| Sample search results for: ab initio total |
| 1 | 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 |
|||
| 2 | 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 |
|||
| 3 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
|
Summary: - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... simulations, then, pro- vided the differences between reference and ab initio total- energy functions... N) the total- energy functions of ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 4 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
|
Summary: - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... simulations, then, pro- vided the differences between reference and ab initio total- energy functions... N) the total- energy functions of ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Materials Science |
|||
| 5 | 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: -power and harmonic ab initio total energies. We stress that the choice of reference system affects only... schemes for ab-initio total-energy calculations us- ing a plane-wave basis set. Phys. Rev. B 5454545454... . Parameter-free ab initio ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 6 | 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 |
|||
| 7 | 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 |
|||
| 8 | 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 |
|||
| 9 | 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: and in twelve 106 ab initio total energy calculations are required. Con- sequently, an intermediate step... to accurately reproduce an ab initio PES, but also needs only a moderate number of input total energies... it is faster by at least 2 to 3 orders of magnitude ... |
|||
|
Source: Complex Systems Theory Preprint/Reprint Server |
|||
|
Collection: Materials Science |
|||
| 10 | 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 |
|||
| 11 | 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 |
|||
| 12 | Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures | ||
|
Summary: the results for the total harvested power in both cases with flexoelectric constants estimated from ab initio... the flexoelectric constants values determined from ab initio calculations and those obtained from experimental data... . For example, in the case of BaTiO3 BT , the ... |
|||
|
Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston |
|||
|
Collection: Materials Science ; Engineering |
|||
| 13 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
|
Summary: run ab initio total-energy calculations for these snapshots using the VASP package.26,27 We employ... 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 |
|||
| 14 | GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at | ||
|
Summary: by identify- ing U0 and U1 as the ab initio total energy functions UAI Fe and UAI Fe/O of the pure-Fe and O... potential (r) = A/r reproduces the ab initio total en- ergy very accurately; for the anharmonic high... iterative schemes for ab-initio ... |
|||
|
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 |
|||
| 15 | 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 |
|||
| 16 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
|
Summary: complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be less accurate than ... |
|||
|
Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Materials Science |
|||
| 17 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
|
Summary: density-functional ab initio total- energy calculations into its algorithm. This approach is expected... -functional ab initio total-energy calculation software, SIESTA. #12;474 S. Jun et al. ground state energy... . #12;Action-Derived Ab ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology |
|||
|
Collection: Materials Science |
|||
| 18 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
|
Summary: Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 19 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
|
Summary: EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... are immediately possible. The orbitals play a second role in ab ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 20 | 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 |
|||
| 21 | Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009) | ||
|
Summary: are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... was to direct the potential of the ab initio simulation codes developed in academia towards the necessities... arising from industrial research. Over the next decade, significant advances in ... |
|||
|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
|||
|
Collection: Physics ; Materials Science |
|||
| 22 | 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 |
|||
| 23 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
|
Summary: and isothermally switching from the reference total- energy function Uref to the ab initio total energy U... the inverse-power and harmonic ab initio total energies. Speci®cally, if UIP is the total energy consisting... of ... |
|||
|
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 |
|||
| 24 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
|
Summary: dimensional conformation space of HeH 2 , which requires large numbers of ab initio energies. In total, over... a year of CPUtime plus I/Otime was required for the total of 23 406 ab initio computations (this... the systematic error in the basis correction. ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 25 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
|
Summary: in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ... |
|||
|
Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
|||
|
Collection: Chemistry |
|||
| 26 | 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... -structure errors, i.e., imperfections in the calcula- tion of the ab initio total energy UAI at each set of nuclear... - mations. In the coexistence ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 27 | 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: Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ... |
|||
|
Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
|||
|
Collection: Physics ; Chemistry |
|||
| 28 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
|
Summary: and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... Figure 1 presents the stability trends of interstitial clusters predicted by ab initio total energy... ]. Total energy calculations using ... |
|||
|
Source: Wilkins, John - Department of Physics, Ohio State University |
|||
|
Collection: Materials Science ; Physics |
|||
| 29 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
|
Summary: initio energies. In total, over a year of CPU-time plus I/O-time was required for the total of 23 406 ab... correction. Thus the total uncertainty in the ab initio energies probably comprises a "random" error of about... An accurate analytic He-H2 ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 30 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
|
Summary: LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio ... |
|||
|
Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
|||
|
Collection: Multidisciplinary Databases and Resources ; Chemistry |
|||
| 31 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
|
Summary: on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ... |
|||
|
Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
|||
|
Collection: Materials Science |
|||
| 32 | 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 |
|||
| 33 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
|
Summary: a screw dislocation dipole obtained from ab initio calculations: (a) total displacement, (b) after... Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 34 | 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 |
|||
| 35 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
|
Summary: - lute total cross sections--ATCS directly from the ab initio potentials, as functions of the velocity... and the leading C6 dispersion coefficients of the neutral spe- cies were fitted to reproduce the total ab initio... and chloride anion with Ar and Kr. Analytical ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 36 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
|
Summary: of the total number of ab initio points needed to have an rms error relative to the exact potential of 4.00, 1... the total number of ab initio points needed to get convergence. Larger variations in m tend to show... added at a time never decrease the ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 37 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
|
Summary: are represented. The results are expressed in terms of the total number of ab initio points needed to have an rms... to six usually leaves unchanged or increases the total number of ab initio points needed to get... initio points needed and about ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 38 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
|
Summary: . The ab initio potentials are tested in the calculations of the absolute total scattering cross sections... Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 39 | AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES | ||
|
Summary: , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... are described in the publications of its authors. 1,2 We have performed ab initio total energy calculations... AB ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 40 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
|
Summary: switching from the reference total-energy function, Uref, to the ab initio total energy, U. This switching... by combining ab initio calculations and seismic data. Sulphur/silicon entries refer to total percentages... for ab ... |
|||
|
Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences |
|||
| 41 | 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 |
|||
| 42 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
|
Summary: a total of 48180 conformations with ab initio H 4 energies). An additional 13367 conformations were... the intersection proved much more complex than we had at #12;rst realized, a total of 13356 ab initio energies were... in the basis correction. Thus the ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 43 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
|
Summary: . Trans. R. Soc. Lond. A (2002) #12;The ab initio simulation of the Earth's core 1231 the total energy, we... and isothermally switching from the reference total-energy function, Uref, to the ab initio total energy, U... ± cient iterative schemes ... |
|||
|
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 |
|||
| 44 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
|
Summary: a total number of 62 atoms. Figure 7 shows various 1D poten- tial curves generated from ab initio... mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 45 | Effets de relaxation et processus de coloration dans les minraux. Application aux spinelles et aux grenats. | ||
|
Summary: cristallin (10Dq, B, distortion) |(R)| EXAFS : distances Cr-O, Cr/Al, Cr/Mg Calculs ab initio : symétrie... locale autour de l'impureté Cr3+ Dans le spinelle MgAl2O4 : · Relaxation : totale des 1ers voisins |
|||
|
Source: Dessert, Céline - Institut de Physique du Globe de Paris |
|||
|
Collection: Geosciences |
|||
| 46 | 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: system, then its total energy U0 must closely resemble the ab initio total energy U. This means... IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 47 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
|
Summary: - structure implementation of GGA, and specifically in the use of PAW to calculate the total ab initio free... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 48 | Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data | ||
|
Summary: for ab-initio total-energy calculations using a plane-wave ba- sis set, Phys. Rev. B 54 (1996) 11169... 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 Abstract It is shown how ... |
|||
|
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 |
|||
| 49 | 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 |
|||
| 50 | 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 |
|||
| 51 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
|
Summary: of the latter by subtracting the ab initio total energy of the W substrate from the total energy of the system... of the total ab initio data. Table I also includes the values of the fitting parameters µ0z and c obtained from... two instead of ... |
|||
|
Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 52 | 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 |
|||
| 53 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
|
Summary: .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Materials Science ; Geosciences |
|||
| 54 | 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 initio... elements and reliability New methodology and ... |
|||
|
Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 55 | 246 List Of Abbreviations List Of Abbreviations | ||
|
Summary: 246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... of Electron Separability TIP Total Ion Potential TM Transition Metal UHF Unrestricted ... |
|||
|
Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
|||
|
Collection: Biology and Medicine ; Environmental Sciences and Ecology |
|||
| 56 | 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 |
|||
| 57 | Reply to Comment on: Study of Cc and C6 with threshold photodetachment spectroscopy and autodetachment spectroscopy | ||
|
Summary: of an ab initio calculation of the vibrational frequencies of Cg. Their cal- culated frequencies... is discussed at length in our paper. It is based on (i) the electron affinity, which agrees with the ab initio... with the ab initio value of Martin as well in this ... |
|||
|
Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
|||
|
Collection: Chemistry |
|||
| 58 | 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... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ... |
|||
|
Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
|||
|
Collection: Chemistry |
|||
| 59 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
|
Summary: , No. 1 (2004) 4349 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full ab ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 60 | 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... to be evaluated and is suited for large systems. It is faster than the ... |
|||
|
Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 61 | 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 methods have long been recognized as a viable ... |
|||
|
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 |
|||
| 62 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
|
Summary: on a tightbinding represen tation of the total energy, but this was parameterised using extensive ab initio... ) and the double gradient of the ab initio total energy is evaluated with all atoms at their perfect... mimics the full ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 63 | 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 |
|||
| 64 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
|
Summary: agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... potential models and advanced ab initio calculations. ... |
|||
|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
|||
|
Collection: Physics ; Materials Science |
|||
| 65 | 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 |
|||
| 66 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
|
Summary: /likely ab initio agreement and non-compound- forming systems (Ne + Np + Nai) to the total number... of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 67 | 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 |
|||
| 68 | 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 |
|||
| 69 | Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function | ||
|
Summary: Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ... |
|||
|
Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
|||
|
Collection: Physics ; Chemistry |
|||
| 70 | Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | ||
|
Summary: curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 71 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
|
Summary: by combining ab initio calculations and seismic data. Sulfur/silicon entries refer to total per- centages... Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
|||
| 72 | 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 |
|||
| 73 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
|
Summary: of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... the past decade in electronic structure theory allows for direct use of ab initio forces in molecular... fitting, interest in using ab initio methods has grown in ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 74 | Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder | ||
|
Summary: extended this library to contain 154 structures and 82 alloys, for a total of 154 x 82 = 12,628 ab initio... Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder... in materials science and a key early step in computational materials design. Ab ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 75 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
|
Summary: . Matter, 1994, 6: 8245. 12. Kresse, G., Furthm¨uller, J., Efficiency of ab-initio total energy... is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ab-initio MD ... |
|||
|
Source: Gong, Xingao - Department of Physics, Fudan University |
|||
|
Collection: Materials Science ; Physics |
|||
| 76 | ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O + | ||
|
Summary: be useful to have a simple method of calibrating the abinitio data to correspond more closely... , the predicted saddlepoint geometries for HHX triatomics (X=halogen) were shown to be in good agreement with abinitio... calculations [21]. The correlation thus helps rationalize abinitio data and provides a means |
|||
|
Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem |
|||
|
Collection: Chemistry |
|||
| 77 | COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application | ||
|
Summary: /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... force ab initio calcula- tions using ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 78 | 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 |
|||
| 79 | 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 |
|||
| 80 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
|
Summary: : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ... |
|||
|
Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 81 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
|
Summary: Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ab-initio potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 82 | 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 |
|||
| 83 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
|
Summary: on reversibly and isothermally switching from the reference total-energy function, Uref, to the ab initio total... .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
|||
| 84 | 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 |
|||
| 85 | Relationships between bridging oxygen 17 O quadrupolar coupling | ||
|
Summary: have performed ab initio calculations on the model cluster OH 3SiOSi OH 3 with lithium or sodium... 9 have shown that ab initio quantum chemical calculations can be a powerful tool for researchers trying... to connect measured 17 O NMR parameters to structural features. Indeed, the Tossell group's ... |
|||
|
Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 86 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
|
Summary: iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B... al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 87 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
|
Summary: tech- niques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev... is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to ... |
|||
|
Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 88 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
|
Summary: Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ... |
|||
|
Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
|||
|
Collection: Physics ; Chemistry |
|||
| 89 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
|
Summary: parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ... |
|||
|
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 |
|||
| 90 | This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a | ||
|
Summary: into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... feature of ab initio approaches is that they ... |
|||
|
Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 91 | Modeling the dissociation and ionization of a sputtered organic molecule | ||
|
Summary: molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, which can be used in ``ab initio... , the fragmentation of TPN via the ejection of a phenyl radical is energetically possible. ... |
|||
|
Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 92 | Rate constant for OH,,2 ... reaction | ||
|
Summary: Rate constant for OH,,2 ...+O,,3 P...\H,,2 S...+O2,,3 g - ... reaction on an improved ab initio... 2005 with additional high-level ab initio points for the long-range interaction potential in the O... was the most popular, because it incorporated both ab initio and ... |
|||
|
Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
|||
|
Collection: Chemistry |
|||
| 93 | 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 |
|||
| 94 | 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 |
|||
| 95 | 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 |
|||
| 96 | 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 |
|||
| 97 | Mon. Not. R. Astron. Soc. 367, 400406 (2006) doi:10.1111/j.1365-2966.2005.09960.x Improved HCN/HNC linelist, model atmospheres and synthetic spectra | ||
|
Summary: using the lab-determined energy levels where available, and the ab initio energy levels otherwise... available an extensive and accurate ab initio HCN and HNC linelist. This linelist has been used to compute... . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab ... |
|||
|
Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
|||
|
Collection: Physics |
|||
| 98 | E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler | ||
|
Summary: E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz G... and energies in a set of suitably chosen reference configurations. These reference data are calculated with abinitio... matching; quasicrystal; e#ective potential; molecular dynamics; ab initio 1 Introduction Large |
|||
|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
|||
|
Collection: Physics |
|||
| 99 | Effective potentials for quasicrystals from ab-initio data Peter Brommer | ||
|
Summary: Effective potentials for quasicrystals from ab-initio data Peter Brommer and Franz G¨ahler Institut... and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio... matching; quasicrystal; effective potential; molecular dynamics; ab initio 1 ... |
|||
|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
|||
|
Collection: Physics |
|||
| 100 | 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 |
|||