... potential between valence ...

  

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

 

Collection: Physics ; Geosciences

 
12 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... me- chanics and ab initio energies along the intrinsic reaction path for the classical potential... times ...

  

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

 

Collection: Chemistry

 
13 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... to construct an analytic PES via interpolation of ab initio local potentials at various points. Even though... , in principle, the ...

  

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

 

Collection: Chemistry

 
14 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... relative to ab initio energy differences between conformations.For each of the six electrostatic models... a large collection of ...

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
15 Supporting information for "A one-electron model for the aqueous electron that includes
 

Summary:  points on the anion potential energy surface. Ab initio geometries are from B3LYP/6-31(1+,3+)G*. 3 #12... stationary points on the anion potential energy surface. Ab initio geometries are from B3LYP/6-31(1+,3+)G*. 5... . ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

 
16 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:  representation of the ab initio potential energy surface to within 0.1 eV accuracy compared to the ab initio... scheme requires only a relatively small number of ab initio energies as input and gives a ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

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... , with an ab initio non-local potential, on some representative bulk state, and then to construct... mark the values of the original local ...

  

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

 

Collection: Chemistry ; Materials Science

 
18 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  the important region for reaction dynamics and compute ab initio energy points on this fixed grid. The potential... generator of ab initio data to give potential energies on a pre-selected numerical grid in Jacobi... to the ...

  

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

 

Collection: Chemistry

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

Summary:  . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703

  

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

 

Collection: Physics ; Materials Science

 
20 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... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ab initio surface... of a Kauppi and Halonen ...

  

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

 

Collection: Chemistry


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

Summary:  potential. Next, the ab initio melting temperature is obtained by applying free-energy corrections akin... compute the accurate melting temperature by performing the ab initio free-energy corrections. The second... integration approach.2­7 In ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  similar to that obtained from minimizing the ab initio potential energy, shown in Fig. 1. Model II... Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical ...

  

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

 

Collection: Chemistry

 
23 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

Summary:  -functional study of the equilibrium geometry and Si-O-Si potential energy curve of disiloxane, Chem. Phys. Lett... . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., ...

  

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

 

Collection: Materials Science ; Chemistry

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

Summary:  substituted the available experimentally determined HCN energy levels for their ab initio counterparts, thus... with our existing ab initio list of energy levels, replacing these ab initio energy levels... ...

  

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

 

Collection: Physics

 
25 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:  Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio... ) Determine the transition state when the reaction is barrierless on the electronic- only potential energy... entropy, Srxn o , from the ab initio calculations on the ...

  

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

 

Collection: Chemistry

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

Summary:  - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... 's core. We present here a new technique which allows the ab initio calculation of the chemical potential... . 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

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

Summary:  ]. Total energy calculations using ab initio potentials can quantify the formation energies with respect... .8 Table 1: Formation energies per interstitial obtained by ab initio and empirical potentials: ...

  

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

 

Collection: Materials Science ; Physics

 
28 Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces
 

Summary:  Extracting functional dependence from sparse data and dimensionality reduction for potential energy... Abstract We address the problem of the reconstruction of a continuous potential energy surface (PES) from... sparse ab initio data. PES govern reaction dynamics, and ...

  

Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester

 

Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences

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

Summary:  initio molecular dynamics include meth- ods that use an analytic potential energy function fit to ab... that determine the relevant potential energy surface (PES) fea- tures through ab initio calculations, which... a ...

  

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

 

Collection: Chemistry ; Materials Science

 
30 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:  integration', which yields the difference F = F - Fref between the free energy of the ab initio system... feasibility of calculating ab initio free energies of liquids and anharmonic solids hinges on finding... . For the liquid, the crucial discovery that makes our ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  An accurate analytic He­H 2 potential energy surface from a greatly expanded set of ab initio... dynamics --- cf. available ab initio potential energy surfaces for H 3 (molecule plus open­shell atom) 1... to be acces­ sible ...

  

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

 

Collection: Physics

 
32 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

 
33 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, ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

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

Summary:  An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... . available ab initio potential energy surfaces for H3 (molecule plus open-shell atom)1­5 or H4 (two molecules... to be acces- ...

  

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

 

Collection: Physics

 
35 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:  and therefore distinct sets of FQ potential parameters , depending on whether the ab initio polarization energy... are then varied to reproduce the ab initio binding energy of dimers. This simple procedure is demonstrated... by the new ...

  

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

 

Collection: Physics ; Chemistry

 
36 Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS
 

Summary:  -axis q = 0.23 °A-1 off-axis q = 0.30 °A-1 0 2 4 6 8 10 energy [eV] 0 0.5 1 1.5 full ab-initio ZF q | = 0... .00 1/Å q|| = 0.23 1/Å q 0 2 4 6 8 10 energy [eV] 0 0.2 0.4 0.6 0.8 1 full ab-initio ZF q | = 0.18 1/Å q... (9,9) on-axis q = 0.70 °A-1 off-axis q = 0.88 °A-1 0 2 4 6 8 10 ...

  

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

 

Collection: Materials Science

 
37 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

 
38 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  call this the free-energy approach. The sec- ond proceeds by fitting a potential model to ab initio... by requiring equality of the Gibbs free energies, which are calculated ab initio for liquid and solid;2­6 we... , which we compare with ear- ...

  

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

Summary:  - lated from the present ab initio and ZEKE potentials, as well as the ZEKE transition energies T00... data proved the high accuracy of ab initio cal- culations. However, the UMP4 and UCCSD T potentials... of this paper are, first, to improve upon ...

  

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

 

Collection: Physics ; Chemistry

 
40 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  of the sum of pair potentials f(r), and Uharm is the harmonic part of the ab initio total energy... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... on signi®cant advances 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


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

Summary:  hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... for complementing this study. It turns out that the Stillinger-Weber potential better reproduces the ab initio... shear strain, by comparing results obtained for ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
42 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... 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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
43 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

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

Summary:  /mol compared to the ab initio energy of 13 kcal/mol. In another potential with the ap- proaching angle of 120... mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate ...

  

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

 

Collection: Chemistry

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

Summary:  with the scattering and ab initio potentials. All cross sections show resonance structure at collision energies... Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... augmented by bond functions. The ...

  

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

 

Collection: Physics ; Chemistry

 
46 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

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

Summary:  distances and smaller interaction energies, with the exception of the XeS system. The ab initio potentials... Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... . The ab ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  between the free energy (AF) of the ab initio system and that of a reference system. The basis... switching from the reference total-energy function, Uref, to the ab initio total energy, U. This switching... -Uref)A is evaluated for the system ...

  

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

 

Collection: Chemistry ; Geosciences

 
49 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... yields the di¬erence between the free energy (¢F) of the ab initio system and that of a reference system... and isothermally switching from the reference ...

  

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

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

Summary:  atoms) is of great importance for quantum chemistry. Available ab initio potential energy surfaces for H... coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ...

  

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

 

Collection: Physics

 
51 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... potential models and advanced ab initio calculations. Even with the interionic pair potential models, it can... parameters, and no inter- ...

  

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

 

Collection: Physics ; Materials Science

 
52 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... , then the fully coupled potential requires m3N-6 ab initio points to establish the global fit. This high... for the MO ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
53 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... , then the fully coupled potential requires m3N-6 ab initio points to establish the global fit. This high... of the total number of ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
54 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  , the energies are computed, both ab- initio and with EAM potentials. The energy barriers of a few example... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio methods... and well indentifiable. With ...

  

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

 

Collection: Physics

 
55 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

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

Summary:  are the zero-temperature ab initio and pair-potential energies of the hcp lattice. Defining Uth Uth Uth 0... at high pressures and temperatures relevant to the Earth's core. The ab initio free energy is obtained... the more important. 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

 
57 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 ...

  

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

 

Collection: Physics ; Chemistry

 
58 The Reaction Path in Chemistry: Current Approaches and Perspectives
 

Summary:  . Second-order methods for the optimization of molecular potential energy surfaces; T. Helgaker et al... - calculations of potential energy surfaces and reaction paths; G. Seifert, K. Krüger. Using the reaction path... concept to obtain rate constants from ab initio ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

 
59 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... levels within the molecule. #12;IV. A New HCN/HNC Global Potential Surface. Our new ab initio potential... surface is a ...

  

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

 

Collection: Physics

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

Summary:  theoretical study, including the evaluation of the ab initio potential energy sur- face and the solution... Molecular ab initio energies, gradients, and Hes- sians have been used to probe the potential ...

  

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

 

Collection: Physics ; Chemistry


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

Summary:  far apart. For the 1D potential curve corresponding to Fig. 2 a , we carried out ab initio... 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 ...

  

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

 

Collection: Chemistry

 
62 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 ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences

 
63 Nasir Mahmood1, TJ Brunette2 and Oliver Brock1 1 -Robotics and Biology Laboratory, Technical University Berlin, Germany
 

Summary:  adaptive exploration-exploitation mechanism. An Attempt to Unite Homology Modeling and Ab Initio Structure... utility for guided search Decoys Features PDB Potential Templates exploitation exploration Adaptive... with potential template protein leads to increased exploitation. Initial search is pure ...

  

Source: 

 

Collection: Engineering ; Computer Technologies and Information Sciences

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

  

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

 

Collection: Physics ; Geosciences

 
65 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... is the chemical potential for the oxygen referenced to the pseudo-atom that is used in the ab initio calculations... ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
66 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

 
67 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

 
68 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

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

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

  

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

 

Collection: Physics

 
70 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... Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) ...

  

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

 

Collection: Chemistry

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

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

  

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

 

Collection: Physics

 
72 Curriculum Vitae Elisa Liberatore
 

Summary:  with a recent work of McMahon and Ceperley, using the Ab Initio Random Structure Search method and DFT energies... ), determining an equation which relates the free energy of two ab initio systems one of which using VMC... -25 September 2005 CECAM Wokshop: ...

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group

 

Collection: Physics

 
73 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  in the direct ab initio calculation of thermodynamic free energies [2--4], there is now great scope... on a tight­binding represen­ tation of the total energy, but this was parameterised using extensive ab initio... Fe. B. Components of the free ...

  

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

 

Collection: Physics ; Geosciences

 
74 Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules
 

Summary:  -range potential with ab initio elec- trostatic potential energy surfaces. The Keldysh adiabaticity parameter can... and molecular electrostatic potential energy surfaces was performed using ab initio ...

  

Source: Levis, Robert J. - Department of Chemistry, Temple University

 

Collection: Chemistry

 
75 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

 
76 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

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

Summary:  for the reconstruction energy from ab initio calculations,56 and from empirical potential calculations us- ing the SW... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... by fitting to a ...

  

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

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

Summary:  Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... initio calculation of chemical potentials in solid and liquid solutions, and hence the ab initio... to calculat- ing the ab ...

  

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

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

Summary:  into X: DF ¼ 1 0 dlhUAX ­ UAil ...16 where UA is the ab initio potential energy function for the pure... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... will assume ...

  

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

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

Summary:  and Hessians at each ab initio point to get a force field estimate of the potential at the evaluation point... is not as computationally trivial as the Shepard method. However, IMLS directly fits the ab initio potentials, instead... be applied to the ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences


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

Summary:  be based on empirical potential models, which can be fitted to ab initio or experimental data. While many... 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 ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
82 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:  .; Ab initio computation of force constants. II. The estimation of dissociation energies from ab-initio... -triplet nitrenium ion energies. Chemico-Biological Interactions, 1981, 36, 319-330. 45. Schlegel, H. B.; Ab initio... . Schlegel, H. B.; An ...

  

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

 

Collection: Chemistry

 
83 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 ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
84 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... lattice parameter optimized for bulk calculations with the chosen potentials (either clas- sical or ab-initio... hal-00171009,version1-11Sep2007 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
85 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

 
86 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... Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder... in materials science and a key early step in computational materials design. ...

  

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

 

Collection: Materials Science

 
87 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

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

Summary:  the results of Tersoft-Brenner many body potential. Quantitatively, however, the ab-initio calculation... . 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 ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  corrected for the free energy mismatch of the model potential with respect to the ab initio energies... yields the dif- ference between the free energy ( F) of the ab initio system and that of a reference... on reversibly and ...

  

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

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

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

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Physics

 
92 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... et al. using EAM potentials [32]. The ratios of the ab initio interstitial tracer diffusion constants... : Title: Ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
93 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

 
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 ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... structures respectively. Accord- ing to ab initio calculations, the Cu2Mg-C15 structure is close in energy... at 700 C. The ab ...

  

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

 

Collection: Materials Science

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

Summary:  to the ab initio potential energy surface, and the 2 direction for that conformer received an additional... .22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides... without a significant increase in ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  based on both experimental data and ab initio struc- tural energies. We also use this potential... data in this regime. The EAM1 potential shows very good agreement with ab initio energies because... ...

  

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

 
98 Rate constant for OH,,2 ... reaction
 

Summary:  2005 with additional high-level ab initio points for the long-range interaction potential in the O... years and effort to develop ab initio potential has been made.19,24,25 In particular, we note the recent... is organized as fol- lows. Section II gives a brief ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

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

Summary:  experimentally. However, it is possible, in principle, to obtain Pth and Eth from ab initio free energy calcu... /(N - P + C). V0 parameter was chosen as the minimum energy volume as obtained from the ab initio... to a test material. Of the EOS considered, when ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
100 Interatomic potentials for atomistic simulations of the Ti-Al system Rajendra R. Zope and Y. Mishin*
 

Summary:  energies. The FMP potential yields an even smaller value of 1439 mJ/m2 , whereas the ab initio surface... potentials, the obtained ab initio energies are also useful as reference data for the Ti-Al system. The Al... that the ...

  

Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science


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