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Sample search results for: ab initio ci

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1 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

 
2 VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces
 

Summary:  VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

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

Summary:  the Si-F interactions if the well depths were adjusted to fit the ab initio CI predictions, WWC refit... -body (H-Ni) parameters of the London-Eyring-Polanyi-Sato (LEPS) PES of Lee & DePristo (44) to ab initio CI... ) parameters to available ab ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ...

  

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

 

Collection: Chemistry

 
5 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... to be acces­ sible experimentally. A new set of 23 703 ab initio energies was computed, for He­H 2 geometries... He­H 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

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

 

Collection: Physics

 
6 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... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

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

 

Collection: Physics

 
7 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

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

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

  

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

 

Collection: Physics

 
9 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

 
10 246 List Of Abbreviations List Of Abbreviations
 

Summary:  246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... ' orbitals, extended with some orbitals with mainly O -2p character GFT Group-Function Theory ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
11 Gilles Zerah Large scale parallel ab initio electronic structure
 

Summary:  Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ...

  

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

 

Collection: Mathematics

 
12 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

 
13 Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F.
 

Summary:  Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

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

Summary:  Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ...

  

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

 

Collection: Materials Science

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

Summary:  The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ...

  

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

 

Collection: Chemistry ; Geosciences

 
17 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

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

Summary:  /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... force ab initio calcula- tions using ...

  

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

 

Collection: Chemistry

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

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

  

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

 

Collection: Chemistry

 
20 Automating first-principles phase diagram calculations
 

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

  

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

 

Collection: Materials Science


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

Summary:  from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
22 Rustam Z. Khaliullin University of Zrich
 

Summary:  using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ab initio ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
23 Protein Structure Analysis Iosif Vaisman
 

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

  

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

 

Collection: Biotechnology

 
24 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

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

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

  

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

 

Collection: Engineering

 
26 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

 
27 List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands.
 

Summary:  .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ...

  

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

 

Collection: Chemistry

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

Summary:  -called ab initio methods. Rather, either #12;experimental data or results of ab initio calculations are used... as in the manner experimental data or ab initio computational results are used to specify V. If experimental data... 's electronic correlations) to ...

  

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

 

Collection: Chemistry

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

Summary:  : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
30 JOURNAL DE PHYSIQUE Colloque C1, Suppl6ment aU n03, Tome 49, Mars 1988
 

Summary:  . The identifications are based on interpolation of previous experimental results, ab initio energy level computations... identified. Ab initio energy level computations using the relativistic parametric potential code RELAC... the ab initio calculations, interpolated ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
31 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method ­ p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ...

  

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

 

Collection: Biotechnology

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

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
34 Enginnering Computation Validation Connection Designing ab initio calculations
 

Summary:  Connection Ab initio approaches (r1, r2, .., rN, t) - G(r1, t1, r2, t2) - (r, t) CI, QMC #12;Enginnering... Computation Validation Connection Ab initio approaches (r1, r2, .., rN, t) - G(r1, t1, r2, t2) - (r, t) CI... Computation Validation Connection ...

  

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

 

Collection: Materials Science

 
35 Emission Spectroscopy of Dissociative Allyl Iodide and Allyl Alcohol Excited at 199.7 nm B. F. Parsons, D. E. Szpunar, and L. J. Butler*
 

Summary:  with the CI weighting coefficient. Our ab initio calculations on allyl iodide show the excited state accessed... at 199.7 nm. Ab initio calculations at the configuration interaction with single excitation (CIS) level... of the molecule in the Franck-Condon region of the excited state. ...

  

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

 

Collection: Chemistry

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

Summary:  .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... behaviour at core pressures, and ab initio estimates of the high ...

  

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

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

Summary:  ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... computed ab initio. Be- cause ab initio calculation of potential surfaces are gen- erally expensive... and that rules based on these models may be misleading ...

  

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

 

Collection: Chemistry

 
38 920 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

 
39 ATTENTION CE DOCUMENT COMPORTE 3 PAGES Campagne d'emplois Enseignant-Chercheur 2011
 

Summary:  propriétés structurales et des observables spectroscopiques par méthodes ab initio moléculaire et périodique... -structured materials: molecular and periodic ab initio structural predictions and relation spectroscopic properties... or conduction properties. The candidate should be familiar with the main ...

  

Source: Mesbah, Mounir - Laboratoire de Statistique Théorique et Appliquée, Université Pierre-et-Marie-Curie, Paris 6

 

Collection: Mathematics

 
40 Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers
 

Summary:  Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers YE MEI,1 EMILIA L. WU,2 K. L. HAN... , and dipole moment are compared with those from the standard full system ab initio calculations. The result... in practical ab initio calculation of proteins. Our ...

  

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

 

Collection: Chemistry


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41 Oak Ridge National Laboratory David E. Bernholdt,
 

Summary:  (OCE): Generating Many-Body equations #12;Methods in ab initio quantum chemistry: sums of tensor... Contraction Engine Computer Aided Implementation of Many-Body Methods: The Tensor Contraction Engine #12;ab... initio Quantum Chemistryab initio Quantum Chemistry Array of new ...

  

Source: Baumgartner, Gerald - Department of Computer Science, Louisiana State University; Ramanujam, J. "Ram" - Department of Electrical and Computer Engineering, Louisiana State University

 

Collection: Computer Technologies and Information Sciences

 
42 Ab Initio Determination of Americium Ionization Potentials Jeffrey L. Tilson
 

Summary:  in all our CI calculations. Nonetheless, the resulting two ab initio values are within 0.17 eV of each... Ab Initio Determination of Americium Ionization Potentials Jeffrey L. Tilson Mathematics... The first three ionization potentials of americium are calculated using ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
43 Halide adsorption on single-crystal silver substrates: dynamic
 

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

  

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

 

Collection: Physics

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

Summary:  Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum

  

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

 

Collection: Computer Technologies and Information Sciences

 
45 University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM
 

Summary:  Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
46 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

Summary:  , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of ...

  

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

 

Collection: Chemistry

 
47 CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear
 

Summary:  . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ...

  

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

 

Collection: Physics ; Geosciences

 
48 JOURNAL DE PHYSIQUE IV ColloqueC7,supplCment au Journal de Physique In, Vol. 1,dhembre 1991
 

Summary:  transform spectra are reviewed, and spectroscopicconstants arecomparedwith ab initio predictions... became possible for light molecules such as Li2, and high quality ab initio potential energy curves have... caused by predissociation of b 31T, by a 3 ~ : and our measurements are in good agreement with ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ...

  

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

 

Collection: Physics

 
50 Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2
 

Summary:  or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... between the ab initio energies and the fitted energies to below 0.0019 eV2 . III. COMPUTATIONAL METHOD A... . Ab initio calculations Structural and ...

  

Source: Wilson, Mark R. - Department of Chemistry, University of Durham

 

Collection: Chemistry

 
51 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

Summary:  Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab initio analysis,11,12 the observed variety of Pt nanoshapes... common shapes as well as the tetrahexahedron crys- tals are not addressed by ab ...

  

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

 

Collection: Materials Science

 
52 J. Am. Chem. SOC.1982, 104, 2719-2724 2719 reaction is afraction of the energy gap at the reactant end, and
 

Summary:  eooc 0 ref A. HOOH exptl 1.463 0.967 ab initio correlated (GVB + CI) 1.464 0.967 correlated (RS-MP2) 1... A. HOO exptl 1.335 0.977 104.1 14 ab initio correlated GVB + CI 1.342 0.972 104.2 this work ab... 9 INDO 1.19 1.05 110.7 8 B. CH,OO exptl ...

  

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

 

Collection: Materials Science

 
53 Dynamics of the O( ) + HCl reaction on the
 

Summary:  correction (MR-CI+Q) using the Dunning cc-pVTZ one-electron basis sets. The ab initio energies thus obtained... ab initio data at the MR- CI+Q level of theory. As can be seen from Figures 1, this potential energy... Dynamics of the O( ) + HCl reaction on the ...

  

Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University

 

Collection: Chemistry

 
54 J. Phys. Chem. 1990, 94, 3995-4000 Ab Initio Study of Stretch-Bend Coupling in HOOH
 

Summary:  J. Phys. Chem. 1990, 94, 3995-4000 Ab Initio Study of Stretch-Bend Coupling in HOOH 3995 Coral... University, Ithaca, New York 14853 (Received: September 25, 1989) Ab initio calculations are used... are obtained by fitting the ab initio data and are found to be ...

  

Source: Ezra, Gregory S.- Department of Chemistry and Chemical Biology, Cornell University

 

Collection: Chemistry

 
55 Physics of the Earth and Planetary Interiors 152 (2005) 6777 The axial ratio of hcp iron at the conditions of the
 

Summary:  form 1 June 2005; accepted 3 June 2005 Abstract We present ab initio calculations of the high... from ab initio molecular dynamics simulations of hcp iron at the conditions of the inner core. We find... Keywords: Ab initio; Anisotropy; Core; Elasticity 1. ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 and Dario Alfe`1,2 1... , with thermal averages calculated using ab initio molecular dynamics. The resulting melting curve is in good... - ture of 955 K. The first fully ab initio determination of ...

  

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

 

Collection: Chemistry ; Geosciences ; Physics

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

Summary:  is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... is to discuss those ab initio type of calculations of the correlation contributions to cohesion. From them... are required for ab initio calculations of cohesive energies. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  the ab initio molecular dynamics relaxes ions and electrons simultaneously, the calculations become too... different from the ab initio results [12]. Consequently the experimental results on clusters cannot... ,asfollow. Comparing the bond angle distribution of silicon clusters obtained from SW-potential and ...

  

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

 

Collection: Materials Science ; Physics

 
59 Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio
 

Summary:  Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio Potential Energy... CO(X 1g + ) + H(2S) reaction has been investigated by ab initio electronic structure calculations... . In addition, because ab initio calculations provide accurate ...

  

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

 

Collection: Chemistry

 
60 ELSEVIER ChemicalPhysics 219 (1997) 161-172 Inclusion of ion-pair states in the diatomics-in-molecules
 

Summary:  obtained with ab initio potentials. Re values are given in A, and De in cm- He-CI z Ar-CI 2 L T L T Scheme... favorably with the most accurate ab initio surfaces and experiments. Analytical forms are given... level ab initio ...

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry


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

Summary:  is described, and small corrections to the MRD-CI ab initio H 4 energies are discussed. The conical... with ab initio energies. APPENDIX A: MODIFIED SCHAEFER/K  OHLER FORMULA The Schaefer and Kohler 1... (and lower weight in the #12;t). Our ab ...

  

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

 

Collection: Physics

 
62 836 J. Am. Chem. Soc. 1985, 107, 836-844 Theoretical Study of the Ground and Excited Singlet States
 

Summary:  This interpretation is in agreement with the ab initioCI calculation of Bendazzoliet al.," who find a planar S1state... with previousPPP-CI calculationsz0but in disagreement with ab initio results." A detailed examination... in the previous PPP-CI calculations'*), ...

  

Source: Hemley, Russell J. - Geophysical Laboratory, Carnegie Institution for Science

 

Collection: Geosciences

 
63 10e Colloque National en Calcul des Structures 9-13 Mai 2011, Presqu'le de Giens (Var)
 

Summary:  with a computational procedure based on ab initio calculations to extract elastic coefficients of general anisotropic... the problem numerically. Secondly, a new technique based on ab initio computations is detailed to determine... ) FIGURE 1 ­ (a) Local basis and FEM model of nanowire with hexagonal ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
64 MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223 227 Ab initio molecular treatment of electron capture processes in the
 

Summary:  MOLECULAR PHYSICS, 1997, VOL. 91, NO. 2, 223± 227 Ab initio molecular treatment of electron capture... -69622 Villeurbanne Cedex, France (Received 8 October 1996; revised version accepted 11 December 1996) Ab initio... of S and P states have been determined by means of MCSCF+ CI ...

  

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

 

Collection: Chemistry

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

Summary:  . 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 ab initio orbitals, we necessarily... -valence interactions. As a result, the ydobtained by using ab ...

  

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

 

Collection: Materials Science

 
66 J. Phys.: Condens. Matter 9 (1997) 43454364. Printed in the UK PII: S0953-8984(97)81908-X Tight-binding molecular dynamics simulations of
 

Summary:  method (MRD-CI), and extensively by Balasubramanian [59­65] using relativistic ab initio complete... of the alloy system is calculated using a newly developed tight-binding parametrization of ab initio band... - local binding in the lattice is compensated by pairwise repulsion to ...

  

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

 

Collection: Materials Science

 
67 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

Summary:  , MNDO, AM1, PM3) and ab initio (about twenty DFT, RHF and B3LYP basis sets). Bond length matrix mxn (m... from crystal structure was optimized using various methods. In general, ab initio bond lengths... similar basis sets of ab initio and also methods of the same ...

  

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

 

Collection: Chemistry

 
68 A New Semiempirical Approach to Study Ground and Excited States of Metal Complexes in Biological Systems
 

Summary:  of carbon monoxide. We test our method against high level ab initio calculations for a simple model system... ) interaction which, for the most part, is of the order of the error one performs in ab initio calculations... and are otherwise forbidden. Ab initio ...

  

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

 

Collection: Physics ; Chemistry

 
69 Accuracy of Side-Chain Prediction Upon Near-Native Protein Backbones Generated by Ab Initio
 

Summary:  Accuracy of Side-Chain Prediction Upon Near-Native Protein Backbones Generated by Ab Initio Folding... The ab initio folding problem can be divided into two sequential tasks of approximately equal... backbones on side-chain prediction for folds generated ab initio, ...

  

Source: California at Davis, University of - Computer Science Department, Computer Science Theory Laboratory; Huang, Enoch S. - Bioinformatics Program, Boston University; Levitt, Michael - Department of Structural Biology, Stanford University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biology and Medicine ; Biotechnology ; Computer Technologies and Information Sciences

 
70 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

 
71 Many physical properties of a molecule can be calculated as expectation values of a corresponding quantum mechanical operator. The evaluation of other properties can be
 

Summary:  . For some ab initio methods, these difficulties are less severe than for others. For example, to compute... . These algorithms form essential components of most modern ab initio, semi-empirical, and empirical computational... chemistry software packages. #12;II. Ab ...

  

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

 

Collection: Chemistry

 
72 Ab initio study of P,T-parity violation effects in polar heavy-atom molecules
 

Summary:  Ab initio study of P,T-parity violation effects in polar heavy-atom molecules Anatoly V. Titov... ab initio nonrelativistic calculations of PNC effects in TlF followed by the relativistic scaling... an EDM ·Computational methods ·GRECP, NOCR, PT2CI, FS-RCC, SODCI ·Calculations of YbF, ...

  

Source: Titov, Anatoly - Laboratory of Molecular Beams, Petersburg Nuclear Physics Institute

 

Collection: Physics

 
73 Coupling between dipole-bound and valence states: the nitromethane anion
 

Summary:  as half the smallest splitting. High level ab initio calculations are performed to compute the two states... , an adiabatic picture has been adopted, and ab initio calculations have only been performed for the lowest... element from our ab initio data using a ...

  

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

 

Collection: Chemistry

 
74 Spectroscopic observations, spin-orbit functions, and coupled-channel deperturbation analysis of data on the A 1
 

Summary:  by 64 and others. Using ab initio spin-orbit functions cal- culated by the ECP-CPP-CI approach defined... -orbit functions are obtained and com- pared with ab initio calculations by all electrons and effective core... between empirically extracted and ab ...

  

Source: Huennekens, John - Department of Physics, Lehigh University

 

Collection: Chemistry ; Physics

 
75 Molecular Caps for Full Quantum Mechanical Computation of PeptideWater Interaction Energy
 

Summary:  in biological molecules like proteins or polypeptides, standard ab initio meth- ods1­3 that include entire... that the MFCC approach is capable of giving excellent ab initio energies com- pared to the full system ab initio... quantum mechanical fashion using varies ...

  

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

 

Collection: Chemistry

 
76 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871­879, 2000 Key words: ab initio; free ...

  

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

 

Collection: Physics ; Geosciences

 
77 CME 599 / MSE 620 Fall 2006 Overview of Quantum Chemistry
 

Summary:  = +- = == == 2 - h 14 Ab-initio Methods (1) 8 Methods based on direct determination of electron wave fcns. are ab... e r eZ m core 1 1 0 2 1 1 0 2 2 442 44444 344444 21 h H 2 -H 15 Ab-initio Methods (2) 8 HF method... ii c 1µ µµ = = occ i ii ccP 1 2 µµ 16 Ab-initio Methods (3) 8 HF method ...

  

Source: Rankin, Stephen E. - Department of Chemical and Materials Engineering, University of Kentucky

 

Collection: Mathematics

 
78 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

 
79 An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 h H + C2H4
 

Summary:  An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 h H + C2... Different levels of ab initio theory are used to calculate geometries, vibrational frequencies, and energies... with experiment. The ab initio normal modes for the ...

  

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

 

Collection: Chemistry

 
80 Introduction Over the last 40 years, ab initio methods
 

Summary:  Introduction Over the last 40 years, ab initio methods have become ubiquitous tools in chem- istry... , physics, and materials science. Ab initio methods, which accurately solve the fundamental quantum... ab initio approaches now exist for many properties (e.g., ...

  

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

 

Collection: Materials Science


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81 Mass Spsctromatry andlo"Prc"Xs.ses
 

Summary:  Processes 149/150 (1995) 167-177 Combined infrared and ab initio study of the H2-HNl complex* E.J. Bieske... spectroscopic and ab initio studies of the Hz-HN: proton-bound complex are presented. Infrared spectra of mass... is obscured by lifetime broadening. The ab ...

  

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

 

Collection: Chemistry

 
82 Thermodynamics of hexagonal-close-packed iron under Earth's core conditions D. Alfe`,1,2
 

Summary:  of hexagonal-close-packed iron are calculated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ab initio calculations are based on density-functional theory... .045123 PACS number s : 71.15. m, 64.10. h, 62.50. p I. INTRODUCTION ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
83 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... (blue-shift) is reproduced using a few water molecules (ab initio or SPC) to solvate the formaldehyde... . The physical origin of this blue-shift has been investigated pre- viously within an ...

  

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

 

Collection: Chemistry ; Biotechnology

 
84 Ab initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys S. Khmelevskyi,1 A. V. Ruban,2 Y. Kakehashi,3 P. Mohn,1 and B. Johansson2
 

Summary:  Ab initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys S. Khmelevskyi,1 A. V... local atomic moments. The application of the ab initio DLM for- malism to the Invar problem can... anomaly in the ordered alloys with respect to the disordered case. It is also shown that ab ...

  

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

 

Collection: Physics ; Materials Science

 
85 Parabolic laws of the surrounded-atom model from ab initio calculations on clusters
 

Summary:  de calculs ab initio MO-CI sur des petits agrégats, nous montrons que ces lois paraboliques ont un... 121 Parabolic laws of the surrounded-atom model from ab initio calculations on clusters A... alloys, via parabolic laws which are functions of the local concentration. In this paper, ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
86 Table des mati`eres Introduction 5
 

Summary:  structures par dynamique mol´eculaire ab initio 83 4.1 D´etails des simulations... . . . . . . . . . . . . . . . . . . . . . . . . . . 124 5.3 Affinement par DM ab initio de la structure d'une surface . . . . . . . . . . . 127 5.3.1 Pr... ab initio . . . . . . . . ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
87 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

 
88 Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n (n ~ 5)
 

Summary:  2014 Accurate ab initio CI calculations on Mg+2 and Mg++2 have been performed. The second appears... /or severe CI truncations. The superio- rity of our model over ab initio SCF calculations appeared clearly... 1335 Singly and doubly charged clusters of (S2) metals. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
89 for the analogous molecular reaction, eq 3. Acknowledgmentis made to the donors of the Petroleum Re-
 

Summary:  the results of ab initio theoretical studies to examine the thermochemistry and mechanism for epoxidation... and metathesis of olefins by Cr and Mo complexes. As described below, the theoretical calculations are ab initio... extensive ab initio calculations and ...

  

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

 

Collection: Materials Science

 
90 Investigating the C-Cl Antibonding Character in the * Excited State of Vinyl, Allyl, and Propargyl Chloride: Emission Spectra and ab Initio Calculations
 

Summary:  Chloride: Emission Spectra and ab Initio Calculations P. W. Browning, D. C. Kitchen, M. F. Arendt, and L. J... also present ab initio calculations at the configuration interaction level for these three molecules... coordinate. Ab initio calculations on vinyl chloride ...

  

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

 

Collection: Chemistry

 
91 J. Am. Chem. SOC.1995,117, 5341-5346 5341 Charge Distribution and Optical Transitions of Tetraalkyl
 

Summary:  initio calculations. CI effects on ab initio calculations are dominated by what Sinanoglu calls dynamic... by ab initio calculations at the RHF/6-31G* (abbrevi- ated RHF) and MP2/6-31G*(abbreviated MP2) levels... poor, with the N-N bond length overestimated by 0.037 ...

  

Source: 

 

Collection: Chemistry

 
92 Ca+HF: The anatomy of a chemical insertion reaction R. L. Jaffe
 

Summary:  eta/.: Ca+HF ab initio dynamics TABLE II. Reference configurations for CI calculations. lOa" 11 a'b 12... three distinct elements: (a) generation ofan accurate ab initio potential energy surface for the ground... calculations for Ca + HF collisions using the fitted ...

  

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

 

Collection: Chemistry

 
93 SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO
 

Summary:  SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO NUMERICAL LOCAL ORBITALS METHOD A.V. POSTNIKOVa... . The electronic structure of ideal bulk SnO2 is well studied by ab initio calculations (Peltzer y Blanc´a, Svane... , structure relaxation and ­ in perspective ­ dynamic properties of tin dioxide on an ...

  

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

 

Collection: Physics

 
94 Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCNHNC system
 

Summary:  Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN... January 2001; accepted 15 May 2001 Ab initio semiglobal potential energy and dipole moment hypersurfaces... simultaneously fits 1527 points from earlier ab initio, ...

  

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

 

Collection: Physics

 
95 Potential energy surfaces for the 3 A electronic states of the
 

Summary:  @latech.edu b E-mail: kipeters@wsu.edu #12;2 ABSTRACT We report ab initio calculations at the MRCI+Q/CBS level... O-H-Cl geometry. Details of the ab initio calculations, the fitting procedure, and characterization... respect or the other (see below). The 3 A PES reported here is based on more extensive ...

  

Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University

 

Collection: Chemistry

 
96 J. Am. Chem. SOC.1983, 105, 719-123 719 corded on a Cary 17 spectrophotometer and fluorescence spectra on a
 

Summary:  set and CI involving up to 13672 configurations. Thus, all the ab initio calculations predict... -35-4; BDT, 70332-88-6; BTH, 7213-64-1; BDTN, 73834-11-4; nitrogen, 7727-37-9. Theoretical ab Initio Study... investigated by ab initio computations ...

  

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

 

Collection: Chemistry

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

Summary:  , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ...

  

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

 

Collection: Physics

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

Summary:  . 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., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ...

  

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

 

Collection: Materials Science ; Chemistry

 
99 Reproduced with permission of the copyright owner. Further reproduction prohibited without permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER
 

Summary:  permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER Hongyi Zhou; Jeffrey Skolnick

  

Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Chemistry ; Biology and Medicine

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

Summary:  . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular

  

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

 

Collection: Chemistry


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