| Sample search results for: ab initio reconstruction |
| 1 | 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... Abstract We address the problem of the reconstruction of a continuous ... |
|||
|
Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester |
|||
|
Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences |
|||
| 2 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
|
Summary: AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 3 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
|
Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 4 | 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 |
|||
| 5 | 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 |
|||
| 6 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
|
Summary: for the reconstruction energy from ab initio calculations,56 and from empirical potential calculations us- ing the SW... and ab initio re- sults. Although the SW model gives the correct reconstructed configuration... , the reconstruction energy is ... |
|||
|
Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Materials Science ; Mathematics ; Physics |
|||
| 7 | 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 |
|||
| 8 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
|
Summary: hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 9 | 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 |
|||
| 10 | Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme | ||
|
Summary: , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... gezeigt sind. Fur diesen Primarkomplex bestehend aus Chromophor und Aminosauren sollen ab initio... durchgefuhrt worden, wenn auch mit leicht unterschiedlichen Ergebnissen [4--7]. Ab ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 11 | Prof. Dr. P. Entel Theoretische Tieftemperaturphysik Projekt: Molekulardynamik-Simulation mikroskopisch heterogener Systeme | ||
|
Summary: , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... ¨ur diesen Prim¨arkomplex bestehend aus Chromophor und Aminos¨auren sollen ab initio Molekulardynamik... 292 LYS 296 ASP 83 GLY 90 GLU 113 Abbildung 1: Ausgangskonfiguration f¨ur ab ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 12 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
|
Summary: general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 13 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 14 (2002) 1267312680 PII: S0953-8984(02)54141-2 | ||
|
Summary: (2002) 1267312680 PII: S0953-8984(02)54141-2 Ab initio prediction of the structure of glide set... The structures of the glide set partial dislocations in GaAs are predicted using an ab initio electronic... the stress field from a periodic array of edge dislocations within #12;Ab ... |
|||
|
Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley |
|||
|
Collection: Materials Science |
|||
| 14 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
|
Summary: , Ab initio molecular-dynamics study of defects on the reconstructed Si(001) surface, Physical Review... is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to compute ... |
|||
|
Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 15 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
|
Summary: Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be calculated easily using ab initio calculations and fitting ... |
|||
|
Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 16 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
|
Summary: Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... (GIXD), and (ii) computationally, by comparison with the results obtained from ab ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 17 | Protein Structure Analysis Iosif Vaisman | ||
|
Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
|||
|
Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
|||
|
Collection: Biotechnology |
|||
| 18 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
|
Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
|||
|
Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
|||
|
Collection: Biotechnology ; Computer Technologies and Information Sciences |
|||
| 19 | 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 |
|||
| 20 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
|
Summary: hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 21 | Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert | ||
|
Summary: initio calculations of density and bulk modulus for Mg-perovskite. Furthermore, ab initio... temperature and composition. To correctly predict ab initio calculations for the shear modulus of Mg... to be an inconsistency between ab initio and ... |
|||
|
Source: Deschamps, Frédéric - Institut für Geophysik, Eidgenössische Technische Hochschule Zürich (ETHZ); Utrecht, Universiteit - Faculty of Geosciences, Seismology Group |
|||
|
Collection: Geosciences |
|||
| 22 | Tight binding studies of strained Ge/Si(001) K. Li 1 , D.R. Bowler and M.J. Gillan | ||
|
Summary: mixing could not be substantial. In a recent detailed ab initio study of intermixing[14], it was shown... initio calculations of the (2 #2; N) reconstruction for sub-monolayer coverages of Ge, we gave detailed... ] and brie y above in Sec. 2.2. Considering the ab ... |
|||
|
Source: Bowler, David - Department of Physics and Astronomy, University College London |
|||
|
Collection: Materials Science |
|||
| 23 | Tight binding studies of strained Ge/Si(001) , D.R. Bowler and M.J. Gillan | ||
|
Summary: ], where we presented ab initio calculations of the (2 × N) reconstruction for sub-monolayer coverages... mixing could not be substantial. In a recent detailed ab initio study of intermixing[14], it was shown... than full ab initio theory; and ... |
|||
|
Source: Bowler, David - Department of Physics and Astronomy, University College London |
|||
|
Collection: Materials Science |
|||
| 24 | Curriculum Vitae of Michele Cascella, Ph.D. Present Address | ||
|
Summary: :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... position in "ab-initio molecular and materials modelling") · September 2006: First informal CMM QM |
|||
|
Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
|||
|
Collection: Biology and Medicine ; Chemistry |
|||
| 25 | AUGUSTUS as ab initio method Mario Stanke | ||
|
Summary: AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ... |
|||
|
Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
|||
|
Collection: Biotechnology |
|||
| 26 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
|
Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 27 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
|
Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Materials Science |
|||
| 28 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
|
Summary: Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... 1829~97!006243# I. INTRODUCTION MgO is an ionic crystal with the NaCl structure. There exist a number of ab initio... theoretical work, using both firstprinciples and shellmodel approaches. We con ducted ... |
|||
|
Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University |
|||
|
Collection: Physics |
|||
| 29 | Rustam Z. Khaliullin University of Zrich | ||
|
Summary: using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ab initio ... |
|||
|
Source: Swiss Center for Scientific Computing |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 30 | Materials Science and Engineering A309310 (2001) 129132 Point defect interaction with dislocations in silicon | ||
|
Summary: a combination of zero-temperature ab initio total energy calculations with finite temperature free... - bination of ab initio calculations for the zero-temperature energetics with classical molecular dynamics... . The ab initio calculations considered two distinct ... |
|||
|
Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 31 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
|
Summary: for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab initio level.3034 While these previous quantum mechanical studies... multiple adsorbates, require large scale simulations beyond the limitations of purely ... |
|||
|
Source: Batista, Victor S.- Department of Chemistry, Yale University |
|||
|
Collection: Chemistry |
|||
| 32 | J. Phys. III IYance 7 (1997) 1381-1387 JULY 1997~ PAGE 1381 An Ab Initio Study of the 90 Partial Dislocation Core | ||
|
Summary: J. Phys. III IYance 7 (1997) 1381-1387 JULY 1997~ PAGE 1381 An Ab Initio Study of the 90° Partial... of the partial 1. Introduction We describe here the first large scale self-consistent ab initio calculations... investigation into the structure and motion of the 90° partial dislocation using an ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 33 | Motif based Hessian matrix for ab initio geometry optimization of nanostructures | ||
|
Summary: Motif based Hessian matrix for ab initio geometry optimization of nanostructures Zhengji Zhao, Lin... of the nanosystem, can be used to accelerate ab initio atomic relaxations with speedups of 2 to 4 depending... #12;Atomic position relaxation is one of the most widely used features of a first principles ... |
|||
|
Source: Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 34 | Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean | ||
|
Summary: to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened by ab initio calculations showing... in the core. This was for three reasons: (1) ab ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Materials Science |
|||
| 35 | Ab initio optical properties of Si,,100... Maurizia Palummo, Giovanni Onida, and Rodolfo Del Sole | ||
|
Summary: Ab initio optical properties of Si,,100... Maurizia Palummo, Giovanni Onida, and Rodolfo Del Sole... of steps on the phase transi- tion leading to a long-range ordered c(4 2) structure. From ab initio... with the theoretical results. The purpose of this work is to produce a thorough ab ... |
|||
|
Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata |
|||
|
Collection: Materials Science ; Physics |
|||
| 36 | Stability of rocksalt polar surfaces: An ab initio study of MgO,,111... and NiO,,111... A. Wander,1 | ||
|
Summary: Stability of rocksalt polar surfaces: An ab initio study of MgO,,111... and NiO,,111... A. Wander,1... been studied using ab initio all electron total energy calculations, employing local basis sets... stabilization mechanisms for the MgO 111 and NiO 111 surfaces are investigated with ab ... |
|||
|
Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London |
|||
|
Collection: Materials Science |
|||
| 37 | Halide adsorption on single-crystal silver substrates: dynamic | ||
|
Summary: Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12 |
|||
|
Source: Rikvold, Per Arne - Department of Physics, Florida State University |
|||
|
Collection: Physics |
|||
| 38 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
|
Summary: Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum |
|||
|
Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 39 | University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM | ||
|
Summary: Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard |
|||
|
Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
|||
|
Collection: Chemistry |
|||
| 40 | A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 | ||
|
Summary: A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that use experimental and ab initio data, generated in this study using the Full Potential Augmented Plane... . Results of these calculations are compared with experimental and ab ... |
|||
|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science |
|||
| 41 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
|
Summary: , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of ... |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 42 | Ab Initio Insights on the Shapes of Platinum Nanocatalysts | ||
|
Summary: be attributed to the considerable sur- face and core reconstruction of small crystals al- lowed in ab initio... Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 43 | Reconstruction energies of partial dislocations in cubic semiconductors S. P. Beckman* | ||
|
Summary: such that the SP reconstruction is preferred.8 If higher accuracy ab initio calculations corrobo- rate... by ab initio methods are also plotted. RECONSTRUCTION ENERGIES OF PARTIAL... PHYSICAL REVIEW B 76... for studying defect bonds.3 In the early 1990s, ... |
|||
|
Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley |
|||
|
Collection: Materials Science |
|||
| 44 | CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear | ||
|
Summary: . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 45 | 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 |
|||
| 46 | Stability of strained H:Si,,105... and H:Ge,,105... surfaces Cristian V. Ciobanua | ||
|
Summary: . On general grounds, observation a appears consistent with ab initio calculations5 which estimate... and 001 upon hydrogenation. The ab initio binding energy of the GeH bond15 is 2.83 eV, only slightly... adsorption, which explains the smaller increase in the stress components for germanium. ... |
|||
|
Source: Ciobanu, Cristian - Division of Engineering, Colorado School of Mines |
|||
|
Collection: Engineering |
|||
| 47 | Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering, and Structure | ||
|
Summary: Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering... and new fold categories. For a few targets (T0110 is probably the best example), the ab initio method... proteins, ab initio protein structure assembly becomes ... |
|||
|
Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
|||
|
Collection: Biology and Medicine ; Biotechnology ; Chemistry |
|||
| 48 | 1. Phys.: Condens. Malter 7 (1995)577-584. Printed in the UK Structuralpropertiesof siliconclusters: an empirical | ||
|
Summary: the ab initio molecular dynamics relaxes ions and electrons simultaneously, the calculations become too... different from the ab initio results [12]. Consequently the experimental results on clusters cannot... ,asfollow. Comparing the bond angle distribution of silicon clusters obtained from SW-potential and ... |
|||
|
Source: Gong, Xingao - Department of Physics, Fudan University |
|||
|
Collection: Materials Science ; Physics |
|||
| 49 | New Light on Disordered Ensembles: Ab Initio Structure Determination of One Particle from Scattering Fluctuations of Many Copies | ||
|
Summary: report on the first experimental ab initio reconstruction of an image of a single particle from... present in the angular correlations allows for an ab initio reconstruction free of the modeling... and a priori assumptions. We demonstrate here ab ... |
|||
|
Source: Saldin, Dilano - Department of Physics, University of Wisconsin-Milwaukee |
|||
|
Collection: Physics |
|||
| 50 | letters to nature 934 NATURE |VOL 411 |21 JUNE 2001 |www.nature.com | ||
|
Summary: ®nite-temperature ab initio molecular dynamics simulations2,3 of the elastic properties of MgSiO3... ,000 km, and possibly over 2,000 K at the core±mantle boundary. Ab initio molecular dynamics, pioneered... expansion10 , and elastic prop- erties. Calculations of elastic constants of materials using ... |
|||
|
Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 51 | Physics of the Earth and Planetary Interiors 170 (2008) 5259 Contents lists available at ScienceDirect | ||
|
Summary: : Bcc iron Earth's core Phase stability Ab initio calculations Tetragonal strain a b s t r a c... ab initio free energy calculations at core pressures and temperatures performed on bcc iron... the effect of temperature is included using ab initio molecular dynam- ics ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 52 | Ab initio calculation of second-harmonic-generation at the Si,,100... surface Bernardo S. Mendoza* | ||
|
Summary: Ab initio calculation of second-harmonic-generation at the Si,,100... surface Bernardo S. Mendoza... . For this reason, ab initio approaches, where the electronic structure is consistently calculated within DFT- LDA... in the reflectance anisotropy of Si 100 .8 In this paper we apply the ... |
|||
|
Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata |
|||
|
Collection: Materials Science ; Physics |
|||
| 53 | Ab initio prediction of metabolic networks using Fourier transform mass spectrometry data | ||
|
Summary: Ab initio prediction of metabolic networks using Fourier transform mass spectrometry data Rainer... that this enhanced mass accuracy can be exploited to predict large metabolic networks ab initio, based only... observed molecules uniquely and accurately in comprehensive metabolic networks that are generated ... |
|||
|
Source: Breitling, Rainer - Groningen Bioinformatics Centre, Rijksuniversiteit Groningen |
|||
|
Collection: Biology and Medicine ; Biotechnology |
|||
| 54 | Temperature-dependent multilayer relaxation of clean and hydrogen-dosed Nb(100) D. Lacina and J. L. Erskine | ||
|
Summary: ab initio calcu- lations that explore the electronic, vibrational, and structural properties of bulk... . The results are relevant to recent ab initio calculations of surface properties of reactive transition metal... was stimulated by systematic inconsistencies30,31 between top-layer relaxation obtained from ... |
|||
|
Source: Erskine, James L. - Department of Physics, University of Texas at Austin |
|||
|
Collection: Materials Science ; Physics |
|||
| 55 | Highly optimized tight-binding model of silicon Thomas J. Lenosky, Joel D. Kress, Inhee Kwon, and Arthur F. Voter | ||
|
Summary: a numerical procedure, the spline parameters were fit to simultaneously optimize agreement with ab initio... properties.15 In con- trast, first-principles, or ab initio, methods can be quite ac- curate, but are limited... methods. Compared with ab initio methods it ... |
|||
|
Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University |
|||
|
Collection: Materials Science |
|||
| 56 | The Structure of Intrinsic Stacking Faults in GaAs S. P. Beckman | ||
|
Summary: ]. The effect of Be and Ga segregation to an intrinsic stacking fault has been studied with ab initio methods... is enriched with Be and Ga [2]. In this paper, the bonds at the stack- ing fault are examined by ab initio... total energy methods. METHODS The energies are calculated using the ... |
|||
|
Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley |
|||
|
Collection: Materials Science |
|||
| 57 | hal-00170990,version1-11Sep2007 Undissociated screw dislocations in silicon: Calculations of core | ||
|
Summary: small cells. We considered computational cells ranging from (40 × 84 × 3) to (6 × 12 × 3). For ab initio... in table 2. The energy differences show that with ab initio and all potentials but SW, A is the most stable... A by using the SW potential. B is obtained as the second choice with ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 58 | Surface core-level shifts at vicinal tungsten surfaces Xubing Zhou and J. L. Erskine | ||
|
Summary: -state shifts from ab initio calculations of surface core-level shifts and confirm general trends associated... are in good agreement: tight-binding1 and ab initio4 results both predict S1 atom core-level shifts of 0... , and more specifically test ab initio ... |
|||
|
Source: Erskine, James L. - Department of Physics, University of Texas at Austin |
|||
|
Collection: Materials Science ; Physics |
|||
| 59 | hal-00171004,version1-11Sep2007 Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001) | ||
|
Summary: small enough to make an ab initio computation affordable. As far as we know, few studies have been... in a letter the most strik- ing results of the first ab initio study of the SiC/Si(001) interface.12 Here, we... -locality for C.18 We used a cal- culated Si lattice parameter of 5.401 °A, consistent with ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 60 | www.sciencemag.org/cgi/content/full/312/5777/1199/DC1 Supporting Online Material for | ||
|
Summary: , which are in an excellent agreement with the results obtained from ab initio calculations. At the same... time, the DFTB method being computationally less expensive than the ab initio approach, makes... , as the system frequently got stuck in metastable configurations as double vacancies did not ... |
|||
|
Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki |
|||
|
Collection: Materials Science |
|||
| 61 | Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces | ||
|
Summary: - anagi's work was followed by a series of theoretical calculations, including ab initio cluster... Sarma12), and large- scale fully periodic ab initio calculations (Brommer et al.16 andStichetal.20... species from the gas phase. This development will require four major steps: (1) ab ... |
|||
|
Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
|||
|
Collection: Materials Science |
|||
| 62 | 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 |
|||
| 63 | Reconstructing symmetric images from their undersampled Fourier intensities | ||
|
Summary: algorithm described in this paper has been successful in ab initio reconstruction of this virus structure... lend support to the possibility of ab initio phase retrieval in mac- romolecular crystallography when... , ab initio (i.e., without any ... |
|||
|
Source: Millane, Rick - Department of Electrical and Computer Engineering, University of Canterbury |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 64 | OSI VIII 2009 1/11 Robert Ehlert, Jinhee Kwon and Michael C. Downer | ||
|
Summary: the available wavelength range terrace terrace step #12;OSI VIII 2009 7/11 ab-initio calculations for RAS have... microscopic origin of RAS/SHG #12;OSI VIII 2009 8/11 ab initio DFT calculation provides input structure... (SBHM) using ab- initio structure calculation fits SHG data with ... |
|||
|
Source: Shvets, Gennady - Department of Physics, University of Texas at Austin |
|||
|
Collection: Plasma Physics and Fusion ; Physics |
|||
| 65 | Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker* | ||
|
Summary: Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker... of the ROSETTA method for ab initio protein structure prediction. Models were generated for two independently... protein. These results suggest that ab initio ... |
|||
|
Source: Baker, David - Center for Nanotechnology and NanoTechnology & Department of Biochemistry, University of Washington at Seattle |
|||
|
Collection: Chemistry ; Biotechnology |
|||
| 66 | BIOINFORMATICS Vol. 20 Suppl. 1 2004, pages i248i256 | ||
|
Summary: of our ab initio reconstructed net- work and identify the reconstructed regulators, we compared... regulatory networks ab initio. We applied our methods to data from the yeast cell cycle regulation sys- tem... architecture, as well as successfully learn a complex ... |
|||
|
Source: Babu, M. Madan - Laboratory of Molecular Biology, MRC; Needleman, Daniel - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Biology and Medicine ; Biotechnology |
|||
| 67 | J. Phys. Chem. 1981, 85, 1662-1666 -CHO t CHO | ||
|
Summary: . Analysis of Core Potential Renormalization. Consider the overlap of the ab initio valence orbitals on two... while including relativistic effects. In the process of smoothingthe ab initio orbitals, we necessarily... -valence interactions. As a result, the ydobtained by using ab ... |
|||
|
Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
|||
|
Collection: Materials Science |
|||
| 68 | NANOEXC2004 CONFERENCE Programme, Abstracts, and Participants List of the conference | ||
|
Summary: of Optical Constants from UV-X- rays 11:50-12:10 G.P. Brivio Ab initio treatment of adatom Auger decays 12... * 16:00-16:40 E.K.U. Gross Ab-initio theory of superconductivity 16:40-17:00 E. Chulkov Electron... of crystalline and amorphous transition metal oxides and silicates 11:50-12:10 L. Dash Ab ... |
|||
|
Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata |
|||
|
Collection: Materials Science ; Physics |
|||
| 69 | Ab initio calculation of binding and diffusion of a Ga adatom on the GaAs ,,001...-c,,4 4... surface J. G. LePage | ||
|
Summary: Ab initio calculation of binding and diffusion of a Ga adatom on the GaAs ,,001...-c,,4 4... . INTRODUCTION We present the results of an ab initio investigation of the behavior of an adatom... Carlo simulations by using ab initio techniques to generate diffusion ... |
|||
|
Source: Wilkins, John - Department of Physics, Ohio State University |
|||
|
Collection: Materials Science ; Physics |
|||
| 70 | Recent Developments in ab initio Thermodynamics | ||
|
Summary: Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871879, 2000 Key words: ab initio; free ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 71 | Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean | ||
|
Summary: to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... by ab initio calculations showing the existence of an appreciable magnetic moment in b.c.c.-Fe at Earth... as a candidate for the stable phase of Fe in the core. This was for three reasons: (1) ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 72 | Piezoelectric constants for ZnO calculated using classical polarizable coreshell potentials This article has been downloaded from IOPscience. Please scroll down to see the full text article. | ||
|
Summary: are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio... 19], there has been extensive work in using various ab initio calculation techniques, and in particular density... .00 15.52 The limitations of ab initio approaches ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology |
|||
|
Collection: Materials Science |
|||
| 73 | Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub | ||
|
Summary: Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 74 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
|
Summary: New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 75 | Predicting Interresidue Contacts Using Templates and Pathways | ||
|
Summary: potentials then were used to evaluate these templates. An ab initio method based on the target contact... and ab initio methods were combined to produce accurate, protein-like contact maps. Pathways sometimes... targets are dis- cussed. Also included is a brief update on the quality of fully automated ... |
|||
|
Source: Bystroff, Chris - Department of Biology, Rensselaer Polytechnic Institute |
|||
|
Collection: Biotechnology ; Biology and Medicine |
|||
| 76 | Spectroscopic imaging of electron energy loss spectra using ab initio data and function field visualization | ||
|
Summary: Spectroscopic imaging of electron energy loss spectra using ab initio data and function field... .72.J- Keywords: EELS ELNES Spectral imaging Ab initio Si defect a b s t r a c t We have devised... a technique for spectral imaging using accurate ab initio electron ... |
|||
|
Source: Pennycook, Steve - Materials Science and Technology Division, Oak Ridge National Laboratory |
|||
|
Collection: Materials Science |
|||
| 77 | The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide Shaoyi Jiang, Rawls Frazier, Elaine S. Yamaguchi, Mario Blanco, Siddharth Dasgupta, | ||
|
Summary: ) surface of R-Fe2O3] using the MSX force field (FF) based on ab initio quantum chemistry (QC) calculations... energies, and vibrational frequencies from ab initio calculations on simple clusters are used... reported structural and vibrational analyses of ZnDTP molecules from ab ... |
|||
|
Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
|||
|
Collection: Materials Science |
|||
| 78 | Ab-initio HRTEM simulations of {111} Ag-MgO interfaces | ||
|
Summary: Chapter 6 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces In this chapter, first principle... of first principles calculations was carried 1 3,4 5 5 6 7 #12;Ab-initio HRTEM simulation of {111} Ag... and are therefore not suitable for the present comparison with Ab-initio HRTEM simulations. 3 4 3 11 12 13,14 15 4 3 |
|||
|
Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
|||
|
Collection: Biology and Medicine ; Environmental Sciences and Ecology |
|||
| 79 | Ab initio study of the surface properties and ideal strength of (100) silicon thin films Yoshitaka Umeno,1,2, | ||
|
Summary: Ab initio study of the surface properties and ideal strength of (100) silicon thin films Yoshitaka... structural strength," and conduct precise evaluation by ab initio calculations. In this study, we investigate... strength of a surface. We carry out ab initio tensile ... |
|||
|
Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Physics |
|||
| 80 | 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 ... |
|||
|
Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 81 | ELECTRONIC STRUCTURE OF SI(111): SN-( AN AB INITIO STUDY | ||
|
Summary: ELECTRONIC STRUCTURE OF SI(111): SN-( 3 × 3) R 30 : AN AB INITIO STUDY R. SPETTMANN AND P. ENTEL... of Sn on Si(111) have been investigated by means of ab initio molecular dynamics simulations... in the diamond structure on Si(111). The present paper contains first accompanying ab ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 82 | VOLUME 77, NUMBER 8 P H Y S I C A L R E V I E W L E T T E R S 19 AUGUST 1996 Structure, Barriers, and Relaxation Mechanisms of Kinks | ||
|
Summary: [4]. It is thus exciting to find that ab initio methods are approaching the point of address- ing... the application of ab initio techniques is still computationally prohibitive. Thus, there is a pressing need... with the TB calculations in Ref. [5]. Our results also compare favorably with the ... |
|||
|
Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University |
|||
|
Collection: Physics ; Materials Science |
|||
| 83 | arXiv:cond-mat/00081358Aug2000 Models of core reconstruction for the 90 | ||
|
Summary: proposed double-period core structures. Ab initio and tight-binding results on the core energies... eliminated, and all the atoms are fourfold coordinated. Ab initio and tight-binding calculations have... materials, as shown by the ab initio and tight-binding total ... |
|||
|
Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University |
|||
|
Collection: Physics ; Materials Science |
|||
| 84 | 400 Surface Science 110 (1981) 400-414 North-Holland Publishing Company | ||
|
Summary: of these atoms with ab initio effective potentials #12;CA. Swam et al. / Reconstruction of the (1 IO) surface 403... for publication 2 June 1981 We have used ab initio quantum chemical methods to determine the structure... enable one to accurately calculate ab ... |
|||
|
Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
|||
|
Collection: Materials Science |
|||
| 85 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
|
Summary: Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 86 | Environment-dependent interatomic potential for bulk silicon Martin Z. Bazant and Efthimios Kaxiras | ||
|
Summary: and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two... , making an ab initio description untenable. A pos- sible alternative for these cases might be empirical... interatomic potential. Recent theoretical advances used in deriving our model from ... |
|||
|
Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Materials Science ; Mathematics ; Physics |
|||
| 87 | Irreversibility of the pressure-induced phase transition of quartz and the relation between three hypothetical post-quartz phases | ||
|
Summary: not yet been supported by ab initio calculations. In this paper, we intend to address these three central... model potential devel- oped recently by Tangney and Scandolo,17 as well as by ab initio calculations. II... with experimental data for all quantities and phases that were tested. Last, ... |
|||
|
Source: Müser, Martin H. - Department of Applied Mathematics, University of Western Ontario |
|||
|
Collection: Materials Science ; Mathematics |
|||
| 88 | Cubic SiC Surface Structure Studied by X-Ray Diffraction | ||
|
Summary: (TAAD) model proposed on the basis of ab-initio calculations: the reconstruction is made of 3 Si planes... ) a two adlayer asymmetric dimer model -TAADM (TAADM = ADRM 2x3 + DDRM) predicted by ab-initio... : GIXRD, SiC, Surface, Reconstruction, Atomic Structure, X-Ray Diffraction Abstract. In this paper, we use |
|||
|
Source: Chiang, Shirley - Department of Physics, University of Arizona |
|||
|
Collection: Materials Science |
|||
| 89 | VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces | ||
|
Summary: VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ... |
|||
|
Source: Complex Systems Theory Preprint/Reprint Server |
|||
|
Collection: Materials Science |
|||
| 90 | Data Mining and Knowledge Discovery, 13, 110, 2006 c 2006 Springer Science + Business Media, LLC. Manufactured in the United States. | ||
|
Summary: ) and was ranked among the top ab initio domain predictors. The DOMpro server, software, and dataset are available... , especially ab initio prediction, can be improved by segmenting the protein using the putative domain... -template based (ab initio) methods (Bryson et ... |
|||
|
Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 91 | Improving the Quality of HCN/HNC and H13CN Data. | ||
|
Summary: , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ... |
|||
|
Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
|||
|
Collection: Physics |
|||
| 92 | Principles of Computational Chemistry Dr. Stacey Wetmore | ||
|
Summary: and properties of molecules. The theory behind techniques based on ab initio and density functional theory |
|||
|
Source: Seldin, Jonathan P. - Department of Mathematics and Computer Science, University of Lethbridge |
|||
|
Collection: Mathematics |
|||
| 93 | Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures | ||
|
Summary: the flexoelectric constants values determined from ab initio calculations and those obtained from experimental data... . For example, in the case of BaTiO3 BT , the flexoelectric constants estimated from ab initio calculations4... , the existence of such a large discrepancy between the ab ... |
|||
|
Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston |
|||
|
Collection: Materials Science ; Engineering |
|||
| 94 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
|
Summary: . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ... |
|||
|
Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 95 | 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 |
|||
| 96 | Reproduced with permission of the copyright owner. Further reproduction prohibited without permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER | ||
|
Summary: permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER Hongyi Zhou; Jeffrey Skolnick |
|||
|
Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
|||
|
Collection: Chemistry ; Biology and Medicine |
|||
| 97 | "Probing the Molecular and Chemical Properties of Acids at Water Surfaces" | ||
|
Summary: . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular |
|||
|
Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon |
|||
|
Collection: Chemistry |
|||
| 98 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
|
Summary: 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 www.elsevier.nlrlocatercplett Ab initio... energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry... out quantum dynamics calculation directly from pre-calculated ab ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 99 | VOLUME 84, NUMBER 25 P H Y S I C A L R E V I E W L E T T E R S 19 JUNE 2000 Structure and Energy of the 90 Partial Dislocation in Diamond: A Combined Ab Initio | ||
|
Summary: of the 90± Partial Dislocation in Diamond: A Combined Ab Initio and Elasticity Theory Analysis X. Blase,1 4... in diamond is studied within isotropic elasticity theory and ab initio total energy calculations. The double... states. The analysis of the ab initio ... |
|||
|
Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley |
|||
|
Collection: Materials Science |
|||
| 100 | Gnomon NCBI eukaryotic gene prediction A. Souvorov , Y. Kapustin, B. Kiryutin, V. Chetvernin, | ||
|
Summary: as a dashed line) will be reconstructed later either by Chainer using other alignments or by Gnomon ab initio... of homology searching with ab initio modeling. The use of ab initio is threefold: a) we use ab ... |
|||
|
Source: Levin, Judith G. - Laboratory of Molecular Genetics, National Institutes of Health |
|||
|
Collection: Biology and Medicine |
|||