| Sample search results for: ab initio nuclear |
| 1 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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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 ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 2 | University of Washington Department of Physics June 6 June 11 | ||
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Summary: James Vary, Iowa State University 10:20 AM C-421, PAT Recent Progress and New Challenges in Ab Initio... of Arizona 10:00 AM C-421, PAT Ab Initio Shell Model: With and Without a Core INT Seminar Pieter Maris, Iowa... Laboratory 10:00 AM C-421, PAT Ab-Initio Calculation of Confined ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 3 | Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY --PROGRESS AND | ||
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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... ... |
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Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski |
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Collection: Physics |
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| 4 | Recent Developments in ab initio Thermodynamics | ||
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Summary: of nuclear quantum effects [45 47]. The combination of path- integral simulation with ab initio DFT methods... 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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 5 | 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 | ||
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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 ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 6 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: with very different nuclear quantum effects. Calculating the intrinsic reaction path6 by ab initio means... Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 7 | Plasma Seminar Friday, April 22 @ 12:00 NOON | ||
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Summary: , focusing on the physics model and numerics. I will discuss the issues associated with ab initio numerical... intensity laser-plasma interactions, with applications to fast ignition of nuclear fusion targets |
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Source: Levine, Alex J. - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Materials Science |
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| 8 | Presented by Building Nuclei from the Ground Up | ||
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Summary: 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: Ab initio in medium mass nuclei... for nuclei E = H = e-THeT ab...H = 0ij... RH = E*R #12;7 Dean_NCCT_SC07 ... |
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Source: Oak Ridge National Laboratory Fossil Energy Program |
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Collection: Fossil Fuels |
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| 9 | Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins | ||
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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 ... |
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Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
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Collection: Biotechnology ; Biology and Medicine |
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| 10 | 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. | ||
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Summary: calculations are beginning to be pursued. In nuclear structure, ab initio calculations up to carbon... editorial Vol. 18, No. 3, 2008, Nuclear Physics News 3 The views expressed here do not represent... astonishing, has been the reinvention of nuclear theory. When I was a graduate student ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 11 | Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-ion Batteries from ab initio Molecular Dynamics | ||
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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 ... |
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Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory |
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Collection: Materials Science |
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| 12 | BMRB is a member of the wwPDB BMRB collaborates with | ||
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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 to fall back to ... |
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Source: Liblit, Ben - Department of Computer Sciences, University of Wisconsin at Madison |
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Collection: Computer Technologies and Information Sciences |
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| 13 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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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 ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 14 | Knowledge discovery using data mined from Nuclear Magnetic | ||
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Summary: cyberinfrastructure · Method Solid State ab initio calculations Nuclear Magnetic Resonance (NMR) Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... input table Search Extract Doc source Solr Index Access ... |
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Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research |
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Collection: Computer Technologies and Information Sciences |
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| 15 | Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka) | ||
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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 ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 16 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
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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 ... |
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Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
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Collection: Chemistry |
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| 17 | Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson | ||
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Summary: 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 ab initio result Mhf 0... -diagonal hyperfine ampli- tude Mhf , we perform an ab initio ... |
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Source: Johnson, Walter R. - Department of Physics, University of Notre Dame |
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Collection: Physics |
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| 18 | UNEDF: Advanced Scientific Computing Transforms the Low-Energy Nuclear Many-Body Problem | ||
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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... ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 19 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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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 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 20 | Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 21 | 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064 | ||
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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 ... |
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Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University |
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Collection: Environmental Sciences and Ecology |
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| 22 | Complementary approaches to the ab initio calculation of melting properties | ||
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Summary: -structure 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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 23 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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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 ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 24 | London Centre for Nanotechnology University College London | ||
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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 ... |
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Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
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Collection: Chemistry |
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| 25 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8 | ||
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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 ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 26 | Curriculum Vitae Elisa Liberatore | ||
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Summary: -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab initio simulations. The determination of the physical properties of hydrogen under extreme... interesting transitions occur is not accessible through experiments. The ... |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group |
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Collection: Physics |
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| 27 | QED theory of the nuclear magnetic shielding in hydrogen-like ions V. A. Yerokhin,1, 2 | ||
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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... ignored in the determination of the magnetic ... |
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Source: Pachucki, Krzysztof - Instytut Fizyki Teoretycznej, Uniwersytet Warszawski |
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Collection: Physics |
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| 28 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
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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... theoretical work, using both firstprinciples and shellmodel approaches. We con ducted ... |
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Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University |
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Collection: Physics |
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| 29 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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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 ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 30 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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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 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 31 | A HCN and HNC Linelist for Astronomy. | ||
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Summary: point for calculating an extensive ab initio HCN/HNC rotational-vibrational line list and hence a new... atmospheres with Teff < 3000K. See fig.1. Jørgensen et al (1985) [1] performed ab initio calculations... levels within the molecule. #12;IV. A New HCN/HNC Global Potential Surface. Our new ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 32 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
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Summary: . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 33 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
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Summary: of efficient charge density mixing schemes. Thermal configurations and nuclear trajectories of ab initio MD... -Dependent Schr¨odinger Equation (TDSE), over the corresponding ab initio-DFT nuclear trajectories and averaging... for large scale computational modeling ... |
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Source: Batista, Victor S.- Department of Chemistry, Yale University |
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Collection: Chemistry |
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| 34 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 35 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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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 ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 36 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 37 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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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 ... |
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Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 38 | Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics | ||
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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 ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 39 | Relationships between bridging oxygen 17 O quadrupolar coupling | ||
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Summary: have performed ab initio calculations on the model cluster OH 3SiOSi OH 3 with lithium or sodium... 9 have shown that ab initio quantum chemical calculations can be a powerful tool for researchers trying... to connect measured 17 O NMR parameters to structural features. Indeed, the Tossell group's ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 40 | ShortRange Repulsive and Tensor Correlations in Nuclei T. Ne# and H. Feldmeier (GSI) | ||
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Summary: to perform quasiexact ab initio calculations of the nuclei up to A = 8-12 with real istic interactions [1... ,2]. For bigger nuclei these calculations become exceedingly di#cult. Our aim is to perform approximate ab initio... ) It is a central challenge of nuclear physics to explain ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 41 | Ground-State Structure based on Realistic NN-Potentials H. Feldmeier, P. Krafft, T. Neff and R. Roth (GSI) | ||
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Summary: on the spin orientation of the two particles. As a preliminary step towards a full ab initio calculation... structure calcu- lations based on realistic NN-interactions in a nearly ab initio way. Our next step... . Roth (GSI) A long standing goal of theoretical nuclear physics is the de- ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung; Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 42 | Short-Range Repulsive and Tensor Correlations in Nuclei T. Neff and H. Feldmeier (GSI) | ||
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Summary: to perform quasi-exact ab initio calculations of the nuclei up to A = 8-12 with real- istic interactions [1... ) It is a central challenge of nuclear physics to explain the properties of nuclear many-body systems in terms... of real- istic nuclear interactions that reproduce the phase ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 43 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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Summary: dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... ' and initio means `first-principles'; thus the term ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 44 | Protein Structure Analysis Iosif Vaisman | ||
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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 ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 45 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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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 ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 46 | Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations | ||
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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 ... |
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Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 47 | JOURNAL DE PHYSIQUE Colloque C1, Suppl6ment aU n03, Tome 49, Mars 1988 | ||
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Summary: . The identifications are based on interpolation of previous experimental results, ab initio energy level computations... identified. Ab initio energy level computations using the relativistic parametric potential code RELAC... the ab initio calculations, interpolated ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 48 | Solid State Nuclear Magnetic Resonance 27 (2005) 233241 Calculation of bridging oxygen 17 | ||
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Summary: quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation Ted M. Clark, Philip J... -1173, USA Received 14 September 2004; received in revised form 20 January 2005 Abstract Ab initio band... in these compounds were also investigated by performing ab ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 49 | 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels | ||
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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 |
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Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign |
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Collection: Engineering |
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| 50 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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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 ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 51 | A Multi-Stage Ab-initio Quantum Wavepacket Dynamics Formalism for Electronic Structure and Dynamics in Open Systems | ||
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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 |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 52 | Towards ab initio structure and response calculations across the nuclear chart 1 | ||
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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... effective interactions. The ab initio ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 53 | 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. | ||
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Summary: .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 54 | 12August 1994 Chemical Physics Letters 226 ( 1994) I-10 | ||
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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 ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 55 | An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band | ||
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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 ... |
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Source: Butler, Laurie J. - Department of Chemistry, University of Chicago |
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Collection: Chemistry |
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| 56 | --University of Washington--Department of Physics--The University of Washington is commited to providing access, equal opportunity and reasonable accommodation in its services, | ||
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Summary: Laboratory 10:30 P.M. C-421 "Microscopic Nuclear Reactions Starting from the `ab initio' No Core Shell Model... for basic science, particularly laboratory astrophysics, exotic nuclear physics, and materials under extreme... of Nuclear Mass Tables" Tuesday, November 6, 2007 INT Seminar ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 57 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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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 |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 58 | REGULAR ARTICLE Quantitative vibronic coupling calculations | ||
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Summary: ), 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 initio surface near the final state structures. The latter is better... are nearly coin- cident (through terms quadratic in displacement) with high- level ... |
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Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 59 | Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC | ||
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Summary: for spectral analysis. In particular the use of variational nuclear motion calculations and ab initio has... Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC... Abstract We have calculated an ab ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 60 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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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 ... |
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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 |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 61 | Ab Initio Theory of Light-ion Reactions Petr Navratil1, Sofia Quaglioni1, and Robert Roth2 | ||
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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 ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 62 | Ab initio Ehrenfest dynamics Xiaosong Lia | ||
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Summary: Ab initio Ehrenfest dynamics Xiaosong Lia Department of Chemistry, University of Washington... 2005; published online 30 August 2005 We present an ab initio direct Ehrenfest dynamics scheme using... midpoint and unitary transformation algorithm. The computational cost of the ab ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 63 | Towards a Unified Framework for Interatomic Potential Development | ||
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Summary: Roadmap Single element parameters Other parameters Ab initio values Scripts for assessing properties #12... with ab initio/experimental values. He in Octahedral Site #12;February 27-March 3, 2011 San Diego... : Uncertainty Analysis 1000 optimal Fe potentials were generated using a +/- 2% uncertainty in ... |
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Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS) |
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Collection: Engineering |
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| 64 | AUGUSTUS as ab initio method Mario Stanke | ||
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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 ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 65 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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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 ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 66 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 67 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 68 | Supplementary Figure 1 Fully resolved phylogenetic tree of the diatoms. The tree represents a collapsed version of the Bayesian tree shown in Fig. 2 of 1 | ||
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Summary: % multi-exon gene models 4,853 47% 7,161 61% Prediction methods: ab initio 7,444 72% 7,818 66% homology... algal (nuclear); stramenopiles 67 Chlorophyll A-B binding protein Thaps 35768 red algal (nuclear) 66... ) Sister to stramenopile clade Phaeo BP% Oomy- cete? Annotation Thaps 261320 ... |
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Source: Lopez, Pascal Jean - Département de Biologie, École Normale Supérieure |
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Collection: Biology and Medicine |
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| 69 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 70 | hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations of threshold | ||
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Summary: hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations... : threshold displacement energies, ab initio molecular dynamics, silicon carbide 1 #12;Particle irradiation... with molecular dynamics and classical empirical potentials. In fact, several reasons hinder ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 71 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 72 | Volume 197, number 43 CHEMICAL PHYSICS LETTERS 18 September 1992 Vibrational excitation of H2 and HCl | ||
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Summary: calculations the nuclear potential energy curve for the neutral H2 molecule was taken from the ab initio work... - sulting curve consistent with the ab initio calcula- tions of Bardsley et al. [ 121. The form of the decay... in part from ab initio ... |
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Source: Wadehra, Jogindra M. - Department of Physics and Astronomy, Wayne State University |
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Collection: Physics |
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| 73 | 8 September1995 ChemicalPhysicsLetters243 (1995)144-150 | ||
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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 ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 74 | Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path | ||
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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 ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 75 | PROOF COPY 512137JCP Reaction mechanism and isotope effects derived from centroid transition | ||
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Summary: of quantization of the nuclear degrees of freedom of secondary atoms observed in the ab initio and empirical... potential of mean force used to describe the proton transfer reaction. In contrast, an ab initio simulation... are possible using ab ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 76 | Qualitative Orbital Picture and Semi-Empirical Methods F Some of the material contained in the early parts of this Appendix appears, in | ||
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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 ... |
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|
Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 77 | 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 | ||
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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... -Fock limit. The ab initio values of X, M, and T calculated ... |
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Source: Chantler, Christopher T. - School of Physics, University of Melbourne |
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Collection: Materials Science ; Physics |
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| 78 | Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra | ||
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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 ... |
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Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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Collection: Chemistry |
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| 79 | V. Scholarship A. Nature and Signi cance of the Scholarship | ||
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Summary: mean parameter free, ab initio calculations solely based on the nuclear force as input. The development... has been active in several areas of Theoretical Nuclear Physics with special attention to the strong... on `Introductory Nuclear Physics'. S.S.M. Wong, `Introductory ... |
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Source: Elster, Charlotte - Department of Physics and Astronomy, Ohio University |
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Collection: Physics |
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| 80 | www.emsl.pnl.gov ACTINIDE CHEMISTRY MEETS COMPUTATION | ||
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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, ... |
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Source: Pacific Northwest National Laboratory, Building Systems Program |
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Collection: Energy Storage, Conversion and Utilization |
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| 81 | Integration of Ab Initio Nuclear Physics Calculations with Optimization Techniques | ||
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Summary: Integration of Ab Initio Nuclear Physics Calculations with Optimization Techniques Masha Sosonkina1... the ab initio nuclear physics code MFDn and the VTDIRECT95 code for derivative-free op- timization. We... -axis is box diameters. #12;Integration of ... |
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Source: Sosonkina, Masha - Scalable Computing Laboratory, Ames Laboratory |
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Collection: Computer Technologies and Information Sciences |
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| 82 | Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation | ||
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Summary: -planar cleavage of the steels, accounting for local chemistry. We also complement these ab-initio calculations... with a hybrid ab-initio/ continuum 3-D model. One particular area of emphasis will be on dislocation interaction... also complement these ab-initio calculations with traditional Molecular Dynamics (MD) simulations |
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|
Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles |
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Collection: Materials Science |
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| 83 | MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES | ||
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Summary: , Las Vegas, NV "Defect-Induced Decomposition in Shocked Energetic Materials: Ab Initio Study" Friday... and Nuclear Engineering Building Everyone is welcome! Friday, Sept. 1 No event scheduled for this day. Friday |
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Source: Rubloff, Gary W. - Institute for Systems Research, University of Maryland at College Park |
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Collection: Materials Science |
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| 84 | MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES | ||
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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 |
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Source: Rubloff, Gary W. - Institute for Systems Research, University of Maryland at College Park |
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Collection: Materials Science |
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| 85 | Z .Solid State Nuclear Magnetic Resonance 12 1998 221225 Short communication | ||
|
Summary: 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. Combining ab initio... -state NMR tensor parameter distributions in combination with ab ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 86 | Halide adsorption on single-crystal silver substrates: dynamic | ||
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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 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 87 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
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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 |
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Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
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Collection: Computer Technologies and Information Sciences |
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| 88 | 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 |
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|
Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 89 | Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2 | ||
|
Summary: or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... between the ab initio energies and the fitted energies to below 0.0019 eV2 . III. COMPUTATIONAL METHOD A... . Ab initio calculations Structural and ... |
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|
Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
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Collection: Chemistry |
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| 90 | Atomic and Molecular Quantum Theory Course Number: C561 23 The Born-Oppenheimer approximation, the Many Electron | ||
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Summary: structure, and that is the reason ab initio molecular dy- namics has been developed recently... ) The nuclear kinetic energy term. - ¯h2 2 N I=1 1 MI 2 I (23.1) (b) The electronic kinetic energy term. - ¯h2 2... m n i=1 2 i (23.2) (c) The electron-nuclear attraction. - N I=1 n i=1 Ze2 ri,I (23.3) (d |
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|
Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 91 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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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 ... |
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|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 92 | Nuclear quadrupole moment determination of 35 Br, and 127 | ||
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Summary: - parison of experimental values for the nuclear quadrupole frequencies to ab initio calculated EFG... at the halide site is calculated in several compounds of Cl, Br, and I. The ab initio full-potential linear... approach involves the calcu- lation of EFG's by ab ... |
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|
Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet |
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Collection: Physics ; Materials Science |
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| 93 | 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 ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 94 | 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 ... |
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|
Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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|
Collection: Chemistry |
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| 95 | 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. ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Gannarelli, Ché - Department of Physics and Astronomy, University College London |
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|
Collection: Geosciences ; Materials Science ; Physics |
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| 96 | Vol. 38 (2007) ACTA PHYSICA POLONICA B No 4 INDUCED PAIRING INTERACTION | ||
|
Summary: an ab initio theory of nuclear structure and reactions The starting point of nuclear theory is the two... ) approximation to a full ab initio field theoreti- cal solution [6] of the nuclear many-body problem... the dynamical effects contained in ... |
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|
Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski |
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Collection: Physics |
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| 97 | Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 | ||
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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 ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Physics |
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| 98 | e-print: p3a-2009-001 21-DEC-2009 | ||
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Summary: "models" and the time had come for harnessing computer power for rigorous ab initio calculations. Although... e-print: p3a-2009-001 21-DEC-2009 1 Progress in Nuclear Physics through the FCC Lattice Model... been the conventional wisdom in nuclear physics since the 1960s that a unified theory of ... |
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|
Source: particlez.org, research in particle physics |
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|
Collection: Fission and Nuclear Technologies ; Physics |
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| 99 | Radiation defects by Xe ion implantation and self-interstitial clusters evolution in molybdenum Sergey V. Starikov1 | ||
|
Summary: Xe+ ion bombardment was investigated using ab-initio and classical molecular dynamic simulations... was developed. A defect self- organization after Xe bombardment was observed. Ab-initio calculations... demonstrating superior mechanical and thermophysical properties. However, it was not studied in detail by ab-initio |
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|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 100 | A very high accuracy potential energy surface for H Y.-S. Mark Wu,a Aron Kuppermanna* and James B. Andersonb | ||
|
Summary: ) for the ground electronic state of over a grid of about 76 000 nuclear geometries. The absolute ab initioH 3... dynamically important nuclear conÐgurations. 1 Introduction Three ab initio Ðtted potential energy surfaces... that two conditions be fulÐlled: (1) The ... |
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|
Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University |
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Collection: Chemistry |
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