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Sample search results for: ab-initio nuclear structure

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1 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... Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods... EFT: trapped atoms and nucleons" ...

  

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

 

Collection: Physics

 
2 Recent Developments in ab initio Thermodynamics
 

Summary:  , we can choose the parameters and so that the structures of the ab initio liquid and the Lennard... of nuclear quantum effects [45 ­ 47]. The combination of path- integral simulation with ab initio DFT methods... Recent Developments in ab ...

  

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

 

Collection: Physics ; Geosciences

 
3 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

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

Summary:  reaction with ab initio electronic structure methods in a Monte Carlo simulation to obtain accurate values... with very different nuclear quantum effects. Calculating the intrinsic reaction path6 by ab initio means... Efficient ab ...

  

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

 

Collection: Chemistry

 
5 University of Washington Department of Physics June 6 June 11
 

Summary:  James Vary, Iowa State University 10:20 AM C-421, PAT Recent Progress and New Challenges in Ab Initio... Nuclear Structure and Nuclear Reactions INT Seminar Bira van Kolck, University of Arizona 02:00 PM C-421... of Arizona 10:00 AM C-421, PAT Ab ...

  

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

 

Collection: Physics

 
6 BMRB is a member of the wwPDB BMRB collaborates with
 

Summary:  Jobs ! Entry processing involves 4 stages " Preparation (1 job) " Ab initio (1 job per 25 structures... = prepare.log output = prepare_$(ENTRYID).out error = prepare_$(ENTRYID).err queue #12;Ab initio (From... #12;Ab initio ! Run at CHTC " Able ...

  

Source: Liblit, Ben - Department of Computer Sciences, University of Wisconsin at Madison

 

Collection: Computer Technologies and Information Sciences

 
7 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  to represent energy calculated using ab initio molecular orbital theory as a function of nuclear coordinates... * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies ...

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
8 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

Summary:  quantum mechanical methods (e.g., electronic structure properties). Ab initio screening... -throughput methods for ab initio crystal structure prediction. Section 4 will summarize the results, and provide... with improved properties. Structure ...

  

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

 

Collection: Materials Science

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

Summary:  Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ...

  

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

 

Collection: Chemistry

 
10 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 approaches. #12;Ab Initio Nuclear Theory -- Progress and Prospects. . . 399 2. Ab initio no core shell model... ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
11 Knowledge discovery using data mined from Nuclear Magnetic
 

Summary:  cyberinfrastructure · Method ­ Solid State ab initio calculations ­ Nuclear Magnetic Resonance (NMR) ­ Support Vector... text and/or ab initio to provide corresponding structure for input spectra... Model Calculation NMR... sets of input ...

  

Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research

 

Collection: Computer Technologies and Information Sciences

 
12 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 ...

  

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

 

Collection: Mathematics

 
13 Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka)
 

Summary:  form including all 21 internal nuclear degrees of freedom in order to faithfully model the ab initio... Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical ...

  

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

 

Collection: Physics ; Chemistry

 
14 Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-ion Batteries from ab initio Molecular Dynamics
 

Summary:  -ion Batteries from ab initio Molecular Dynamics P. Ganesh,1 De-en Jiang,2 and P. R... and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio... . These explain available neutron scattering and ...

  

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

 

Collection: Materials Science

 
15 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ...

  

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

 

Collection: Chemistry

 
16 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

Summary:  .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. without using prior sequence data. Here we present... the results of side-by-side evaluations of six of the most widely used ab ...

  

Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University

 

Collection: Environmental Sciences and Ecology

 
17 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  errors, i.e., imperfections in the calcula- tion of the ab initio total energy UAI at each set of nuclear... Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ...

  

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

 
18 Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary:  IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ...

  

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

 

Collection: Physics ; Geosciences

 
19 Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson
 

Summary:  .9% difference of ab initio and experimental values for hyperfine-structure constants for 6s and 7s states... Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S... interaction mixing amplitude Mhf for the 6s-7s transition in atomic cesium. The ...

  

Source: Johnson, Walter R. - Department of Physics, University of Notre Dame

 

Collection: Physics

 
20 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... method which is one of the successful ab initio structure prediction methods. Discussion: The goal of ab... with local ...

  

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

 

Collection: Biotechnology ; Computer Technologies and Information Sciences


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21 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... Institutes of Health 2005 X "High-accuracy Protein Structure Modeling" 3 75 5 2 ab initio ab ...

  

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

 

Collection: Chemistry ; Biotechnology

 
22 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

 
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 ...

  

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

 

Collection: Biotechnology

 
24 Curriculum Vitae Elisa Liberatore
 

Summary:  with a recent work of McMahon and Ceperley, using the Ab Initio Random Structure Search method and DFT energies... -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab ...

  

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

 

Collection: Physics

 
25 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8
 

Summary:  .edu Received 25 April 2003 Published 23 July 2003 Online at stacks.iop.org/JPhysCM/15/S2387 Abstract Ab initio... . In a series of ab initio calculations 0953-8984/03/312387+09$30.00 © 2003 IOP Publishing Ltd Printed in the UK... and Grandinetti [18] used ab initio ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  - structure implementation of GGA, and specifically in the use of PAW to calculate the total ab initio free... 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 ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  detail here. Electronic structure and ab initio dy- namics methods can help us construct empirical PESs... , which are in turn parameter- ized from electronic structure calculations and ab initio dynamics... . The second is the ab ...

  

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

 

Collection: Chemistry

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

Summary:  Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... ­1829~97!00624­3# I. INTRODUCTION MgO is an ionic crystal with the NaCl structure. There exist a number of ab initio... to the ab ...

  

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

 

Collection: Physics

 
29 London Centre for Nanotechnology University College London
 

Summary:  this by developing and applying ab initio path integral techniques for the rigorous treatment of quantum nuclear... . This will mainly involve the development and application of ab initio path integral molecular dynamics techniques... . Main duties & responsibilities · To develop and ...

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collection: Chemistry

 
30 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  of hexagonal­close­packed iron are calcu­ lated 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 density­functional theory... .10.+h 62.50.+p I. INTRODUCTION Ab­initio techniques based ...

  

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

 

Collection: Physics ; Geosciences

 
31 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:  .; King, F. W.; An ab initio calculation of the cyclopropylcarbinyl radical. J. Mol. Structure, 1976, 35... -6501. 27. Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; Ab initio electronic structure calculations... . B.; An ab ...

  

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

 

Collection: Chemistry

 
32 Relationships between bridging oxygen 17 O quadrupolar coupling
 

Summary:  to connect measured 17 O NMR parameters to structural features. Indeed, the Tossell group's ab initio... have performed ab initio calculations on the model cluster OH 3Si­O­Si OH 3 with lithium or sodium... ­9 have shown that ab initio quantum ...

  

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

 

Collection: Chemistry ; Materials Science

 
33 Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics
 

Summary:  in the protonated and hydroxide water clusters using ab initio molecular dynamics, inclusive of nuclear quantum... from ab initio molecular dynamics Xiaohu Li and Srinivasan S. Iyengar, Department of Chemistry, Indiana... an important role on the vibrational spectrum of hydroxide water ...

  

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

 

Collection: Chemistry

 
34 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

 
35 Presented by Building Nuclei from the Ground Up
 

Summary:  measure? · Robust, predictive nuclear theory exists for structure and reactions. · Nuclear data needed... will · Enlarge ab-initio square to mass 100 · Enable initial global DFT calculations with restored symmetries... (6-D tensor) weakly bound and unbound nuclei. Coupled-cluster theory: ...

  

Source: Oak Ridge National Laboratory Fossil Energy Program

 

Collection: Fossil Fuels

 
36 Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara
 

Summary:  describes the preparation of structural models and the methodology implemented for ab initio molecular... the Vienna Ab-initio Simulation Package (VASP/VAMP).65,66 The resulting structural relaxation next... of efficient charge density mixing schemes. Thermal configurations and ...

  

Source: Batista, Victor S.- Department of Chemistry, Yale University

 

Collection: Chemistry

 
37 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ab initio... AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab ...

  

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

 

Collection: Biotechnology

 
38 SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study
 

Summary:  structure treatments Generalization of ab initio quantum dynamics to student involved in this project... dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab ...

  

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

 

Collection: Chemistry

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

Summary:  set 111 in excellent agreement with ab initio results. Disor- dered structures and phase transitions... using an ab initio method Ref. 59 LDA and our interatomic potential EDIP with structures generated... parameters in the functional form are obtained by fitting to ...

  

Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Materials Science ; Mathematics ; Physics

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

Summary:  Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ab-initio potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies

  

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

 

Collection: Chemistry


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41 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

 
42 Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations
 

Summary:  Band gap engineering in amorphous AlxGa1ÀxN: Experiment and ab initio calculations Hong Chen... 3.27 eV a-GaN to 5.95 eV a-AlN have been synthesized. Ab initio molecular dynamics calculations... of the substrate. The properties of amorphous GaN have been calculated using ab ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
43 Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC
 

Summary:  Table 3) which has unusual R branch structure, see Maki et al. [26], and the Fig. 1. Ab initio spectral... agreement with ex- periment and amount to the first fully ab initio reproduction of the intensity structure... for spectral analysis. In particular the use of ...

  

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

 

Collection: Physics

 
44 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

 
45 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

 
46 Solid State Nuclear Magnetic Resonance 27 (2005) 233241 Calculation of bridging oxygen 17
 

Summary:  -1173, USA Received 14 September 2004; received in revised form 20 January 2005 Abstract Ab initio band-structure... quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation Ted M. Clark, Philip J... in these compounds were also investigated by performing ...

  

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

 

Collection: Chemistry ; Materials Science

 
47 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels
 

Summary:  challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio computational method that is based... for electrokinetic flow dynamics including ab-initio descriptions of ionic fluid-surface interactions

  

Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collection: Engineering

 
48 Vol. 18, No. 3, 2008, Nuclear Physics News 3 The views expressed here do not represent the views and policies of NuPECC except where explicitly identified.
 

Summary:  calculations are beginning to be pursued. In nuclear structure, ab initio calculations up to carbon... developments for nuclear structure calculations. Nuclear theorists are now hap- pily disregarding artificial... editorial Vol. 18, No. 3, 2008, ...

  

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

 

Collection: Physics

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

Summary:  al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... will assume that F is the unknown free energy of the ab ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

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

  

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

 

Collection: Chemistry

 
51 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

 
52 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... " Featured Speaker James Skinner (University of Wisconsin) "Water and peptides: ...

  

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

 

Collection: Chemistry

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

Summary:  of the ground state nuclear function toward extended C­S distances relative to the ab initio-spline ground state... . The effective valence shell Hamiltonian (H ab initio many-body perturbation technique is used to calculate... are performed, one in which the ground state is represented ...

  

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

 

Collection: Chemistry

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

Summary:  structure calcu- lations based on realistic NN-interactions in a nearly ab initio way. Our next step... on the spin orientation of the two particles. As a preliminary step towards a full ab initio calculation... Ground-State Structure based on Realistic NN-Potentials ...

  

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

 

Collection: Physics

 
55 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... initio nuclear structure simulations and perform the largest ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
56 REGULAR ARTICLE Quantitative vibronic coupling calculations
 

Summary:  a faithful repre- sentation of the ab initio surface near the final state structures. The latter is better... ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... are nearly coin- cident (through terms quadratic in ...

  

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

 

Collection: Chemistry

 
57 Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra
 

Summary:  dimer system through fitting of ab initio points to an analytical model, then adjusting various terms... ­HCl interaction can roughly be divided into ab initio investigations, semiempirical methods which emphasize con... surfaces including ab initio models . Although ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

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

Summary:  . Ab initio calculations Structural and conformational energies were computed within the ab initio... or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... between the ...

  

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

 

Collection: Chemistry

 
59 Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation
 

Summary:  Mesoscopic Ab-initio / Continuum PN Model MD Simulations Peierls Stress Core Structure Mobility Dislocation... , and the effect of hydrogen on the critical stress. We will employ ab initio electronic structure calculations... -planar cleavage of the steels, accounting for local chemistry. ...

  

Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles

 

Collection: Materials Science

 
60 Protein Science (1998), 7: 1998-2003. Cambridge University Press. Printed in the USA. Copyright 1998 The Protein Society
 

Summary:  and methods Generation of ab initio structures Metric matrix distance geometry with pairwise metrization... ). Whereas ab initio minimization methods can produce native-like tertiary structures, even without knowledge... represented in these recent studies, ...

  

Source: Huang, Enoch S. - Bioinformatics Program, Boston University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biology and Medicine ; Biotechnology


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61 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

 
62 A Multi-Stage Ab-initio Quantum Wavepacket Dynamics Formalism for Electronic Structure and Dynamics in Open Systems
 

Summary:  i t = H A Multi-Stage Ab-initio Quantum Wavepacket Dynamics Formalism for Electronic Structure... University, Bloomington, IN 47405 Outline · Multi-Stage quantum Wavepacket Ab-initio Dynamical (MS... in the 5-10 eV range in the above spectra. Conclusions · Multi-Stage Ab-initio Wavepacket Dynamics

  

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

 

Collection: Chemistry

 
63 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

 
64 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

 
65 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

 
66 PROOF COPY 512137JCP Reaction mechanism and isotope effects derived from centroid transition
 

Summary:  of quantization of the nuclear degrees of freedom of secondary atoms observed in the ab initio and empirical... lecular mechanics potentials carefully parameterized using ab initio electronic structure methods. A clear... of secondary atomic centers is examined using ...

  

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

 

Collection: Chemistry

 
67 Computer Coupling of Phase Diagrams and Thermochemistry 29 (2005) 163211 www.elsevier.com/locate/calphad
 

Summary:  .elsevier.com/locate/calphad Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys... reserved. Keywords: Binary alloys; Ab initio; Intermetallics; Transition metals; Structure prediction... of some current ...

  

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

 

Collection: Materials Science

 
68 Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path
 

Summary:  to perform nuclear dynamics on this surface incorporating ab initio data. Since the ab initio energy barrier... Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum... -dimensional reactive electronic ...

  

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

 

Collection: Chemistry

 
69 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 ...

  

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

 

Collection: Physics ; Chemistry

 
70 MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES
 

Summary:  by Integrating Ab Initio Calculations with Experiments" Mon., April 23 Dr. Michael J. Heben, National Renewable... and Nuclear Engineering Building Fri., Jan. 26 Dr. Xuan Gao, Harvard University "The Sensitivity Limits... Gedik, California Institute of Technology "Ultrafast Structural Dynamics Observed With ...

  

Source: Rubloff, Gary W. - Institute for Systems Research, University of Maryland at College Park

 

Collection: Materials Science

 
71 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

 
72 Z .Solid State Nuclear Magnetic Resonance 12 1998 221225 Short communication
 

Summary:  , we performed a series of ab initio calcu- w x X lations 14 on the a-a trehalose structural skeleton... been elusive. We have used Z .solid-state NMR and ab initio quantum mechanical methods Gaussian 94... magnetic shielding parameters as a function of the two glycosidic torsion angles. ...

  

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

 

Collection: Chemistry ; Materials Science

 
73 Prorein Science (1998). 7:1998-2003.CambridgeUniversityPress.Printed in the USA Copyright 0 1998TheProteinSociety
 

Summary:  ,1998; ACCEPTEDJune I, 1998) Abstract For successful ab initio protein structure prediction, a method is needed... represented in these recent stud- ies, distance-based methods applied to ab initio structure predic- tion... matrix distance geometry in ...

  

Source: Samudrala, Ram - Department of Microbiology, University of Washington at Seattle

 

Collection: Biotechnology ; Biology and Medicine

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

Summary:  is near the value reported by Koput. There is a long history of ab initio calculations on the structure... 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) ...

  

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

 

Collection: Chemistry

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

Summary:  the actinide can be reduced, and/or incorporated, or new species can be formed. Ab initio dynamics simu- lation... ): 124507, 2008) Ab initio dynamics simulation of actinyl ions complexing with carbonate ions in aqueous... to the design and operation of future nuclear facilities. NWChem, ...

  

Source: Pacific Northwest National Laboratory, Building Systems Program

 

Collection: Energy Storage, Conversion and Utilization

 
76 Relationships between bridging oxygen 17 O quadrupolar
 

Summary:  1999 Abstract We have performed ab initio calculations on the model cluster (OH)3Ge±O±Ge(OH)3 in order... for commonly used spin 1/2 probes such as 13 C and 29 Si. Ab initio calculations have assisted in estab... glasses and crystals [11,12]. The extension of ab ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  Towards ab initio structure and response calculations across the nuclear chart 1 P Papakonstantinou... initio calculations in nuclei throughout the nuclear chart. It can be used in conjunction with other... , such as Second RPA, QRPA, Shell Model, etc. Key words: ...

  

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

 

Collection: Physics

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

Summary:  bond. Ab initio study of the kaolinite structure, J. Phys. Chem. B, 105 (2001) 10812-10817. 44. L... and chemisorption of n-olefins in the zeolite main channel. Ab initio study of the gmelinite structure, J. Phys... . Smrcok, L. Benco, Ab ...

  

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

 

Collection: Physics ; Materials Science

 
79 The melting curve of iron from quantum mechanics calculations D. Alfe`a,b,*, G.D. Pricea
 

Summary:  of states of the h.c.p. phase up to pressures of ,150 GPa [32]. With ab initio molecular dynamics, DFT... The problem of mimicking the fluctuations of ab initio energy U1 in high-p/high-T liquid Fe using a reference... thermodynamic integration. We used as reference system a linear combi- nation of the ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

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

  

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

 

Collection: Chemistry


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Page:   1  2  3  4  5 
 
81 8 September1995 ChemicalPhysicsLetters243 (1995)144-150
 

Summary:  compare the ab initio results with experimen- tal data for nuclear quadrupole coupling constants... and discussed. The calculated ab initio values of the parameters have been obtained using multiconfiguration... made in the ab initio calculation ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  but Lan2dz for Fe. Q-Chem 2.0: A high-performance ab initio electronic structure program, Kong, J.; White... 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 ...

  

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

 

Collection: Physics ; Chemistry

 
83 letters to nature 934 NATURE |VOL 411 |21 JUNE 2001 |www.nature.com
 

Summary:  1 `Snapshot' of the crystal structure of MgSiO3 perovskite from ab initio molecular dynamics... ®nite-temperature ab initio molecular dynamics simulations2,3 of the elastic properties of MgSiO3... ,000 km, and possibly over 2,000 K at the core±mantle boundary. Ab ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
84 Materials Science and Engineering A309310 (2001) 129132 Point defect interaction with dislocations in silicon
 

Summary:  a combination of zero-temperature ab initio total energy calculations with finite temperature free... - bination of ab initio calculations for the zero-temperature energetics with classical molecular dynamics... . The ab initio calculations considered two distinct ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

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

Summary:  - consuming ab initio electronic structure methods. Computer time limitations become particularly relevant... mechanically, one is inevitably faced with the decision of how to combine ab initio electronic structure... Such methods when combined with ...

  

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

 

Collection: Chemistry

 
86 An 17O NMR Investigation of Crystalline Sodium Metasilicate: Implications for the Determination of Local Structure in Alkali Silicates
 

Summary:  parameters to structural features. Indeed, the ab initio trends predicted in 17O quadrupolar coupling... discussed in relation to the reported crystal structure. By joining experimental and ab initio calculated... (BO) and nonbridging oxygen (NBO) sites. ...

  

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

 

Collection: Chemistry ; Materials Science

 
87 Pure Appl. Chem., Vol. 74, No. 6, pp. 907914, 2002. 2002 IUPAC
 

Summary:  of methods for predicting protein structure from sequence: compara- tive and ab initio modeling... this in a preliminary manner, we compared both the structures and our best predicted ab initio models of six CASP... for determining a protein ...

  

Source: Samudrala, Ram - Department of Microbiology, University of Washington at Seattle

 

Collection: Biotechnology ; Biology and Medicine

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

Summary:  that at the origin (crystal structure). The calculated ab initio binding energy in Figure 3a is about 116 kcal... New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly ...

  

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

 

Collection: Chemistry

 
89 Vibrationrotationtunneling dynamics calculations for the four-dimensional (HCl)2 system: A test of approximate models
 

Summary:  is depicted in Fig. 2. The ab initio equi- librium structure for HCl 2 is R 3.82 Å 1 7.4° 2 87.7° 180... dynamics. Two different potential surfaces were employed--an ab initio and our ES1 experimental surface... techniques is strongly system dependent. One of these potentials was ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
90 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

 
91 Journal of Superconductivity: Incorporating Novel Magnetism ( C DOI: 10.1007/s1094800500528
 

Summary:  ­005­0052­8 Ab­initio Computation of Superconducting Properties of Elemental Superconductors and MgB 2 A... . Marques, 3 M. L ˜ uders, 4 and E. K. U. Gross 3 We present ab­initio predictions of superconducting... expressions for the relevant functionals, we obtain an ab­initio description of the superconducting state

  

Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin

 

Collection: Physics

 
92 Journal of Superconductivity: Incorporating Novel Magnetism ( C 2005) DOI: 10.1007/s10948-005-0052-8
 

Summary:  -005-0052-8 Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2 A... . L¨uders,4 and E. K. U. Gross3 We present ab-initio predictions of superconducting properties of some... for the relevant functionals, we obtain an ab-initio description of the superconducting state, completely free

  

Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin

 

Collection: Physics

 
93 Vibrational Structures of Dimethyl Sulfide and Ethylene Sulfide Cations Studied by Vacuum-Ultraviolet Mass-Analyzed Threshold Ionization (MATI) Spectroscopy
 

Summary:  -Condon analysis based on ab initio molecular structures reproduce the experimental findings quite well. Detailed... vibrational structures are discussed with the aid of ab initio calculations. Ionization-induced structural... is in accord with ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
94 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

 
95 VOLUME 79, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 1 SEPTEMBER 1997 Ab initio Study of PT-Odd Interactions in Thallium Fluoride
 

Summary:  VOLUME 79, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 1 SEPTEMBER 1997 Ab initio Study... , Clarendon Laboratory, Parks Road, Oxford OX1 3PU, United Kingdom (Received 4 February 1997) Ab initio Dirac... N is the nuclear magnetic moment, mN is the mass of the nucleus, and Z is the ...

  

Source: Chantler, Christopher T. - School of Physics, University of Melbourne

 

Collection: Materials Science ; Physics

 
96 QED theory of the nuclear magnetic shielding in hydrogen-like ions V. A. Yerokhin,1, 2
 

Summary:  The shielding of the nuclear magnetic moment by the bound electron in hydrogen-like ions is calculated ab initio... perform an ab initio calculation of the nuclear magnetic shielding for the ground state of hydrogen... with experimental results, one can determine ...

  

Source: Pachucki, Krzysztof - Instytut Fizyki Teoretycznej, Uniwersytet Warszawski

 

Collection: Physics

 
97 690 nature materials | VOL 9 | SEPTEMBER 2010 | www.nature.com/naturematerials A joint effort with lasting impact
 

Summary:  , and by the selection of the optimal zeolite structure for the disproportionation of xylenes22 , all guided by ab initio... zeolite. The transition-state ensemble was simulated using a combination of ab initio DFT and Monte... to increasingly larger system sizes and longer simulation ...

  

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

 

Collection: Physics ; Materials Science

 
98 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:  . Electronic Structure Results. The ab initio calculations showed several electronic configurations contribute... conformer is shown by ab initio electronic structure calculations to have considerable n*C-Cl character... al on resonance with the shoulder near 225 ...

  

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

 

Collection: Chemistry

 
99 PHYSICS COLLOQUIUM, partially funded by the GSFEI David Baker
 

Summary:  will describe: (1) Significant progress in ab initio computation of the structures of small proteins from... and design of macromolecular structures and interactions" Monday, 11/6 4:00 P.M., Ronald Geballe Auditorium... structural biology from a largely experimental science to a ...

  

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

 

Collection: Physics

 
100 Mass Spsctromatry andlo"Prc"Xs.ses
 

Summary:  + complex [S] we found that ab initio molecular orbital calculations were able to provide structural... Processes 149/150 (1995) 167-177 Combined infrared and ab initio study of the H2-HNl complex* E.J. Bieske... spectroscopic and ab initio ...

  

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

 

Collection: Chemistry


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