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Sample search results for: ab initio coupled-cluster

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1 50 YEARS OF COUPLED CLUSTER THEORY All talks in room C-520 except July 2 after 2 PM
 

Summary:  -mass nuclei: Ab initio studies using coupled cluster and hybrid approaches 1:00 -2:30 Lunch 5 Dean 2:30 - 3... 50 YEARS OF COUPLED CLUSTER THEORY All talks in room C-520 except July 2 after 2 PM Date Name Time... Jeziorski 11:15 ­ 11:30 Introduction: Paldus 3 Paldus ...

  

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

 

Collection: Physics

 
2 Ohio University Department of Mathematics1
 

Summary:  what I have read and understood from the paper. 11 October - 15 October 2010: Report on Coupled Cluster... Methods My aim this week was to read and understand Coupled - Cluster Methods. I read the paper entitled... " The Yearn to be Hermitian" by J. Bartlett etl. I read that the Coupled ...

  

Source: Mohlenkamp, Martin J. - Department of Mathematics, Ohio University

 

Collection: Mathematics

 
3 Presented by Building Nuclei from the Ground Up
 

Summary:  (6-D tensor) weakly bound and unbound nuclei. Coupled-cluster theory: Ab initio in medium mass nuclei... Presented by Building Nuclei from the Ground Up: Nuclear Coupled-cluster Theory David J. Dean Oak... Ridge National Laboratory Nuclear Coupled-cluster Collaboration: T. Papenbrock, K. ...

  

Source: Oak Ridge National Laboratory Fossil Energy Program

 

Collection: Fossil Fuels

 
4 Highly accurate ab initio computation of thermochemical data
 

Summary:  Chapter 1 Highly accurate ab initio computation of thermochemical data Trygve Helgaker1, Wim... measurements of heats of formation. In this chapter, we examine the ab initio calculation of atomization... INITIO COMPUTATIONS An important characteristic of ab ...

  

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

 

Collection: Physics ; Chemistry

 
5 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... : Comparison with coupled cluster including triples methods for BF, NO+ , CN+ , C2, BeO, NH3, CH2, H2O, BH, HF... In ,n-Dehydrotoluene And Related Biradicals: An Ab ...

  

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

 

Collection: Physics

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

Summary:  initio coupled cluster theory calculations, with single, double and noniterative triple excitations CCSD... and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems ...

  

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

 

Collection: Physics ; Chemistry

 
7 University of Washington Department of Physics Apr 13th-17th
 

Summary:  , PAT "Ab-initio coupled-cluster theory for nuclei" Particle Astrophysics Seminar Kevin Wierman, UW

  

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

 

Collection: Physics

 
8 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... accurate treatment of triple excitations within the coupled ...

  

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

 

Collection: Physics ; Chemistry

 
9 Oak Ridge National Laboratory David E. Bernholdt,
 

Summary:  (OCE): Generating Many-Body equations #12;Methods in ab initio quantum chemistry: sums of tensor... space. Hierarchy of methods: Local PT Local Coupled Cluster Use PT results to select amplitudes... Contraction Engine Computer Aided Implementation of Many-Body Methods: The Tensor Contraction Engine ...

  

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

 
10 C3.3 (W. Klopper) [C3.3:1] H. Fliegl, C. Httig, and W. Klopper, Coupled-cluster response theory with linear-
 

Summary:  C3.3 (W. Klopper) [C3.3:1] H. Fliegl, C. Hättig, and W. Klopper, Coupled-cluster response theory... . Klopper, Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD... for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory, J. Chem. Phys. 125

  

Source: Busch, Kurt - Department of Physics, Univ. Karlsruhe

 

Collection: Physics ; Materials Science

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

Summary:  ­Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... augmented by bond functions. The ...

  

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

 

Collection: Physics ; Chemistry

 
12 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

 
13 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

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

Summary:  curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ...

  

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

 

Collection: Chemistry

 
15 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... of the spin-rotational Hamiltonian for 171YbF. #12;The PT2/CI method (cont.) #12;The ...

  

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

 

Collection: Physics

 
16 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

 
17 This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
 

Summary:  chemistry calculations (specifically Moller-Plesset and Coupled Cluster methods in Gaussian 98) to show... - gies shown are for the highest level of correlation CCSD(T) ­ Coupled Cluster with full Single and full... -bonding strengths that often do not agree with ab ...

  

Source: Lucia, Angelo - Department of Chemical Engineering, University of Rhode Island

 

Collection: Engineering ; Chemistry

 
18 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

 
19 REGULAR ARTICLE Quantitative vibronic coupling calculations
 

Summary:  -Hermitian nature of coupled-cluster theory, coupling constants ki AB and ki BA are not equal. In this work... ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... a faithful repre- sentation of the ab ...

  

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

 

Collection: Chemistry

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

Summary:  Vol. 42 (2011) ACTA PHYSICA POLONICA B No 3­4 AB INITIO NUCLEAR THEORY -- PROGRESS AND PROSPECTS... of these ab initio no core methods are their flexibility for choosing (1) the Hamiltonian; (2) the method... of these approaches. #12;Ab Initio Nuclear Theory -- ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

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: homology modeling fold recogniion ...

  

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

 

Collection: Biotechnology

 
22 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

 
23 COMMUNICATIONS Accurate ab initio total atomization energies of the Cn clusters (n 210)
 

Summary:  of the carbon clusters Cn n 2­10 have been calculated ab initio using augmented coupled-cluster methods... calculated ab initio using augmented coupled-cluster methods and basis sets of spdf and spdfg quality... COMMUNICATIONS Accurate ab ...

  

Source: Martin, Jan M.L. - Department of Organic Chemistry, Weizmann Institute of Science

 

Collection: Chemistry

 
24 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

 
25 Publications, Trygve Helgaker 1. T. U. Helgaker,
 

Summary:  electron diffraction. Normal coordinate analysis and ab initio molecular orbital calculations... , T. Helgaker, and P. R. Taylor, Gaussian basis sets for high-quality ab initio calculations, J. Phys... and B. Klewe, Effect of the crystalline environment on molecular geometries--an ab ...

  

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

 

Collection: Physics ; Chemistry

 
26 An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers
 

Summary:  An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers... ; accepted 30 September 1994 A very accurate ab initio quartic force field for CH4 and its isotopomers... is presented. The quartic force field was determined with the singles and doubles ...

  

Source: Martin, Jan M.L. - Department of Organic Chemistry, Weizmann Institute of Science

 

Collection: Chemistry

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

Summary:  Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ...

  

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

 

Collection: Physics ; Chemistry

 
28 Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory
 

Summary:  calculated by coupled cluster quadratic response theory. The hierarchy of coupled cluster models CCS, CC2... . In addition, we present a detailed comparison of the coupled cluster results with those obtained from Hartree... .1063/1.2163874 INTRODUCTION In the ...

  

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

 

Collection: Physics ; Chemistry

 
29 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

 
30 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

 
31 Sternheimer shieldings and EFG polarizabilities: a density-functional theory study
 

Summary:  with other approaches such as coupled-cluster and multiconfigurational self- consistent field... density functionals with those yielded by accurate ab initio methods demon- strated that the performance... of the EFG and its (hyper)polariz- abilities with high-level ab initio methods such ...

  

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

 

Collection: Physics ; Chemistry

 
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 Int. J. Mol. Sci. 2003, 4, 143-157 International Journal of
 

Summary:  have been calculated using density-functional theory (DFT), coupled-cluster singles- and-doubles (CCSD... of DFT against high-level ab initio methods and experimental data. For each molecule, the Karplus curve... has been evaluated at the three computational levels. The comparisons with ab ...

  

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

 

Collection: Physics ; Chemistry

 
35 VOLUME 85, NUMBER 15 P H Y S I C A L R E V I E W L E T T E R S 9 OCTOBER 2000 n n 5 1 5 Clusters: Multipole-Bound Anions and Photodetachment Spectroscopy
 

Summary:  energy decreases from n 1 to 4, and then increases from 4 to 5. Ab initio calculations suggest... these observations. Perhaps the most convincing evidence for a quadrupole-bound anion came from ab initio calcula... . A decomposition of ab initio calculated electron ...

  

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

 

Collection: Chemistry

 
36 Molecular simulation of the vaporliquid coexistence of mercury Gabriele Raabe
 

Summary:  potentials, ab initio two-body potentials, and an effective multibody intermolecular potential. Comparison... by combining an accurate two-body ab initio potential with the addition of an empirically determined multibody... accurate empirical two-body potentials9,11 or ab ...

  

Source: Swinburne University of Technology, Centre for Molecular Simulation

 

Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry

 
37 Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr
 

Summary:  electronic states of the HeBr molecule have been calculated by the ab initio coupled cluster approach... Br2(B) systems derived from ab initio data for different basis sets are examined. It is shown... in the computa- tional resources available for ...

  

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

 

Collection: Physics ; Chemistry

 
38 Real versus artifactual symmetry-breaking effects in HartreeFock, density-functional, and coupled-cluster methods
 

Summary:  initio methods, including configuration interaction,21 coupled cluster,22­24 quadratic configuration... Real versus artifactual symmetry-breaking effects in Hartree­Fock, density-functional, and coupled-cluster... the relative abilities of Hartree­Fock, density-functional theory DFT , and ...

  

Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech

 

Collection: Chemistry

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

Summary:  Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko Department... of Tm atoms in cold helium gas is investigated using ab initio interaction potentials between Tm 2 F... , this is one of only two comparisons of ab initio quantum ...

  

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

 

Collection: Physics ; Chemistry

 
40 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


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41 Symposium on Chemical Physics at the University of Waterloo
 

Summary:  Room 1351 Chair : Robert Le Roy 10:45 ­ 11:45 Rodney Bartlett (University of Florida) Coupled-Cluster... Theory for Large Molecules: The Natural Linear Scaled Coupled-Cluster Method 11:45 ­ 12:00 Scott Hopkins... and Chiral Recognition Using Spectroscopic and Ab Initio Method 2:15 ­ 2:30 C. Linton,a T. ...

  

Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo

 

Collection: Chemistry

 
42 Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane
 

Summary:  Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations... using B3LYP and MP2 ab initio methods, employing a range of commonly used basis sets... -workers performed ab initio electronic structure calculations on DME [22] and ...

  

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

 

Collection: Chemistry

 
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 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... investigated using the coupled cluster approach with single, double, and noniterative triple excitations CCSD... initio and previously available empirical potentials. The performance of ...

  

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

 

Collection: Physics ; Chemistry

 
47 Eur. Phys. J. D 35, 207216 (2005) DOI: 10.1140/epjd/e2005-00078-8 THE EUROPEAN
 

Summary:  state of HCCCN- are studied separately using high level ab initio methods. Predictions for the geometry... a diabatic model potential to the ab initio data. In particular, the two-dimensional cuts allow us to examine... ­16] the coupling estimates have been inferred from ab ...

  

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

 

Collection: Chemistry

 
48 THE ASTROPHYSICAL JOURNAL, 510:784788, 1999 January 10 1999. The American Astronomical Society. All rights reserved. Printed in U.S.A.(
 

Summary:  HD C 3 D/C 3 H gated by ab initio calculations. In cold molecular clouds, the computed reaction... -less neutral-neutral reactions. Recent crossed molecular beam experiments combined with ab initio calculations... perform high-level ab initio calcu- lations on the ...

  

Source: Kaiser, Ralf I. - Department of Chemistry, University of Hawai'i at Manoa

 

Collection: Physics ; Chemistry

 
49 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

 
50 Theoretical method for full ab initio calculation of DNARNAligand interaction energy
 

Summary:  Theoretical method for full ab initio calculation of DNAÕRNA­ligand interaction energy Xi H. Chen... from the full system ab initio calculations. The current study extends the application of the MFCC... method to ab initio calculations for DNA­ or RNA­ligand ...

  

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

 

Collection: Chemistry

 
51 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

 
52 Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster
 

Summary:  optimized orbital coupled-cluster doubles model Anna I. Krylov,a) C. David Sherrill, Edward F. C. Byrd... hierarchy of feasible approximations to the nondynamical correlation energy based on coupled-cluster theory... of Physics. S0021-9606 98 30148-8 I. INTRODUCTION Recent advances in computer hardware and in ab ...

  

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

 

Collection: Chemistry

 
53 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

 
54 Structure of the CCCN and CCCCH radicals: Isotopic substitution and ab initio theory
 

Summary:  large- scale open-shell coupled cluster calculations. In addition, ab initio calculations... Structure of the CCCN and CCCCH radicals: Isotopic substitution and ab initio theory M. C. Mc... constants to equilibrium constants using vibration­rotation coupling ...

  

Source: Harvard University, Smithsonian Astrophysical Observatory, Astrochemistry Group

 

Collection: Physics

 
55 Electron detachment energies in high-symmetry alkali halide solvated-electron anions
 

Summary:  . Detailed numerical ab initio results for twelve species (MX)n M Li,Na; X F,Cl,Br; n 2,3) are used... the model's predicted VDEs and the ab initio calculated electron binding energies is less than 4... .e., and of the monomers that constitute such clusters. To examine this hy- pothesis, we needed to undertake ...

  

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

 

Collection: Chemistry

 
56 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... be extracted from the spectra and compared to ab initio calculated interaction potentials of these species... in conjunction with ab initio calculations has been ...

  

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

 

Collection: Chemistry

 
57 Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking
 

Summary:  obtained using the Q-Chem55 and PSI56 packages of ab initio quantum chemis- try programs. Coupled-cluster... Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner... Brueckner orbitals in ab initio electronic structure theory. ...

  

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

 

Collection: Chemistry

 
58 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

 
59 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

 
60 Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
 

Summary:  is a computationally inexpensive alternative to high-level ab initio calculations, it is possible to go beyond... ­12754 12739 10.1021/jp107557p 2010 American Chemical Society Published on Web 11/10/2010 #12;coupled-cluster... . For small systems, highly accurate results can be obtained using reliable ab ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University; Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry


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61 Optical rotation studied by density-functional and coupled-cluster methods
 

Summary:  Optical rotation studied by density-functional and coupled-cluster methods Kenneth Ruud a,*, Trygve... coupled-cluster singles-and-doubles results of optical rotation. The B3LYP functional gives reliable... (MCSCF) [7] levels for many years, the first ab initio calculations of optical rotation appeared only

  

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

 

Collection: Physics ; Chemistry

 
62 Calculations of two-photon absorption cross sections by means of density-functional theory
 

Summary:  compare favorably with those from singles-and-doubles coupled-cluster response calculations. Ó 2003... traditional ab initio methods for many types of species. However, with the recent advances in the theory... section may be obtained as implemented for ab initio calculations ­ that ...

  

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

 

Collection: Physics ; Chemistry

 
63 Roth and Navratil Reply: In the preceding Comment [1] Dean et al. criticize our calculations for the ground-state en-
 

Summary:  the model space according to the total HO excitation energy Nmax , as done in the ab initio NCSM... . These techniques even restore size extensivity in an approximate way. The coupled-cluster method (CCM) used... potential was determined with an uncertainty of several MeV. The same is obtained in the ab ...

  

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

 

Collection: Physics

 
64 Benchmark ab initio study of heavy-and superheavy-element systems A.V. Titov,
 

Summary:  Benchmark ab initio study of heavy- and superheavy-element systems A.V. Titov, N.S. Mosyagin, A... .N. Petrov, and T.A. Isaev The main direction of research of our group is develop- ment of ab initio methods... in relativis- tic coupled cluster with single and double ...

  

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

 

Collection: Physics

 
65 Ab Initio Molecular Dynamics Study of the Reaction between Th+ Jia Zhou and H. Bernhard Schlegel*
 

Summary:  Ab Initio Molecular Dynamics Study of the Reaction between Th+ and H2O Jia Zhou and H. Bernhard... HThO+ + H and ThO+ + H2 was investigated using density functional theory and coupled cluster methods... with experiment. Ab initio classical trajectory calculations were ...

  

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

 

Collection: Chemistry

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

Summary:  Ab Initio Theory of Light-ion Reactions Petr Navr´atil1, Sofia Quaglioni1, and Robert Roth2 1... a theoretical and computational challenge for ab initio approaches. After a brief overview of the field, we... present a new ab initio many- body approach capable of ...

  

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

 

Collection: Physics

 
67 Improvement of the coupled-cluster singles and doubles method via scaling same-and opposite-spin components of the double excitation
 

Summary:  Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite... excitation correlation energy from the coupled-cluster of single and double excitations CCSD method, similar... to the refer- ence Slater determinant. The coupled-cluster with single and double excitations CCSD method1

  

Source: Sherrill, David - School of Chemistry and Biochemistry, Georgia Institute of Technology

 

Collection: Chemistry

 
68 Astronomy & Astrophysics manuscript no. hcoletv6 c ESO 2007 September 17, 2007
 

Summary:  . Aims. To revisit this contradication with new scattering calculations using two new ab initio PESs... community for the past three decades includ- ing early ab initio PES calculations by Botschwinna (1974... ). A later ab initio PES by Bowman, Bittman, and Harding ...

  

Source: Stancil, Phillip C. - Department of Physics and Astronomy, University of Georgia

 

Collection: Physics

 
69 The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective
 

Summary:  The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective Amir... cluster methods. Convergence has been established in both the one-particle basis set and the coupled... coupled cluster methods such as CCSD T Ref. 4 yield ...

  

Source: Martin, Jan M.L. - Department of Organic Chemistry, Weizmann Institute of Science

 

Collection: Chemistry

 
70 Shape resonances and nonadiabatic dynamics in O,,3 Pj...He collisions at cold
 

Summary:  determined by Aquilanti and co-workers 28 and obtained theoretically using the ab initio coupled cluster... beams 28 , in conjunction with large- scale ab initio calculations 16 . Although the overall agree- ment... -workers as scattering or em- pirical potentials, ...

  

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

 

Collection: Physics ; Chemistry

 
71 Spin-Flip Equation-of-Motion Coupled-Cluster Electronic
 

Summary:  Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description... be obtained within computationally tractable (for moderate-size molecules) models. For example, the coupled-cluster... .g., as in Møller-Plesset (MP) theory, or explicitly, e.g., as in coupled-cluster (CC) methods. The corresponding

  

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

 

Collection: Chemistry

 
72 ELECTRONIC STRUCTURE AND SPECTROSCOPY IN THE GAS AND CONDENSED PHASE: METHODOLOGY AND APPLICATIONS.
 

Summary:  dipoles through the two level self-consistent iterative procedure. Here is the ab initio wavefunction, µ... is a set of induced dipoles, F is the force due to the ab initio wavefunction and Fµ is the force due... , bonds lengths calculated by different coupled-cluster meth- ods and ...

  

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

 

Collection: Chemistry

 
73 First-principles, quantum-mechanical simulations of electron solvation by a water cluster John M. Herbert, and Martin Head-Gordon
 

Summary:  -electron clusters, (H2O)n , remains poorly understood. Here, we introduce a hybrid ab initio molecular dynamics... be unfavorable water configurations. ab initio molecular dynamics hydrated electron photoelectron spectroscopy... [second- order Møller-Plesset perturbation theory (MP2)], and here we show that ...

  

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

 

Collection: Chemistry

 
74 Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants
 

Summary:  Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants... for Nonvariational Wave Functions 306 V. The Electronic Hamiltonian for ab Initio Calculations of NMR Parameters 306... -Dependent Orbitals and Orbital Connections 310 VI. The ab ...

  

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

 

Collection: Physics ; Chemistry

 
75 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

 
76 Deformation and Fracture of a SiO2 Nanorod , SIDNEY YIPa,
 

Summary:  it retains the accuracy of ab initio quantum chemistry at the level of coupled-cluster theory, a high... ab initio coupled cluster theory", in preparation. [22] Bartlett, R.J. and Stanton, J.F. (1994), In... and BKS have been tested recently via ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania; Zhu, Ting - School of Mechanical Engineering, Georgia Institute of Technology

 

Collection: Materials Science ; Physics

 
77 Effect of electron correlation and scalar relativistic corrections on the thermochemical and spectroscopic properties of HOF
 

Summary:  for the HOF system and an anharmonic force field for HOF are obtained from ab initio energies at the CCSD... are consistent with other, high level, ab initio evaluations of these properties. Given the ability of large... on a careful analysis of recent experimental data and is supported by the high level ...

  

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

 

Collection: Chemistry

 
78 The lowest 2 A excited state of the water-hydroxyl complex
 

Summary:  coupled cluster, multireference configuration interaction, multireference perturbation theory, and density... to that of the hydroxyl radical monomer is found with the coupled cluster calculations validating previous results... molecule. Early ab initio studies of ...

  

Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech

 

Collection: Chemistry

 
79 Electronic spectra of the C2n1H ,,n24... radicals in the gas phase H. Ding, T. Pino, F. Guthe, and J. P. Maier
 

Summary:  promotion. The assignments are based on ab initio calculations, wavelength dependence of the 00 0 transition... ,22 The energetic stabilities of the C2n 1H isomers radicals have been investigated by ab initio calculations.23... are reported, detected via R2P2CI in a molecular beam. Ab ...

  

Source: Maier, John Paul - Department of Chemistry, Universität Basel

 

Collection: Chemistry

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

Summary:  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 reproduce the ab initio total... on full parametrization of ab initio band structures. ...

  

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

 

Collection: Materials Science


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81 UNEDF: Advanced Scientific Computing Transforms the Low-Energy Nuclear Many-Body Problem
 

Summary:  Enhances Ab Initio Nuclear Structure Calculations Ab initio, or first principles, nuclear structure... resources and transforming to meet the challenges posed by emerging architectures. Ab initio techniques... on Intrepid [2]. Utilizing Jaguar, UNEDF applications ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
82 On the heat of formation of C5 and higher carbon clusters J. M. L. Martin
 

Summary:  ) was reconstructed using ab initio harmonic frequencies for the linear and cyclic ground states, as well as our... there is expected to be no dif- ferent. The purpose of this note then, is to obtain an ab initio value for the heat... is essentially an approximate coupled ...

  

Source: Martin, Jan M.L. - Department of Organic Chemistry, Weizmann Institute of Science

 

Collection: Chemistry

 
83 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

 
84 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

 
85 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

 
86 Rotational spectrum and theoretical structure of the carbene HC4N M. C. McCarthy,a)
 

Summary:  ; accepted 23 July 1999 Following a high-level coupled cluster calculation, the rotational spectrum... calculated ab initio to better than 0.5%. Like the isoelectronic C5H2 carbene of similar structure, HC4N... to a supersonic molecular beam. With high-level ab initio ...

  

Source: Harvard University, Smithsonian Astrophysical Observatory, Astrochemistry Group

 

Collection: Physics

 
87 Rotational spectrum and theoretical structure of the carbene HC4N M. C. McCarthy,a)
 

Summary:  ; accepted 23 July 1999 Following a high-level coupled cluster calculation, the rotational spectrum... calculated ab initio to better than 0.5%. Like the isoelectronic C5H2 carbene of similar structure, HC4N... to a supersonic molecular beam. With high-level ab initio ...

  

Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech

 

Collection: Chemistry

 
88 On the tripletsinglet energy gap of acetylene Hung Thanh Le
 

Summary:  days of ab initio molecular orbital calculations,5­8 theory has already predicted the first triplet... 25 820 cm 1 , a value inconsistent with ab initio MO results. In a following and more extensive... interaction method including all single, double, and triple excitations CISDT and the ...

  

Source: Nguyen, Minh Tho - Department of Chemistry, Katholieke Universiteit Leuven

 

Collection: Chemistry

 
89 fur Mathematik in den Naturwissenschaften
 

Summary:  -10623 Berlin October 8, 2008 Abstract The computational complexity of ab initio electronic structure... and H. Preuss. Energy-adjusted ab initio pseudopotentials for the first row transition elements. J. Chem... . Phys. 86:866-872, 1987. [7] M. Dolg, H. Stoll, H.-J. Flad and H. Preuss. ...

  

Source: Hackbusch, Wolfgang - Max-Planck-Institut für Mathematik in den Naturwissenschaften

 

Collection: Mathematics

 
90 Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene
 

Summary:  Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited... 1996 Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles... is examined by performing calculations in the hierarchy of coupled ...

  

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

 

Collection: Physics ; Chemistry

 
91 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

 
92 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

 
93 12August 1994 Chemical Physics Letters 226 ( 1994) I-10
 

Summary:  a complete ab initio nuclear magnetic resonance spectrum. All parameters in the spin Hamiltonian have been... . In recent years, there has been an increased interest in the ab initio calcu- lation of nuclear shieldings... gauges for localized orbitals) [ 1,2], the LORG The accuracy of ab ...

  

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

 

Collection: Physics ; Chemistry

 
94 Ab inifio multireference study of the BN molecule J. M. L. Martin*) and Timothy J. Lee
 

Summary:  as several coupled cluster meth- ods, Our best calculations strongly support a 311ground state, but the c IX... (T) coupled cluster method are not as reliable in this case as the multireference re- sults. The best... in abundance and accuracy, hence the BN molecule is a natural candidate for ...

  

Source: Martin, Jan M.L. - Department of Organic Chemistry, Weizmann Institute of Science

 

Collection: Chemistry

 
95 Coupled cluster calculations of optical rotatory dispersion of ,,S...-methyloxirane
 

Summary:  Coupled cluster calculations of optical rotatory dispersion of ,,S...-methyloxirane Mary C. Tam... 24061 Received 19 April 2004; accepted 20 May 2004 Coupled cluster CC and density-functional theory DFT... positive shift in the value of 355 towards the experimental result. The coupled ...

  

Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech

 

Collection: Chemistry

 
96 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 37 (2004) 37533763 PII: S0953-4075(04)82115-1
 

Summary:  into the Dalton program at the level of closed- shell coupled-cluster theory, within the framework of the direct... ( ) of the Ne atom illustrate possible applications of the new code. 1. Introduction The coupled-cluster... of the nonrelativistic coupled-cluster response calculations is sufficiently high for the largest ...

  

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

 

Collection: Physics ; Chemistry

 
97 ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION
 

Summary:  ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION TO PLUTONIUM J... matrix approach to Gutzwiller method, we present a formalism to treat ab-initio multiband Tight... approximations. If the configuration interac- tion approaches (CI) or Coupled Clusters techniques [1

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
98 Analytic three-dimensional `MLR' potential energy surface for CO2He, and its predicted microwave and infrared spectraw
 

Summary:  -stretch normal-mode coordinate of the CO2 monomer has been obtained by least-squares fitting new ab initio... . The resulting pure ab initio potential provides a good representation of the experimental microwave and infrared... complex is an interesting test case with respect to empirical1­3 and ...

  

Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo

 

Collection: Chemistry

 
99 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

 
100 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


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