| Sample search results for: ab initio method |
| 1 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
|
Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ... |
|||
|
Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
|||
|
Collection: Mathematics |
|||
| 2 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
|
Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in the electronic version) 1. Introduction Over the last ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 3 | 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 ... |
|||
|
Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
|||
|
Collection: Biotechnology |
|||
| 4 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
|
Summary: reviews features of current ab initio methods like reduced complexity models, scoring functions... 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 |
|||
| 5 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
|
Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
|||
|
Source: Takada, Shoji - Department of Biophysics, Kyoto University |
|||
|
Collection: Chemistry ; Biotechnology |
|||
| 6 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
|
Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ... |
|||
|
Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
|||
|
Collection: Engineering |
|||
| 7 | AUGUSTUS as ab initio method Mario Stanke | ||
|
Summary: AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... as ab initio ... |
|||
|
Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
|||
|
Collection: Biotechnology |
|||
| 8 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
|
Summary: , including melting curves, using ab initio methods based on density- functional theory DFT .15 In the case... for performing reference coexist- ence simulations and for making free-energy corrections, the ab initio methods... , methods based ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 9 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
|
Summary: , including melting curves, using ab initio methods based on density- functional theory DFT .15 In the case... for performing reference coexist- ence simulations and for making free-energy corrections, the ab initio methods... , methods based ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Materials Science |
|||
| 10 | 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... of ab initio and also methods of the same level of accuracy (e.g. molecular mechanics, semi... , PM3) and ab ... |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 11 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
|
Summary: and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ... |
|||
|
Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
|||
|
Collection: Physics |
|||
| 12 | 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: unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... , January 2000.66666 Figure 2 compares our ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 13 | 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: in the Ðtting of ab initio data to a global PES for dynamics study. Recently a number of methods have been... geometry within the ab initio data grid is given by a general Ðtting method. The eective potential energy... Quantum dynamics from ab ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 14 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
|
Summary: to attempt brute force ab initio calculations using standard quantum chemistry methods. Standard applications... of ab initio methods such as HF (Hartree-Fock) and DFT (density functional method) are typically limited... the MFCC and full system ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 15 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
|
Summary: Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... covalent chemical bonds are formed or broken. In such instances, ab initio methods of calculating... desirable. A new method for improving the rate ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 16 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
|
Summary: . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703 |
|||
|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
|||
|
Collection: Physics ; Materials Science |
|||
| 17 | Recent Developments in ab initio Thermodynamics | ||
|
Summary: in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... are discussing here only methods in which U is calculated ab initio for every set of positions {Ri} involved... /pseudopotential/plane-wave ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 18 | VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces | ||
|
Summary: energy surfaces (PES) describing re- actions at surfaces in great detail by ab initio methods [1 5... a method that gives a reliable interpola- tion between the calculated ab initio points. In this paper we... it is faster by at least 2 to 3 orders of magnitude ... |
|||
|
Source: Complex Systems Theory Preprint/Reprint Server |
|||
|
Collection: Materials Science |
|||
| 19 | Principles of Computational Chemistry Dr. Stacey Wetmore | ||
|
Summary: and properties of molecules. The theory behind techniques based on ab initio and density functional theory... ), as well as hybrid methods, will also be discussed. Other topics that may be presented include how |
|||
|
Source: Seldin, Jonathan P. - Department of Mathematics and Computer Science, University of Lethbridge |
|||
|
Collection: Mathematics |
|||
| 20 | Weiwei Mou HW1 CSCI653 About myself | ||
|
Summary: in Material Science. My research project is the ab initio molecular dynamics (MD), which requires a large... improvements on existing codes. · HPCS application: o The problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ab ... |
|||
|
Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS) |
|||
|
Collection: Engineering ; Computer Technologies and Information Sciences |
|||
| 21 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
|
Summary: , G. I., Keserû, G. M., Comparison of ab initio and density functional methods for the vibrational... . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., ... |
|||
|
Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 22 | Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces | ||
|
Summary: sparse ab initio data. PES govern reaction dynamics, and the availability of a continuous PES function... to ~2-3 data per dimension) ab initio samples which are expensive to compute. We develop Neural Network... (NN) based methods to construct such functions from sparse data. The ... |
|||
|
Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester |
|||
|
Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences |
|||
| 23 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
|
Summary: given by the dynamics programs from a pre-computed set of ab initio data. This method bypasses... - w xputed ab initio data 16,17 . Since the Shepard method requires gradients andror Hessians... 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 24 | Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003 | ||
|
Summary: electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... other reference method (ab initio, for example). This inspection showed that the prediction... -empirical methods with MMFF94, and ... |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 25 | Zentrum fr Rechnergesttzte Forschungsmethoden in den | ||
|
Summary: .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;... Dynamics Group we are aiming to develop novel computational methods to study complex many-body systems |
|||
|
Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz |
|||
|
Collection: Mathematics |
|||
| 26 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
|
Summary: ) methods that require an explicit, analytic potential that has been fit to ab initio data and (b) those... quantitative simulations ab initiodetermined rate constants should be used. TST methods provide the means... for dynamical calculations. Transition State ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 27 | Electronic Excitations in Carbon Nanostructures: Building-Block Approach | ||
|
Summary: -Block Approach #12;Interpolation Method full ab-initio for `graphite' (d = 2 · d0) 1. ground-state calculation... -loss spectrum S(q, ) = -1 Im (qq, ) R. Hambach Building-Block Approach #12;Interpolation Method full ab-initio... -Block Approach #12;Ab-Initio Calculations for Graphene ... |
|||
|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
|||
|
Collection: Materials Science |
|||
| 28 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
|
Summary: -empirical method does not include 2-centre exchange integrals whereas the ab initio approach attempts to handle... such effects in a reasonably sophisticated way. Therefore the predictions of the ab initio method... complicated molecular structure. We have performed ... |
|||
|
Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Materials Science |
|||
| 29 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
|
Summary: ab initio methods. There are two commonly used computational approaches introduced in previous... PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 30 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
|
Summary: were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ... |
|||
|
Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
|||
|
Collection: Chemistry |
|||
| 31 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
|
Summary: . Ab initio methods have been used exten- sively to calculate energies of different configurations... is in general suppressed.17,18 One difficulty related to the use of ab initio Hamilton dynamical methods... were calculated using high quality DFT ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 32 | Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins | ||
|
Summary: . Later in the Methods section, we show that [p] can be large relative to ab initio energy differences... * 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 define ... |
|||
|
Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
|||
|
Collection: Biotechnology ; Biology and Medicine |
|||
| 33 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
|
Summary: the most elementary chemical explanations based on electron shells to those based on ab initio methods... -empirical methods.4 To some other experts the meaning of the term ab initio is rather clear cut. Their response... out that even the integrals need not be ... |
|||
|
Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
|||
|
Collection: Multidisciplinary Databases and Resources ; Chemistry |
|||
| 34 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
|
Summary: potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ... |
|||
|
Source: Herbert, John - Department of Chemistry, Ohio State University |
|||
|
Collection: Chemistry |
|||
| 35 | A STUDY ON 4-(E)-AMINO-3-[(E)-4-NITROPHENYLAZO]-3-PENTEN-2-ONE AND OTHER RELATED AZOENAMINONES IN CRYSTALLINE STATE | ||
|
Summary: -nitrophenylazo]-3-penten-2-one were studied by ab initio, structural chemometric methods. These compounds in free... , Goiânia GO, 74001-970, Brazil Palavras-Chaves: ab initio, molecular and crystal structure, chemometrics |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 36 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
|
Summary: that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... are immediately possible. The orbitals play a second role in ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 37 | GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at | ||
|
Summary: are based on the well estab- lished DFT methods used in virtually all ab initio investi- gations of solid... and the ab initio lattice vibrational frequencies, which we calculate by the small-displacement method... will clearly not suffice. We meet this challenge by ... |
|||
|
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 |
|||
| 38 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
|
Summary: al., 2003]. 3. Integration of Ab Initio Methods with ADMD ADMD seeks dynamic pathways of an N... of atomic interaction, the van der Waals interaction should be implemented into the ab initio method... . In this paper, we extended the method to ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology |
|||
|
Collection: Materials Science |
|||
| 39 | AUGUSTUS as EST-, mRNA and protein-based Method | ||
|
Summary: ¡ and a random set of hints ¢ . P £¤ ¥ ¦¨§ © ¥ § ¥ ¥ P £¤ ¥ ¦§ © ¥ as in ab initio AUGUSTUS P... in the ab initio model. Malus effect: Gene structures with exons which are not supported by hints become... less likely than in the ab initio ... |
|||
|
Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
|||
|
Collection: Biotechnology |
|||
| 40 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
|
Summary: Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 41 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
|
Summary: methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... by all the ab initio points. Weighted methods include the modified Shepard interpolation method9... ,10,11,12 and the interpolated moving ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 42 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
|
Summary: methods for fitting analytic PESs. The levels of electronic structure theory required to make ab initio... by all the ab initio points. Weighted methods include the modified Shepard interpolation method9... ,10,11,12 and the interpolated moving ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 43 | Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009) | ||
|
Summary: calculation methods, were given from the theory side. Examples of the use of ab initio calculations... are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... was to direct the potential of the ab ... |
|||
|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
|||
|
Collection: Physics ; Materials Science |
|||
| 44 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
|
Summary: temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, consistent with some of the experi- mental measurements. Our entirely ab initio methods should... ... |
|||
|
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 |
|||
| 45 | Improved Density Functionals for Water University of Minnesota | ||
|
Summary: to highly accurate ab initio data for a set of 28 water dimers and 8 water trimers, in order to assess... and Monte Carlo methods, to better understand the structure and properties of liquid water and ice. Recent... costly, and often, less accurate, methods. We have compared a series of 25 density functional ... |
|||
|
Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota |
|||
|
Collection: Chemistry |
|||
| 46 | 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: molecular dynamics methods, and useful insights have been obtained thereby, applications of ab initio... , pressure, and pair-correlation func- tions of the liquid phase. III. NUMERICAL METHODS A. Ab initio... to the ab initio ... |
|||
|
Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
|||
|
Collection: Physics ; Chemistry |
|||
| 47 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
|
Summary: conclusions are given in Section 5. 2. Ab initio methods and codes: Overview, qualification, and examples... augmented wave (PAW) method [22]. It is implemented in several simulation packages such as Vienna Ab-initio... on inorganic materials in the solid state. In a first part, after a ... |
|||
|
Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
|||
|
Collection: Materials Science |
|||
| 48 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
|
Summary: peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... molecule interaction energies by using fully quantum ab initio methods that are otherwise impossible. The success... quantum mechani- cal or ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 49 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
|
Summary: . Computational methods and CPUtime The ab initio computations and analysis of errors largely follow the methods... An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio... to be acces sible experimentally. A new set of 23 ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 50 | Complementary approaches to the ab initio calculation of melting properties | ||
|
Summary: of melting properties28 from ab initio methods based on density-functional theory DFT .15 In DFT, the total... 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 |
|||
| 51 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
|
Summary: range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... to extended {311} defects is derived from the ab ... |
|||
|
Source: Wilkins, John - Department of Physics, Ohio State University |
|||
|
Collection: Materials Science ; Physics |
|||
| 52 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
|
Summary: in § II D 1). B. Ab initio computations and analysis 1. Computational methods and CPU-time The ab initio... An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 53 | 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 |
|||
| 54 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
|
Summary: quantitative information from ab initio calculations. Two different methods based on ab initio calculations... Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 55 | W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390 | ||
|
Summary: -based and ab initio methods. The preli- minary version of the server was ranked among the top domain prediction... . These methods can be roughly classified into four categories: template-based methods (610), ab initio (template... -free) ... |
|||
|
Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 56 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
|
Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
|||
|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
|||
|
Collection: Materials Science |
|||
| 57 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
|
Summary: mechanical methods, so below we outline the essential ab initio techniques used in our studies. We... be calculated ab initio, by standard methods such as the small-displacement method (Kresse et al. 1995). Having... at Edinburgh were the first ... |
|||
|
Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences |
|||
| 58 | Nanoscience on High Performance Computers: From Methods to Codes to Applications | ||
|
Summary: , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass method Challenge for computational nanoscience. Ab ... |
|||
|
Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 59 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
|
Summary: mechanical methods, so below we outline the essential ab initio techniques used in our studies. We... frequencies of a lattice can be calculated ab initio, by standard methods such as the small... at Edinburgh were the rst in which fully 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 |
|||
| 60 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
|
Summary: in all complexes studied so far by the ab initio method, RgCl and RgO, RgO . The Heiltler London... Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 61 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
|
Summary: , however, have demonstrated the high accuracy of ab initio methods.1719 In particular, in our previous... and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 62 | List of publications (status: principal scientist1 | ||
|
Summary: . Vorlaufer Ab initio optical properties of tribological/engineering surfaces Tribol. Lett. 39, 39 (2010). 3... . Szunyogh, and P. Weinberger Abinitio magnetooptical properties of bcc Ni/Ni(100) Phys. Rev. B 77, 064420... (2007). 2. A. Vernes Ab initio magnetooptical Kerr spectra for ... |
|||
|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
|||
|
Collection: Physics ; Materials Science |
|||
| 63 | Knowledge discovery using data mined from Nuclear Magnetic | ||
|
Summary: cyberinfrastructure · Method Solid State ab initio calculations Nuclear Magnetic Resonance (NMR) Support Vector... · Goal of ab initio methods is to calculate physical properties we may measure by some experimental... intensive work including simulation, ... |
|||
|
Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 64 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
|
Summary: and application of ab initio and DFT methods, full ab initio or quantum mechanical calculation is typically... the water molecule and individual protein fragments are then calculated using desired ab initio methods... the ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 65 | 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: , choice of ab initio method, and split between core and valence states. At present, ab initio dynamical... -size effects, choice of ab initio method, and other technical factors. ACKNOWLEDGMENTS The work of D... IRON A. A ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 66 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
|
Summary: the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab initio method, which is derived from the Born-Oppenheimer approximation, is pre- cise... ... |
|||
|
Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 67 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
|
Summary: computations and analysis 1. Computational methods and CPU-time The ab initio computations and analysis... coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 68 | 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... simulations Significance Accurate models and simulation ... |
|||
|
Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory |
|||
|
Collection: Materials Science |
|||
| 69 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
|
Summary: be obtained from phonon frequencies computed by standard DFT methods.511 The ab initio treatment of liquid... to treat phase equilibria, including melting properties, by completely ab initio methods. We report here... ,26 on the high-pressure melting of Fe employed ... |
|||
|
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 |
|||
| 70 | Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals | ||
|
Summary: energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio methods... by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... . All ab-initio calculations in this work are carried out with VASP [57], using the Projector Augmented |
|||
|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
|||
|
Collection: Physics |
|||
| 71 | The Reaction Path in Chemistry: Current Approaches and Perspectives | ||
|
Summary: concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen... . There is an excellent review of geometric optimization ... |
|||
|
Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
|||
|
Collection: Mathematics |
|||
| 72 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
|
Summary: . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... overcome these limitations. Recently, researchers have developed a novel ab initio MD method called... when compared against ab ... |
|||
|
Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
|||
|
Collection: Chemistry |
|||
| 73 | ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois | ||
|
Summary: and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential |
|||
|
Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center |
|||
|
Collection: Biology and Medicine ; Environmental Sciences and Ecology |
|||
| 74 | Curriculum Vitae Elisa Liberatore | ||
|
Summary: -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... with a recent work of McMahon and Ceperley, using the Ab Initio Random Structure Search method and DFT energies... and from ab ... |
|||
|
Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group |
|||
|
Collection: Physics |
|||
| 75 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
|
Summary: structure calculations can then be performed using ab initio methods [1, 2, 3, 4, 5]. Still, investigating... hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 76 | Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data | ||
|
Summary: is technically feasible [6]. Our ab initio methods employ density function- al theory (DFT) implemented using... Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 ... |
|||
|
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 |
|||
| 77 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
|
Summary: Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 78 | Dec 2, 3, 4, 2009 Theory days | ||
|
Summary: /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... from Ab Initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations 11:00 - 11... :00 : E. Dumont (ENS, Lyon) What can hybrid ... |
|||
|
Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
|||
|
Collection: Physics |
|||
| 79 | Dec 2, 3, 4, 2009 Theory days | ||
|
Summary: /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab Initio and hybrid quantum mechanics... methods tell us about electron ... |
|||
|
Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
|||
|
Collection: Physics |
|||
| 80 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
|
Summary: demonstrate that ab initio methods are powerful for understanding the fundamental physics of electron emitting... are a coating's impact on and its overall stability under cathode operating conditions. Ab initio methods can... initio ... |
|||
|
Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 81 | Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | ||
|
Summary: curves are computed using the MFCC method at various ab initio levels for a number of interaction... not be extended to protein sys- tems. These standard ab initio methods such as Hartree Fock HF or density... different ab ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 82 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
|
Summary: . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 Constant... . In the simulation we use both the classical and ab-initio MD methods. With classical MD, we calculate the (10, 10... shape. In the ab-initio method, we ... |
|||
|
Source: Gong, Xingao - Department of Physics, Fudan University |
|||
|
Collection: Materials Science ; Physics |
|||
| 83 | PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys | ||
|
Summary: Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University |
|||
|
Collection: Materials Science |
|||
| 84 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
|
Summary: methods21 to evaluate the free energy. The crucial input from ab initio calculations is the interaction... Carlo Methods in Ab Initio Quantum Chemistry (World Scienti®c, Singapore, 1994). 28. Rajagopal, G... .pondaven@univ-brest.fr). ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Materials Science ; Geosciences |
|||
| 85 | This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a | ||
|
Summary: the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... and neural networks. There are many protein disorder predictors that make use of ab initio methods... ab initio ... |
|||
|
Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 86 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
|
Summary: fitting, interest in using ab initio methods has grown in recent years as a result of the increased... is not as computationally trivial as the Shepard method. However, IMLS directly fits the ab initio potentials, instead... of less than 1 kcal/mol with ~1350 ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 87 | Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder | ||
|
Summary: in materials science and a key early step in computational materials design. Ab initio simulation methods... Hamiltonian to calculate the energies. Unfortunately, ab initio methods can only examine a very limited number... . In this paper we discuss a ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 88 | Recursive Protein Structure Jianlin Cheng, PhD | ||
|
Summary: ;Template-Free (Ab Initio) Modeling Dill & Chan, 1997 Protein Structure Space Native Structure #12;Template... Structure Template-based modeling (GDT-TS = 0.34) Template-based + Ab Initio (GDT-TS = 0.39) #12;Native... Structure Template-based modeling (GDT-TS = 0.34) Template-based + ... |
|||
|
Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 89 | 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: .; Heats of formation of SiHmFn calculated by ab initio molecular orbital methods. J. Chem. Phys. 1990, 92... methods. J. Phys. Chem. 1993, 97, 8732-8735. 156. Su, M.- D.; Schlegel, H. B.; An ab initio MO study... .; Wolfe, S.; Mislow, K.; Ab ... |
|||
|
Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
|||
|
Collection: Chemistry |
|||
| 90 | Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F. | ||
|
Summary: Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ... |
|||
|
Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
|||
|
Collection: Physics |
|||
| 91 | COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application | ||
|
Summary: force ab initio calcula- tions using standard quantum chemistry methods. Standard applications of ab... of methods have been proposed to compute interac- tion energy of large molecules fully ab initio,6... license or copyright, see ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 92 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
|
Summary: of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... ) on the accuracy of our method in the Mg-X systems studied here is provided by the ratio of exact ab initio... to be accurately studied by HT ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 93 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
|
Summary: the density functional theory [4], one of the most successful ab initio methods able to deal with transition... of ab initio methods is their large computational demand, which restrains their use to relatively small... general ab ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 94 | An Overview of Protein Structure Prediction: From Homology to Ab Initio | ||
|
Summary: to the structures. Ab Initio methods: When no suitable structure templates can be found, Ab Initio methods can... , most Ab Initio prediction methods use reduced representations of the protein to limit... ... |
|||
|
Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
|||
|
Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
|||
| 95 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
|
Summary: Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... ) q ) -C (CJC )-1 Cv (9) q ) -J-1 v q ) -C (CJC )-1 Cv (10) Parameterization from ... |
|||
|
Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University |
|||
|
Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics |
|||
| 96 | Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson | ||
|
Summary: present calculations we employ the ab initio rela- tivistic many-body method 8 , which takes into account... 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 |
|||
| 97 | A HCN and HNC Linelist for Astronomy. | ||
|
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 ... |
|||
|
Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
|||
|
Collection: Physics |
|||
| 98 | 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... under Earth's core conditions are calculated using ab initio methods. In fact, the work itself was based... and temperatures relevant to the Earth's core. ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 99 | Use of Text Mining for Protein Structure Prediction and Functional Annotation in Lack of Sequence Homology | ||
|
Summary: to be developed. Ab-initio structure predic- tion and comparison is a method some of us pursued previously... used ab-initio structure prediction method. Results: We report two results: first, the literature... to confirm ab-initio structure prediction based annotations by other means. ... |
|||
|
Source: Rocha, Luis - School of Informatics, Indiana University |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 100 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
|
Summary: Here, we focus only on examples that seek to extend the length and time scales of ab initio methods. Ab... . The ability to handle bond formation and breaking, albeit more approximately than true ab initio methods... a "learn-on-the-fly" strategy. ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||