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Sample search results for: ab-initio shell model

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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:  ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ...

  

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

 

Collection: Materials Science

 
2 Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10
 

Summary:  EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... systems" Wednesday, June 8 10:00 am Andrey Shirokov ...

  

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

 

Collection: Physics

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

Summary:  Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... theoretical work, using both first­principles and shell­model approaches. We con­ ducted ab initio... and the details of the ...

  

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

 

Collection: Physics

 
4 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

 
5 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  the most elementary chemical explanations based on electron shells to those based on ab initio methods... system than the elementary and qualitative notion of electrons in shells. Within these ab initio... LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S ...

  

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

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
6 University of Washington Department of Physics June 6 June 11
 

Summary:  of Arizona 10:00 AM C-421, PAT Ab Initio Shell Model: With and Without a Core INT Seminar Pieter Maris, Iowa... Laboratory 10:00 AM C-421, PAT Ab-Initio Calculation of Confined Neutrons and Implications for Skyrme Models... James Vary, Iowa State University 10:20 AM ...

  

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

 

Collection: Physics

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

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ...

  

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

 

Collection: Chemistry

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

Summary:  . Recent ab initio studies of Rg-open shell interactions by Burcl et al.26 and by Buchachenko et al.28... Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an ...

  

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

 

Collection: Physics ; Chemistry

 
9 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... model II has the prop- erty that the region of high ab initio probability density cor- responds... 4O7 for models I and II along with that ...

  

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

 

Collection: Chemistry

 
10 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... -temperature Fe crystal, a linear combination of this pair-potential model with an ab initio harmonic description... , London WC1E 6BT, UK. Abstract. We present a new ...

  

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

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

Summary:  AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ...

  

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

 

Collection: Chemistry ; Materials Science

 
12 Piezoelectric constants for ZnO calculated using classical polarizable coreshell potentials This article has been downloaded from IOPscience. Please scroll down to see the full text article.
 

Summary:  are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio... initio results. However, the present results suggest that overall, these classical core­shell potentials... ­19], there has been extensive work in using various ab ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
13 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:  in a potential model are usually derived either empirically or from ab initio data at various molecular... to be the dominant many-body interaction, and several ab initio water potentials under development model many... and compare the FQ model ...

  

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

 

Collection: Physics ; Chemistry

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

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

  

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

 

Collection: Physics ; Chemistry

 
15 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

 
16 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 1--5
 

Summary:  yet. Based on this proposal, Nozawa and Ishii [8, 9] have computed with ab­initio methods the energies... for large supercells. Ab­initio simulations can therefore not directly be used for analysing the order... provide nearly ab­initio precision, however. We show in this paper that su#ciently accurate potentials

  

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

 

Collection: Physics

 
17 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 15
 

Summary:  yet. Based on this proposal, Nozawa and Ishii [8,9] have computed with ab-initio methods the energies... for large supercells. Ab-initio simulations can therefore not directly be used for analysing the order... provide nearly ab-initio precision, however. We show in this paper that sufficiently accurate potentials

  

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

 

Collection: Physics

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

Summary:  Carlo simulations using an efficient interaction model specifically adjusted on the previous ab initio... 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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  by the shell model [4] and Lintuluoto's ab initio calculations [15], but the linear ring appears to be missing... parameters from simple Born­Meyer to shell models, and our potentials are derived from ab initio ...

  

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

 

Collection: Physics ; Materials Science

 
20 Curriculum Vitae Elisa Liberatore
 

Summary:  -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab initio simulations. The determination of the physical properties of hydrogen under extreme... interesting transitions occur is not accessible through experiments. The ...

  

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

 

Collection: Physics


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21 Protein Structure Analysis Iosif Vaisman
 

Summary:  Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: ...

  

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

 

Collection: Biotechnology

 
22 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

 
23 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... initio "de novo" CM "free modeling" ab initio #12;4 20 4 0512 2005 ab ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
24 JULY/AUGUST 2003 31 C O M P U T A T I O N A L
 

Summary:  have to consider yet more parameters in our model. Clearly, an advantage of ab initio based methods... . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
25 CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005
 

Summary:  .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like reduced complexity models, scoring functions... initio prediction. ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

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

Summary:  . Ab initio calculations The interaction of a closed-shell rare gas atom with a 3 P atom gives rise... Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... ­Kr are computed at the coupled cluster single, double triple level of ...

  

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

 

Collection: Physics ; Chemistry

 
27 Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY --PROGRESS AND
 

Summary:  of these approaches. #12;Ab Initio Nuclear Theory -- Progress and Prospects. . . 399 2. Ab initio no core shell model... Vol. 42 (2011) ACTA PHYSICA POLONICA B No 3­4 AB INITIO NUCLEAR THEORY -- PROGRESS AND PROSPECTS... ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
28 Brill Academic Publishers P.O. Box 9000, 2300 PA Leiden,
 

Summary:  University of Duisburg-Essen, Campus Duisburg 47048 Duisburg, Germany Abstract: We report on ab initio... initio basis. On the other hand, classical molecular dynamics simulations are lacking reliable model... - son between theory and experiment. Within this contribution, we report on ab ...

  

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

 

Collection: Physics

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

Summary:  .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... Using an Ab ...

  

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

 

Collection: Engineering

 
30 Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1
 

Summary:  results support the conventional fourfold coordinated water, as obtained from ab initio molecular... of the inclusion of proton quantum effects in ab initio simulations remains to be established. Therefore... of liquid water. Whereas the latter is supported by recent MD simulations with an ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
31 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  as ab initio method ­ p.3/8 #12;Intron Model 1 exon exon intron bases intron bases intron base 1 d d 1... ) with a geometrical tail. AUGUSTUS as ab initio method ­ p.4/8 #12;Intron Model AUGUSTUS as ab initio method ­ ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
32 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

Summary:  , 213002 (2002). F. Most Recent Invited Talks (2007-2008) 1) SimBioMa workshop on Ab initio Modelling... 9) MolSimu Workshop on Progress on ab initio modeling of biomolecules: Towards computational... Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., ...

  

Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne

 

Collection: Biology and Medicine ; Chemistry

 
33 Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential Dian Jiao, Christopher King, Alan Grossfield, Thomas A. Darden, and Pengyu Ren*,
 

Summary:  . The parameters in this model have been determined from an ab initio quantum mechanical calculation of dimer... in the polarizable models can be conveniently determined and verified by comparison to high- level ab initio results... dependence of binding energies ...

  

Source: 

 

Collection: Chemistry ; Biology and Medicine

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

Summary:  energy surface for model I has a geometry which is very similar to that obtained from minimizing the ab-initio... , the qualitative di#11;erence between the classical potential of model II and the ab-initio system made the direct... and the ab-initio potentials. The second classical ...

  

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

 

Collection: Chemistry

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

Summary:  . Keywords: ab initio, diffusion, five-frequency model, interstitial, radiation-induced segregation PACS... Theory and models of radiation effects; 31.15.E- Density-functional theory 1. INTRODUCTION Ab initio... , and activation energy, Q, are assumed to be constants. ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

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

Summary:  a parametrized reference model to ab initio calculations on representative sets of atomic positions in the solid... not be satisfactory, since they de- pend on the faithfulness with which the reference model mimics the ab initio... , the form of the reference ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  a parametrized reference model to ab initio calculations on representative sets of atomic positions in the solid... not be satisfactory, since they de- pend on the faithfulness with which the reference model mimics the ab initio... , the form of the reference ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
38 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:  (K) log(P [dyne cm-2 ]) Hybrid Ab initio Figure 4. Temperature­pressure curves of model atmospheres... the pressure­temperature curves of model atmospheres computed with the ab initio linelist and hybrid linelist... using the lab-determined energy levels where ...

  

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

 

Collection: Physics

 
39 Theoretical study of the hydrated Gd3+ ion: structure, dynamics and
 

Summary:  , and transferred to more complex systems out of reach at the ab initio level. Thus fluc-q models provide... -level model potential fitted to ab initio data only, that is without introducing any experimental data... , the fluc-q model was ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
40 Ground-State Structure based on Realistic NN-Potentials H. Feldmeier, P. Krafft, T. Neff and R. Roth (GSI)
 

Summary:  cannot be described by Slater determinants or a superpo- sition of shell model states from a few major... of correlations ex- plicitly by unitary transformations of shell model type many- body states. Thus we obtain... on the spin orientation of the two particles. As a preliminary step towards a full ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung; Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics


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41 Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules
 

Summary:  of the underlying physics is provided on the basis of a simple analytical model. II. Ab initio non-linear response... three members of the [4n]-carbocycles series, which represent ab initio models for the conjugated planar... systems have been identified as ...

  

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

 

Collection: Physics ; Chemistry

 
42 920 The Journal of Physical Chemistry, Vol. 83, No. 8, 1979 Schor et al. 176th NationalMeeting of the American Chemical Society, Miami,
 

Summary:  Be +FH(vJ -BeF(v2)+H are summarized. The surface was obtained by an ab initio first-orderwave function CI... surface with similar characteristics. The ab initio surface was found to give rise to quite special... was observed. Introduction Recently we reported an ab ...

  

Source: Goddard Institute for Space Studies (NASA); Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry ; Environmental Sciences and Ecology ; Geosciences

 
43 Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements
 

Summary:  using the five ab initio approximations described in the text. Correlation effects in the 3d shell of Ni... affect electron charge density in the interior area of nickel ions and whether the ab initio approaches... , the quality of ab initio ...

  

Source: Zuo, Jian-Min "Jim" - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

 

Collection: Materials Science

 
44 The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
 

Summary:  ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... to ab initio charge distributions on a representative set of finite clusters. The nonelectrostatic... functions are used). In this model the shell charge can move with ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
45 Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations
 

Summary:  Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum... , and physical models in computable form, with various degrees of complexity and sophistication, are utilized

  

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

 

Collection: Computer Technologies and Information Sciences

 
46 Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor
 

Summary:  and that rules based on these models may be misleading in some cases. In fact, the ab initio surface computed... ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... computed ab initio. Be- ...

  

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

 

Collection: Chemistry

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

Summary:  . The effective valence shell Hamiltonian (H ab initio many-body perturbation technique is used to calculate... in collaboration with Butler et al.'s experimental study, using the ab initio effective valence shell Hamiltonian... computation uses the ...

  

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

 

Collection: Chemistry

 
48 Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko
 

Summary:  atoms with closed-shell atoms and molecules. To our knowledge, our recent work was the first ab initio... experiment 10 , Tm is simplest for an ab initio study. The Tm atom has one hole in the f electronic shell 4f... Ab ...

  

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

 

Collection: Physics ; Chemistry

 
49 A molecular dynamics study of the hydration of lanthanum (III) and europium (III) including many-
 

Summary:  ) and effective ion-water pair potentials based on ab initio calculations with polarizable continuum model... . This could be easily understood from ab initio calculations on Ln3+ -H2O. The coordination energy... -7 potential. The AMOEBA parameters for the ions were obtained from ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
50 Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods
 

Summary:  Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... to the value 0.805 quoted for nearly three decades in the ...

  

Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University

 

Collection: Physics

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

Summary:  Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... - neous shear deformation or certain phonon modes.1,2 For ex- ample, it was found by ...

  

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

 
52 J PHYS IV FRANCE 7 (1 997) Colloque C2, SupplCment au Journal d e Physique I11 d'avril 1997
 

Summary:  valence spinel LiMnz04( L ~ M I I ~ M ~ ' V ~ ~ ) ,and investigatethe potential of ab initio curved... was perfomed by standardprocedures described elsewhere [4,51. Ab initio curved- wave multiple scattering~ ( k... 5 tMnOz product of LiMn204with ab initio simulations ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
53 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

Summary:  layers from ab initio calculations and theoretical modeling with three different uses of eq 3: ( bulk... Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab ...

  

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

 

Collection: Materials Science

 
54 Published: March 09, 2011 r 2011 American Chemical Society 3085 dx.doi.org/10.1021/jp2003529 |J. Phys. Chem. B 2011, 115, 30853090
 

Summary:  to dissolve in EC than in PC. Our study acts as a stepping-stone for future atomistic ab initio modeling... of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics P. Ganesh* Center... of Li-ion batteries will eventually require quantum mechanics. We perform ...

  

Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory

 

Collection: Materials Science

 
55 Theoretical Sensitivity of the C(3 S) Rate Constant: The
 

Summary:  is obtained in a subset of three models: the ACCSA method with PME-SO or ab initio PESs and the QCT method... range for three different models: ACCSA method with PME-SO or ab initio PESs and QCT method... of three models: the ACCSA method with ...

  

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

 

Collection: Chemistry

 
56 Vol. 40 (2009) ACTA PHYSICA POLONICA B No 3 THE SIMPLE SHELL MODEL
 

Summary:  shell, it is possible to see how well ab initio calculations, like the NCSM, reproduce measured energies... Vol. 40 (2009) ACTA PHYSICA POLONICA B No 3 THE SIMPLE SHELL MODEL VERSUS MANY-BODY CALCULATIONS... why the simple shell model works so ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
57 All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,,
 

Summary:  of the TIP3P and SPC/E models with ab initio calculations, a softer repulsive van der Waals term was examined... .16, was used to scale the ratio of the water to model compound ab initio interaction energies to be consistent... energy geom- etries for the ...

  

Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University

 

Collection: Chemistry ; Computer Technologies and Information Sciences

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

Summary:  . In that section also a comparison with the ab initio results is provided and an extraction of model parameters... . It was also shown that the ab initio results can be well approximated by a simplified model calculation based... is made between ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  of interatomic forces in aluminum using model potentials and ab initio methods. They found that po- tentials... by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were... and theoretical, have ...

  

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

 

Collection: Materials Science

 
60 P... ,,RG He, Ne, Ar... interactions: Ab initio potentials and collision Department of Chemistry, Oakland University, Rochester, Michigan 48309
 

Summary:  RG Cl,,2 P... ,,RG He, Ne, Ar... interactions: Ab initio potentials and collision properties R... initio and previously available empirical potentials. The performance of ab initio potentials... . The accuracy of these empirical potentials was also challenged by the re- cent ...

  

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

 

Collection: Physics ; Chemistry


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61 www.sciencemag.org/cgi/content/full/312/5777/1199/DC1 Supporting Online Material for
 

Summary:  , which are in an excellent agreement with the results obtained from ab initio calculations. At the same... time, the DFTB method being computationally less expensive than the ab initio approach, makes... modeled the innermost shell of multi-wall carbon nanotube as a ...

  

Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki

 

Collection: Materials Science

 
62 ShortRange Repulsive and Tensor Correlations in Nuclei T. Ne# and H. Feldmeier (GSI)
 

Summary:  to perform quasi­exact ab initio calculations of the nuclei up to A = 8-12 with real­ istic interactions [1... ,2]. For bigger nuclei these calculations become exceedingly di#cult. Our aim is to perform approximate ab initio... interaction “ H is used successfully with simple shell ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung

 

Collection: Physics

 
63 Short-Range Repulsive and Tensor Correlations in Nuclei T. Neff and H. Feldmeier (GSI)
 

Summary:  to perform quasi-exact ab initio calculations of the nuclei up to A = 8-12 with real- istic interactions [1... interaction ^H is used successfully with simple shell model and Fermionic Molecular Dynamics Slater... ,2]. For bigger nuclei these calculations become exceedingly difficult. Our aim is to perform ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung

 

Collection: Physics

 
64 Gd(III) polyaminocarboxylate chelate: realistic many-body molecular dynamics simulations for molecular
 

Summary:  . A theoretical analysis, based on fitting a fluctuating charges model on ab initio data, also indicates... , for which ab initio calculations are tractable. Here L consists of the glycine N... contrast agents, i.e. carboxylate. Ab initio ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
65 1. Phys.: Condens. Malter 7 (1995)577-584. Printed in the UK Structuralpropertiesof siliconclusters: an empirical
 

Summary:  difficultto explore large clusters extensively with ab initio molecular dynamics. However,based on our model... the ab initio molecular dynamics relaxes ions and electrons simultaneously, the calculations become too... different from the ab ...

  

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

 

Collection: Materials Science ; Physics

 
66 Complex precipitation pathways in multi-component alloys
 

Summary:  of the present model have been deduced from experimental data completed by ab initio calculations when necessary... the two missing parameters of the atomic model. Details of ab-initio calculations are similar to those... ab-initio calculations and predictions of the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
67 REGULAR ARTICLE Quantitative vibronic coupling calculations
 

Summary:  ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... . Since the AP2 and AP4 models give the exact ab initio surface through quadratic terms at the 2 A1... a faithful repre- sentation of the ...

  

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

 

Collection: Chemistry

 
68 Highly optimized tight-binding model of silicon Thomas J. Lenosky, Joel D. Kress, Inhee Kwon, and Arthur F. Voter
 

Summary:  -energy tight-binding models. We assembled a large database of ab initio and experimental data and used... final results with some ab initio results and results calculated using the models of Kwon et al... models. The ab ...

  

Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University

 

Collection: Materials Science

 
69 Inner-Shell Excitation Spectroscopy of Polymer and Monomer Isomers of Dimethyl S. G. Urquhart, A. P. Hitchcock,*, A. P. Smith, H. Ade, and E. G. Rightor
 

Summary:  polymeric (XAS) form. Ab initio calculations are used to provide a detailed interpretation of the spectra... used ab initio calculations based on Kosugi's "GSCF3" methodology10 to provide improved theo- retical... . Calculations The ground state structures of 1,4-DMP, 1,3-DMP, and 1,2- DMP were provided from ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
70 Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method
 

Summary:  epl draft Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio... role of the oxygen ligands. The novel model, derived using CAS+DDCI ab initio calculations, allowed... of magnetic coupling between atoms with numerous ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
71 www.emsl.pnl.gov ACTINIDE CHEMISTRY MEETS COMPUTATION
 

Summary:  the actinide can be reduced, and/or incorporated, or new species can be formed. Ab initio dynamics simu- lation... ): 124507, 2008) Ab initio dynamics simulation of actinyl ions complexing with carbonate ions in aqueous... behavior and chemistry, in part because it allows researchers to accurately ...

  

Source: Pacific Northwest National Laboratory, Building Systems Program

 

Collection: Energy Storage, Conversion and Utilization

 
72 Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories Anto^nio J. R. da Silva, John W. Pang, Emily A. Carter, and Daniel Neuhauser*,
 

Summary:  for determining such definite structures.1-4 Comparison of analytical models from ab initio calculations... LETTERS Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories Anto... short-time correlation signal generated by ab ...

  

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

 

Collection: Chemistry ; Materials Science

 
73 Ab Initio Theory of Light-ion Reactions Petr Navratil1, Sofia Quaglioni1, and Robert Roth2
 

Summary:  ] with the ab initio no-core shell model (NCSM) [8]. In Sect. 4, after presenting our results for nucleon-4He... states in light nuclei. By combining the resonating-group method (RGM) with the ab initio no-core shell... Ab ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
74 Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub
 

Summary:  Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ...

  

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

 

Collection: Chemistry

 
75 J.Org. Chem. 1989,54, 2931-2935 Electronic Factors Influencing the Activation Barrier of the Diels-Alder
 

Summary:  -Alder Reaction. An Ab Initio Study 2931 Robert D. Bach,* Joseph J. W. McDouall, and H. Bernhard Schlegel... of Chemistry, Mercy College of Detroit, Detroit, Michigan 48219 Receiued February 9, 1989 Ab initio molecular... . Semiempirical calculations favor an asynchronous pathway3while ab ...

  

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

 

Collection: Chemistry

 
76 An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution
 

Summary:  a serious challenge to ab initio calculations even when the solvent is modeled using molecular mechanics... An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates... in the context of an ab initio ...

  

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

 

Collection: Chemistry

 
77 Correlated Realistic Two-Body Interactions and the Tjon Line , H. Feldmeierc
 

Summary:  evident. Ab initio solutions of the nuclear many-body problem for p-shell nuclei, e.g. in the framework... of Green's Func- tion Monte Carlo or no-core shell model approaches, have demonstrated... as well as higher- order terms. We focus on the application of VUCOM in exact no-core ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
78 Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2,
 

Summary:  and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees with available ab initio data... in properties of specific materials. This has been ...

  

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

 

Collection: Materials Science

 
79 Volume 154, number 6 CHEMICAL PH~:SI~3 LETTERS 10 February 1989 SIMPLE MODELS FOR SOLVATION EFFECTS ON ELECTRONIC TRANSITION ENERGIES
 

Summary:  orbital (ab initio) and molecular mechanics (SPC model) type methods. Excellent agreement between... - clusions were reached by Tomasi et al. using a set of mixed ab initio, point charge, and continuum models... (blue-shift) is reproduced using a few water molecules ...

  

Source: Levy, Ronald M.- Department of Chemistry and Chemical Biology, Rutgers University

 

Collection: Chemistry ; Biotechnology

 
80 Study of KrO-and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and
 

Summary:  Study of KrO- and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio... initio calculations and an atoms-in-molecule model that accounts for spin-orbit coupling in the anion... be extracted from the spectra and compared to ab initio calculated ...

  

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

 

Collection: Chemistry


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81 Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan
 

Summary:  of the fitted model so as to obtain the ab initio melting properties. In this work, we have used the embedded... results of this work obtained with the EAM model without free-energy corrections. FIG. 8. Ab initio... Ab initio ...

  

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

 

Collection: Physics ; Geosciences

 
82 CHEMFEST-2011 (An In-House Symposium of the Department of Chemistry, IIT Kanpur)
 

Summary:  and Hydrogen Bond Dynamics in Nonaqueous Systems: An Ab Initio Molecular Dynamics Study 12.15 ­ 12.30 PM... by Tushar K. Ghosh and Nisanth N. Nair 7. An Ab Initio Molecular Dynamics study of the Dynamics of Water... .30 AM Prof. S. Sarkar Functional Modelling of Willstätter's ...

  

Source: Srivastava, Kumar Vaibhav - Department of Electrical Engineering, Indian Institute of Technology Kanpur

 

Collection: Engineering

 
83 Empirical potential for the interaction between molecular hydrogen and graphite D. Y. Sun,1,2 J. W. Liu,1 X. G. Gong,3 and Zhi-Feng Liu1,
 

Summary:  was a challenge to reproduce with ab initio calculations when a reasonably large PAH was used as a model... level ab initio results on the interaction between H2 and graphite have recently become available... are obtained, and both produce excellent fit to the ab ...

  

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

 

Collection: Materials Science ; Physics

 
84 Ab initio elastic properties and tensile strength of crystalline hydroxyapatite
 

Summary:  models (of the order of 1000 atoms) and ab initio methods [22­25]. In this paper, we report the results... from ab initio studies will also have a direct impact on developing larger-scale models of mineralized... . Computational modeling based on ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
85 Benchmarking VUCOM in the No-Core Shell Model and P. Navratil2
 

Summary:  Benchmarking VUCOM in the No-Core Shell Model R. Roth1 and P. Navr´atil2 1 Institut f... -nucleon interactions. For p-shell nuclei this can be achieved, e.g., within the ab ini- tio no-core shell model (NCSM... . In the language of the shell-model the matrix elements ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
86 Quantum Size Effects in the Polarizability of Carbon Fullerenes G. K. Gueorguiev,1
 

Summary:  determined by ab initio calculations for simpler structures [10]. The accuracy of this model--which has been... for this system, only recently experimental measurements [4] and ab initio calculations [5­7] on isolated... ,11]--is validated by carrying out additional calculations using ...

  

Source: Tománek, David - Department of Physics and Astronomy, Michigan State University

 

Collection: Materials Science

 
87 Recent Developments in ab initio Thermodynamics
 

Summary:  in such a model might have been determined by fitting to ab initio calculations, this is not what we mean here... the key points here. For liquid Al, our ab initio simulations revealed that the Lennard-Jones model... model as reference system, ...

  

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

 

Collection: Physics ; Geosciences

 
88 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... presented in Chemistry 3730 (Advanced Physical Chemistry) related to using computers to model the structure... to model condensed phases and excited states. An emphasis will be placed on ...

  

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

 

Collection: Mathematics

 
89 Qualitative Orbital Picture and Semi-Empirical Methods F Some of the material contained in the early parts of this Appendix appears, in
 

Summary:  /S Models In the CNDO/2 approach as originally implemented, ab initio (orbital-level) calculated values... -called ab initio methods. Rather, either #12;experimental data or results of ab initio calculations are used... as in the manner ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
90 Surface core-level shifts at vicinal tungsten surfaces Xubing Zhou and J. L. Erskine
 

Summary:  -dependent surface core-level shifts that are in good agreement with simple coordination models and with ab initio... based on both simple coordination models and more sophisticated ab initio calcu- lations... -state shifts from ab ...

  

Source: Erskine, James L. - Department of Physics, University of Texas at Austin

 

Collection: Materials Science ; Physics

 
91 Length Scales at which Classical Elasticity Breaks Down for Various Materials R. Maranganti and P. Sharma*
 

Summary:  for empirical lattice dynamical models [6], the analogous procedure for ab initio lattice dynamics has... generated by ab initio techniques for copper. It can be seen that nonlocal elastic- ity can model... materials. Using a combination of empirical molecular ...

  

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

 

Collection: Materials Science ; Engineering

 
92 SUPPORTING ONLINE MATERIAL: Structure and Energetics of the Hydronium Hydration Shells
 

Summary:  ) model, possibly first depicted in the ab-initio molecular dynamics trajectory of Ref. (10), analogous HB... SUPPORTING ONLINE MATERIAL: Structure and Energetics of the Hydronium Hydration Shells Omer... shells is their inherent connection with mechanisms proposed for proton mobility in liquid water. Recent

  

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

 

Collection: Chemistry

 
93 Protein Structure Prediction Using a Combination of Sequence Homology
 

Summary:  a softness similar to that seen in ab initio data. Intrinsic torsional energy is modeled as a sum over pairs... ; experimental crystal structures and sublimation energies for nine model compounds; ab initio energies over 1014... free energies for 48 ...

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
94 Journal of Earth Science, Vol. 22, No. 2, p. 169175, April 2011 ISSN 1674-487X Printed in China
 

Summary:  110 1.01 BR AIMD. Ab initio molecular dynamics; LD. shell-model lattice dynamics calculation; QH... DOI: 10.1007/s12583-011-0169-6 Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg3Al2Si3O... ). In recent years, Ab initio molecular ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ...

  

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

 

Collection: Chemistry

 
96 and Ion Processes ELSEVIER International Journal of Mass Spectrometry and lon Processes 167/168 (1997) 637-647
 

Summary:  solvation shell in agreement with previous thermodynamic data [1] and ab initio calculations [30... spectroscopy. Vibrational assignments are based on ab initio calculations by taking into account complexation... of the tetrahedral monomer. © 1997 Elsevier Science B.V. © 1997 Elsevier ...

  

Source: Nizkorodov, Sergey - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
97 Towards ab initio structure and response calculations across the nuclear chart 1
 

Summary:  to study nuclei between closed shells. The above scheme offers the prospect of ab initio calculations... Towards ab initio structure and response calculations across the nuclear chart 1 P Papakonstantinou... , such as Second RPA, QRPA, Shell Model, ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
98 Importance Truncated No-Core Shell Model Institut fur Kernphysik, TU Darmstadt, Schlossgartenstr. 9, 64289 Darmstadt, Germany
 

Summary:  Importance Truncated No-Core Shell Model R. Roth Institut f¨ur Kernphysik, TU Darmstadt... , Schlossgartenstr. 9, 64289 Darmstadt, Germany One of the most universal tools for the ab initio so- lution... of the nuclear many-body problem is the No-Core Shell Model ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
99 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces
 

Summary:  Chapter 6 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces In this chapter, first principle... of first principles calculations was carried 1 3,4 5 5 6 7 #12;Ab-initio HRTEM simulation of {111} Ag... and are therefore not suitable for the present comparison with Ab-initio HRTEM simulations. 3 4 3 11 12 13,14 15 4 3

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
100 J. Phys. Chem. 1981, 85, 1662-1666 -CHO t CHO
 

Summary:  distance^;'^ (c) models for the (110) surfaceof GaAs, GaP,U s , and Alp.% Comparisonswith ab initio... . Analysis of Core Potential Renormalization. Consider the overlap of the ab initio valence orbitals on two... while including relativistic effects. In the process of smoothingthe ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science


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