| Sample search results for: ab initio answers |
| 1 | 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 |
|||
| 2 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
|
Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 3 | 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 |
|||
| 4 | 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 |
|||
| 5 | Complementary approaches to the ab initio calculation of melting properties | ||
|
Summary: Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate 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 |
|||
| 6 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
|
Summary: automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward aB initio ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 7 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
|
Summary: automatic procedures for ab initio point selection that can optimize this decline. 22 NHHN + 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward ab initio ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 8 | 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 |
|||
| 9 | 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 |
|||
| 10 | 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 |
|||
| 11 | Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, | ||
|
Summary: IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 12 | 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 |
|||
| 13 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
|
Summary: by present ab initio calculations, we believe that technical developments now underway will answer all doubts... .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Materials Science ; Geosciences |
|||
| 14 | 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 |
|||
| 15 | 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 |
|||
| 16 | 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 |
|||
| 17 | Erratum note for 2010-2011 Regulations Explanatory Note | ||
|
Summary: to the Assessment Disciplinary Committee as if ab initio; if, however, in the opinion of the Chair of the Board... to be answered by the student to which he/she does not at this stage admit, then the case shall be referred... of Examiners, having regard for the content of the interview, there is no case to be ... |
|||
|
Source: Manchester Metropolitan University, Department of Engineering and Technology, Rail Technology Unit |
|||
|
Collection: Energy Storage, Conversion and Utilization ; Engineering |
|||
| 18 | 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 |
|||
| 19 | 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 |
|||
| 20 | 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 |
|||
| 21 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
|
Summary: 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 ab initio, using only the charge... of the approach on materials and chemical engineering. Several ab ... |
|||
|
Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 22 | Enginnering Computation Validation Connection Designing ab initio calculations | ||
|
Summary: Enginnering Computation Validation Connection Designing ab initio calculations Francesco Sottile... Computation Ab initio The term ab initio indicates that the calculation is from first principles... Connection Computation Ab ... |
|||
|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
|||
|
Collection: Materials Science |
|||
| 23 | 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 |
|||
| 24 | STABLE AMALGAMATION John T. Baldwin | ||
|
Summary: dividing lines: ab initio vrs. expansion integer valued versus real valued Even after that, the choice K... of the finite (dimensional) models is crucial: e.g. finite vrs. infinite rank. In the ab initio case we fix... invisible in the ab initio context that we ... |
|||
|
Source: Baldwin, John T. - Department of Mathematics, Statistics, and Computer Science, University of Illinois at Chicago |
|||
|
Collection: Multidisciplinary Databases and Resources ; Mathematics |
|||
| 25 | 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 |
|||
| 26 | 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 |
|||
| 27 | 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 |
|||
| 28 | 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 |
|||
| 29 | 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 |
|||
| 30 | This is part catalog and part encyclopedia. I have listed most of the papers written about the Hrushovski construction and some background material. I | ||
|
Summary: Contents 1 Introduction: weak ranks and strong submodels 1 2 Ab Initio Constructions 6 2.1 Ab Initio... : Irrational Coefficients . . . . . . . . . . . . . . . . . . 7 2.2 Ab Initio: rational coefficients... -Nesin: Is there a bad field? Two Directions: `false' ... |
|||
|
Source: Baldwin, John T. - Department of Mathematics, Statistics, and Computer Science, University of Illinois at Chicago |
|||
|
Collection: Multidisciplinary Databases and Resources ; Mathematics |
|||
| 31 | This is part catalog and part encyclopedia. I have listed most of the papers written about the Hrushovski construction and some background material. I | ||
|
Summary: Contents 1 Introduction: weak ranks and strong submodels 1 2 Ab Initio Constructions 6 2.1 Ab Initio... : Irrational Coefficients . . . . . . . . . . . . . . . . . . 7 2.2 Ab Initio: rational coefficients... -Nesin: Is there a bad field? Two Directions: `false' ... |
|||
|
Source: Baldwin, John T. - Department of Mathematics, Statistics, and Computer Science, University of Illinois at Chicago |
|||
|
Collection: Multidisciplinary Databases and Resources ; Mathematics |
|||
| 32 | 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 |
|||
| 33 | Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY --PROGRESS AND | ||
|
Summary: Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY -- PROGRESS AND PROSPECTS... of these ab initio no core methods are their flexibility for choosing (1) the Hamiltonian; (2) the method... of these approaches. #12;Ab Initio Nuclear Theory -- ... |
|||
|
Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski |
|||
|
Collection: Physics |
|||
| 34 | Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 | ||
|
Summary: Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 and Dario Alfe`1,2 1... , with thermal averages calculated using ab initio molecular dynamics. The resulting melting curve is in good... - ture of 955 K. The first fully ab initio determination of ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Physics |
|||
| 35 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401 | ||
|
Summary: be based on empirical potential models, which can be fitted to ab initio or experimental data. While many... predictions with ab initio data. 2. The MEAM model for gold and silicon 2.1. The functional form The MEAM... to these values, after adjusting for the known differences between ab ... |
|||
|
Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 36 | Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 1--5 | ||
|
Summary: yet. Based on this proposal, Nozawa and Ishii [8, 9] have computed with abinitio methods the energies... for large supercells. Abinitio simulations can therefore not directly be used for analysing the order... provide nearly abinitio precision, however. We show in this paper that su#ciently accurate potentials |
|||
|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
|||
|
Collection: Physics |
|||
| 37 | Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 15 | ||
|
Summary: yet. Based on this proposal, Nozawa and Ishii [8,9] have computed with ab-initio methods the energies... for large supercells. Ab-initio simulations can therefore not directly be used for analysing the order... provide nearly ab-initio precision, however. We show in this paper that sufficiently accurate potentials |
|||
|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
|||
|
Collection: Physics |
|||
| 38 | Lawrence Livermore National Laboratory Proposal to Participate in the Carbon and | ||
|
Summary: : Ab initio molecular dynamics simulation of hydrogen storage in carbon nanostructures Proposed... of hydrogen storage in carbon nanostructures. Our approach will be to use ab initio molecular dynamics based... ) Determine the effect of including metals (e.g., Ti) in the nanostructure Ab ... |
|||
|
Source: DOE Office of Energy Efficiency and Renewable Energy, Hydrogen, Fuel Cells and Infrastructure Technologies Program |
|||
|
Collection: Energy Storage, Conversion and Utilization ; Renewable Energy |
|||
| 39 | REGULAR ARTICLE Quantitative vibronic coupling calculations | ||
|
Summary: ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... a faithful repre- sentation of the ab initio surface near the final state structures. The latter is better... are nearly coin- cident (through terms quadratic in displacement) with high- level ... |
|||
|
Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
|||
|
Collection: Chemistry |
|||
| 40 | 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 |
|||
| 41 | Georgia Tech Improves Gene-Prediction Software to Tackle Tricky Fungal Genomes | ||
|
Summary: to bring experimentalists to predict genes ab initio. This step is very important now in my opinion... and will remain important for a long time. So the tool is applicable to other eukaryotes? As far as ab initio gene... , comes increased attention for eukaryotic genomes. So how does ab ... |
|||
|
Source: Borodovsky, Mark - School of Biology, Georgia Institute of Technology |
|||
|
Collection: Biotechnology ; Environmental Sciences and Ecology |
|||
| 42 | 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 |
|||
| 43 | 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 |
|||
| 44 | 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 |
|||
| 45 | 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 |
|||
| 46 | 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 |
|||
| 47 | Theoretical method for full ab initio calculation of DNARNAligand interaction energy | ||
|
Summary: Theoretical method for full ab initio calculation of DNAÕRNAligand interaction energy Xi H. Chen... from the full system ab initio calculations. The current study extends the application of the MFCC... method to ab initio calculations for DNA or RNAligand ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 48 | Overbending of the longitudinal optical phonon branch in diamond as evidenced by inelastic neutron and x-ray scattering | ||
|
Summary: the , , and directions, respectively confirms previous ab initio lattice-dynamics calculations, thus providing... -binding molecular-dynamics study8 and finally in an ab initio density-functional response calculation.9 The latter... function S(Q, ) for INS, as obtained from the complete three-dimensional 3D ... |
|||
|
Source: Weinstein, Benard.A. - Department of Physics, State University of New York at Buffalo |
|||
|
Collection: Materials Science |
|||
| 49 | 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 |
|||
| 50 | Spin-axis relaxation in spin-exchange collisions of alkali-metal atoms S. Kadlecek and T. Walker | ||
|
Summary: be expected from ab initio calculations 13 . Table I contains a summary of the existing data on alkali... -axis coupling strength either from a simple scaling law or from the results of ab initio calculations of Ref. 13... . Also shown is the ratio of experi- ment to ab ... |
|||
|
Source: Walker, Thad G. - Department of Physics, University of Wisconsin at Madison |
|||
|
Collection: Physics |
|||
| 51 | 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 |
|||
| 52 | 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 |
|||
| 53 | 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 |
|||
| 54 | 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 |
|||
| 55 | 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 |
|||
| 56 | 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 |
|||
| 57 | "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 |
|||
| 58 | 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 |
|||
| 59 | Introduction Metal-oxide interfaces play an important role in the field of electronic | ||
|
Summary: - oxide adhesion . In particular, further progress on ab-initio calculations is needed to improve our... of adhesion. From a theoretical point of view ab-initio calculations, e.g. based on density functional theory... dislocations at the metal oxide interface into first principles calculations15. Based on ab-initio calculations |
|||
|
Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
|||
|
Collection: Biology and Medicine ; Environmental Sciences and Ecology |
|||
| 60 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
|
Summary: PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 61 | Electronic Excitations in Carbon Nanostructures: Building-Block Approach | ||
|
Summary: -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... -code: www.dp-code.org; V. Olevano, et al., unpublished. R. Hambach Building-Block Approach #12;Ab-Initio... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives ... |
|||
|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
|||
|
Collection: Materials Science |
|||
| 62 | Pure Appl. Chem., Vol. 74, No. 6, pp. 907914, 2002. 2002 IUPAC | ||
|
Summary: of methods for predicting protein structure from sequence: compara- tive and ab initio modeling... and selecting the best match [1113]. In the ab initio category, there is no strong dependence on database... grew more distant. Ab initio prediction Target sequences ... |
|||
|
Source: Samudrala, Ram - Department of Microbiology, University of Washington at Seattle |
|||
|
Collection: Biotechnology ; Biology and Medicine |
|||
| 63 | 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 |
|||
| 64 | 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 |
|||
| 65 | Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins | ||
|
Summary: * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... relative to ab initio energy differences between ... |
|||
|
Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
|||
|
Collection: Biotechnology ; Biology and Medicine |
|||
| 66 | 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 |
|||
| 67 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
|
Summary: potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ... |
|||
|
Source: Herbert, John - Department of Chemistry, Ohio State University |
|||
|
Collection: Chemistry |
|||
| 68 | JAMES RENNIE BEQUEST REPORT ON EXPEDITION/PROJECT/CONFERENCE | ||
|
Summary: available at: http://compbio.cs.toronto.edu/ B. Modelling State of Ab-initio Modeling Till now, ab-initio... a stage where ab-initio modeling has become a fact, and a reality. Structural modelling of protein... ? Although there is no definite answer for any of those questions, it was a general consensus |
|||
|
Source: Barton, Nick - School of Biological Sciences, University of Edinburgh |
|||
|
Collection: Biology and Medicine |
|||
| 69 | Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a | ||
|
Summary: abinitio total 1 #12; energy calculations using VASP for an AlCoNi compound in a particular qua... , such full abinitio methods are computationally demanding [3], usu ally limited to systems of less than... and potentially greater physical insight as compared with a full abinitio approach. Many physical systems have |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 70 | 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 |
|||
| 71 | Annu. Rev. Mater. Res. 2005. 35:167207 doi: 10.1146/annurev.matsci.35.101503.091652 | ||
|
Summary: 2005 by Annual Reviews. All rights reserved THE OXIDATION OF NiAl: What Can We Learn from Ab Initio... Alx , based on ab initio calculations using a plane-wave pseudopoten- tial method. The clean surface... is derived in terms of these variables and some constants that are calculated ab ... |
|||
|
Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
|||
|
Collection: Chemistry |
|||
| 72 | GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at | ||
|
Summary: , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static 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 |
|||
| 73 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma | ||
|
Summary: * *ructure- specific interatomic potentials. We have performed numerical ab-initio t* *otal... the electron de* *nsity. Even with this simplification, such full ab-initio methods are computationally... * *ially greater physical insight as compared with a full ab-initio approach. Many physical systems |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 74 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania;b and Mike Widoma | ||
|
Summary: performed numerical ab-initio total- 1 #12;energy calculations using VASP for an AlCoNi compound... cation, such full ab-initio methods are computationally demanding 3 , usu- ally limited to systems... simplicity and potentially greater physical insight as compared with a full ab-initio approach. Many physical |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 75 | 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 |
|||
| 76 | 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 |
|||
| 77 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Applications to Classical Dynamics Calculations | ||
|
Summary: from accurate ab initio energy values and sometimes derivatives of the energy. Over the past several... a minimum of expensive ab initio electronic structure calculations. These methods include the use of cubic... is necessary to overcome poor derivative properties near the ab ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 78 | Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr | ||
|
Summary: electronic states of the HeBr molecule have been calculated by the ab initio coupled cluster approach... Br2(B) systems derived from ab initio data for different basis sets are examined. It is shown... in the computa- tional resources available for ab initio quantum ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 79 | New Forcefields for Modeling Biomineralization Processes Colin L. Freeman* and John H. Harding | ||
|
Summary: comparing the results from ab initio and other potential-based calculations demonstrate that the new... , see ref 1). However, drawbacks remain with all theoretical approaches. Ab initio methods cannot... . Additional reference was also made to ab initio calculations ... |
|||
|
Source: Elliott, James - Department of Materials Science and Metallurgy, University of Cambridge |
|||
|
Collection: Materials Science |
|||
| 80 | 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 |
|||
| 81 | 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 |
|||
|
Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester |
|||
|
Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences |
|||
| 82 | Zentrum fr Rechnergesttzte Forschungsmethoden in den | ||
|
Summary: .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12; |
|||
|
Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz |
|||
|
Collection: Mathematics |
|||
| 83 | BMRB is a member of the wwPDB BMRB collaborates with | ||
|
Summary: Jobs ! Entry processing involves 4 stages " Preparation (1 job) " Ab initio (1 job per 25 structures... = prepare.log output = prepare_$(ENTRYID).out error = prepare_$(ENTRYID).err queue #12;Ab initio (From... #12;Ab initio ! Run at CHTC " Able to fall back to ... |
|||
|
Source: Liblit, Ben - Department of Computer Sciences, University of Wisconsin at Madison |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 84 | Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio calculations in this paper | ||
|
Summary: Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio... entropy, Srxn o , from the ab initio calculations on the products and reactants (frequencies and moments |
|||
|
Source: Peterson, Kirk A. - Department of Chemistry, Washington State University |
|||
|
Collection: Chemistry |
|||
| 85 | A STUDY ON 4-(E)-AMINO-3-[(E)-4-NITROPHENYLAZO]-3-PENTEN-2-ONE AND OTHER RELATED AZOENAMINONES IN CRYSTALLINE STATE | ||
|
Summary: , Goiânia GO, 74001-970, Brazil Palavras-Chaves: ab initio, molecular and crystal structure, chemometrics... -nitrophenylazo]-3-penten-2-one were studied by ab initio, structural chemometric methods. These compounds in free |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 86 | ESTUDO TERICO DE ALGUNS INTERMEDIRIOS RADICALARES E NEUTROS DA ARTEMISININA Mrian S. Costa (PG), Mrcia M. C. Ferreira (PQ)* | ||
|
Summary: computacionais utilizando cálculos ab initio. As geometrias da artemisinina e de alguns intermediários foram... Campinas - Unicamp / Campinas SP / CEP: 13083-970 Palavras Chaves: artemisinina, radicais, cálculos ab... initio. O mecanismo de ação de qualquer fármaco é de suma importância para o ... |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 87 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
|
Summary: ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology |
|||
|
Collection: Materials Science |
|||
| 88 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
|
Summary: An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio... to be acces sible experimentally. A new set of 23 703 ab initio energies was computed, for HeH 2 geometries... HeH 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 89 | Please cite this article in press as: Vocadlo, L., et al., The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain. Phys. Earth Planet. Interiors (2008), doi:10.1016/j.pepi.2008.07.032 | ||
|
Summary: form 19 June 2008 Accepted 18 July 2008 Keywords: Bcc iron Earth's core Phase stability Ab initio... , therefore, we present the results of high precision ab initio free energy calculations at core pressures... the effect of temperature is included using ab initio ... |
|||
|
Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences |
|||
| 90 | Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics | ||
|
Summary: Ab initio density-functional calculations in materials science: from quasicrystals over microporous... .1088/0953-8984/22/38/384205 Ab initio density-functional calculations in materials science: from quasicrystals over microporous... allowing us to bridge the gaps in the temperature, pressure, time and length ... |
|||
|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
|||
|
Collection: Physics ; Materials Science |
|||
| 91 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
|
Summary: -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations Introduction... #12;Ab-Initio Calculations ab initio calculations (DFT, RPA) ... |
|||
|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
|||
|
Collection: Materials Science |
|||
| 92 | BioMed Central Page 1 of 16 | ||
|
Summary: identities ranging from 50% to 10% to the nearest related protein with known structure. Using our ab initio... 2 of 16 (page number not for citation purposes) ling, fold recognition, and ab initio prediction... structure is used to create the initial or seed model. In the ab ... |
|||
|
Source: Levitt, Michael - Department of Structural Biology, Stanford University; Samudrala, Ram - Department of Microbiology, University of Washington at Seattle |
|||
|
Collection: Biology and Medicine ; Biotechnology |
|||
| 93 | Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003 | ||
|
Summary: electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... other reference method (ab initio, for example). This inspection showed that the prediction... -empirical methods with MMFF94, and the best models is the ab ... |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 94 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
|
Summary: An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 95 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
|
Summary: ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ... |
|||
|
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 |
|||
| 96 | CASP AND CAFASP EXPERIMENTS AND THEIR FINDINGSED1 | ||
|
Summary: (ab initio)? What makes structure prediction (at least to this author's knowledge) unique among... , fold recognition (also known as threading) and ab initio, the latter having been reclassified as "new... in earlier CASPs as ab initio fold prediction, but was renamed ... |
|||
|
Source: Bourne, Philip E. - San Diego Supercomputer Center, University of California at San Diego |
|||
|
Collection: Biology and Medicine |
|||
| 97 | Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules | ||
|
Summary: as an Advance Article on the web 16th April 2009 DOI: 10.1039/b822262b By means of non-perturbative ab initio... antiaromatic rings with less than one hundred carbon atoms. I. Introduction The full ab initio characterisation... be of the order of 102 T.1 However, with the recent progress in computational ... |
|||
|
Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
|||
|
Collection: Physics ; Chemistry |
|||
| 98 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyani,1,2 | ||
|
Summary: numerical ab initio total-energy calculations using the Vienna ab initio simulation package for an Al... in a potential that depends upon the electron density. Even with this sim- plification, full ab initio DFT... and potentially greater physical insight as com- ... |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 99 | STABLE AMALGAMATION John T. Baldwin | ||
|
Summary: in terms of two major dividing lines. o ab initio versus expansion o rational valued versus real... such unpleasantness as non-saturated generics [1]. In the ab initio case we fix a class K of finite graphs and set... . In both cases ffi can be seen as combining two dimensions (in the ... |
|||
|
Source: Baldwin, John T. - Department of Mathematics, Statistics, and Computer Science, University of Illinois at Chicago |
|||
|
Collection: Multidisciplinary Databases and Resources ; Mathematics |
|||
| 100 | 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 |
|||