| Sample search results for: ab-initio total energy |
| 1 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: of the unit cell that give the lowest energy), and setting optimal parameters for the ab initio codes. Because... ;High-throughput and data mining with ab initio methods Figure 2. Computed energies of the AgAu and Ag... have performed ab ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 2 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 3 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 4 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 5 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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Summary: are made of the computed ab initio energies with those from a force field. The present calculation shows... that ab initio binding energies (at HF/3-21G level) are almost 30 kcal/mol larger than those given... report benchmark ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 6 | Recent Developments in ab initio Thermodynamics | ||
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Summary: 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 energy; statistical mechanics; density functional... results are to be obtained. Even with an accurate ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 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 | ||
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Summary: of Ðtting a global potential energy surface from the ab initio data. In the present paper, a numerical test... , there is a lack of ab initio calculations to generate many potential energy points (ab initio data... geometry ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 8 | 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 | ||
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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 ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 9 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: the potential energy and forces are more appropriate. Unfor- tunately ab initio calculations are computationally... calculation of differences between the clas- sical and the ab initio energies at each MC step, the accuracy... states for ab ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 10 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
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Summary: 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 initio energy points. Thus one could... the important region for reaction dynamics and ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 11 | GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at | ||
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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... iterative schemes for ab-initio total-energy calculations using a plane-wave basis set', Phys. Rev. B, 54... - erence models developed recently for the ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 12 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
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Summary: to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... Institute of Physics #12;strated by comparing the ab initio energy contour with that of the ab initio... was ... |
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Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
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Collection: Chemistry |
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| 13 | Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures | ||
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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 ... |
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Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston |
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Collection: Materials Science ; Engineering |
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| 14 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
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Summary: run ab initio total-energy calculations for these snapshots using the VASP package.26,27 We employ... compute the accurate melting temperature by performing the ab initio free-energy corrections. The second... integration approach.27 In this approach, the Gibbs ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 15 | 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 | ||
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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... integration', which yields the difference F = F - ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 16 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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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... ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 17 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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Summary: cohesive energies of metals, by 0.2 eV for Na and Li. Non-local ab initio potentials were generated... EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 18 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
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Summary: in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... the mini- mum. For the ab initio surface, the irregularity ap- pears at energies above 2.5 e... , which identi- fies the bifurcation energy at 16 ... |
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Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
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Collection: Chemistry |
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| 19 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: . Ab initio methods have been used exten- sively to calculate energies of different configurations... in a simulation where the accurate ab initio cal- culation of the energy of a hydrogen-bonded system is nec... of the atoms were optimized using the calcu- lated ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 20 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: dimensional conformation space of HeH 2 , which requires large numbers of ab initio energies. In total, over... the systematic error in the basis correction. Thus the total uncertainty in the ab initio energies probably... ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 21 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
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Summary: -PYNN are included with the ab initio results in Table 2 below. Table 1 Muonium binding energy in eV at the different... complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ... |
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Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
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Collection: Physics ; Materials Science |
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| 22 | Complementary approaches to the ab initio calculation of melting properties | ||
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Summary: -structure errors, i.e., imperfections in the calcula- tion of the ab initio total energy UAI at each set of nuclear... approach the total energy of the reference model does not have to agree exactly with the ab initio ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 23 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
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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" ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 24 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
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Summary: Figure 1 presents the stability trends of interstitial clusters predicted by ab initio total energy... ]. Total energy calculations using ab initio potentials can quantify the formation energies with ... |
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Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 25 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 26 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
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Summary: of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... and EAM enthalpy of formation for Fe-B Figure 2 Ab initio and EAM energy vs. volume curve for the tI32... energies can be seen in Figs.1, 2 and Table 1. Figure 1 ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 27 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
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Summary: and the core fields are taken into account (rc = 3 °A). the energy difference obtained from ab initio... a screw dislocation dipole obtained from ab initio calculations: (a) total displacement, (b) after... Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 28 | Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka) | ||
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Summary: are then varied to reproduce the ab initio binding energy of dimers. This simple procedure is demonstrated... replaces force fields with energy and forces acquired directly from ab initio quantum chemical calculations... to the ab ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 29 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Spectroscopy: Electron Scattering Energy Loss Function d2 ddE Im -1 Ab Initio calculations... , )} Ab Initio calculations of electronic excitations Francesco Sottile #12;Introduction Electron Energy... -1 (arb.u.) IPA - at K bandstructure M K M -20 -15 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 30 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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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 ... |
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Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 31 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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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 ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 32 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
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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 ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 33 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
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Summary: mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... molecule interaction energies ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 34 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
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Summary: switching from the reference total-energy function, Uref, to the ab initio total energy, U. This switching... for ab initio total-energy calcula- tions using a plane-wave basis set. Phys. Rev. B 54, 11 169-11 186... between ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 35 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... Methods · Ab initio methods: solution of a protein folding problem search in conformational space · Energy... Protein Structure Analysis Iosif Vaisman 2009 ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 36 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: on whether they are close or not to ab initio. SW belongs to the first group with energy curves in fair... the three directions, the ab initio GSF energy variations, calculated by Juan et al [31], are smooth... and SW, instead, leads to an energy ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 37 | AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES | ||
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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... ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 38 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 39 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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Summary: , the ab initio binding energies of both states are slightly above for He and Ne and slightly below for Ar... . In the case of Kr, the ab initio binding energy of the 3 state is very close to the experi- mental estimate... with the scattering and ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 40 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: at high pressures and temperatures relevant to the Earth's core. The ab initio free energy is obtained... the more important. The calculation of melting properties using ab initio free energies was pioneered... - modynamic integration see, e.g., Ref. 28 was used to ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 41 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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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... - lated from the present ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 42 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: . The ab initio potentials are tested in the calculations of the absolute total scattering cross sections... distances and smaller interaction energies, with the exception of the XeS system. The ab initio potentials... Ab ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 43 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... 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 ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 44 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... 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 ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 45 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
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Summary: (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... a benchmark full ab initio calculation of interaction energy between a HIV-1 gp41 protein (with 982 atoms... . We recently developed a new scheme to carry out ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 46 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
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Summary: initio total energies in multiple lattices. In order to further compare the present and previous pair... : This coincides with the ab initio Fig. 5. Stable Configurations, corresponding binding energies and point groups... the pseudopotential ... |
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Source: Wang, Yayu - Department of Physics, Tsinghua University |
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Collection: Physics ; Materials Science |
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| 47 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: , "Ab Initio Calculations of Vibrational Energy Levels and Transition Dipole Moments of CO2 molecules... .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 48 | Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function | ||
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Summary: Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... theoretical study, including the evaluation of the ab initio potential energy sur- face and the solution... have made two important simplifi- cations. Firstly, the ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 49 | Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | ||
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Summary: for CysCys/water in- teraction energy using three levels of ab initio methods, HF, DFT/B3LYP, and MP2... 7 shows the calculated energy curve at three levels of ab initio methods: HF, DFT/B3LYP, and MP2... in the middle. The energy differences ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 50 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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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 ... |
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Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 51 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: chemical poten- tials build on recent progress in ab initio calculations of free energies15±18 . We start... , the change of internal energy E is the difference between the ab initio energy of the perfect Fe crystal... methods21 to evaluate the ... |
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Source: Price, G. David - Department Earth Sciences, University College London |
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Collection: Materials Science ; Geosciences |
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| 52 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 53 | Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, | ||
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Summary: system, then its total energy U0 must closely resemble the ab initio total energy U. This means... potential energy U0 is given by U0 1 2 i j ri rj . 5 If the reference system is to behave like the ab ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 54 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 55 | COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application | ||
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Summary: /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... of methods have been proposed to compute interac- tion energy of large molecules fully ab initio,6... -based fragments.6,7 In this Communication, we ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 56 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
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Summary: , it is required to compute the potential energy of thousands of conformations using an ab initio method. Thousands... PESs must be generated. It con- sists in calculating the ab initio energy of each conforma- tion... of each system. Each energy ... |
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Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
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Collection: Computer Technologies and Information Sciences |
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| 57 | Nanoscience on High Performance Computers: From Methods to Codes to Applications | ||
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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 ... |
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Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group |
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Collection: Computer Technologies and Information Sciences |
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| 58 | A HCN and HNC Linelist for Astronomy. | ||
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Summary: the upon Bowman's surface by:- Calculating a new set of 243 highly accurate ab initio potential energy... 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] ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 59 | Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 60 | Modeling the dissociation and ionization of a sputtered organic molecule | ||
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Summary: configurations as input values for the ab initio energy determination. It confirms the accuracy of the MD AIREBO... is more rigid than the one used for ``ab initio''. In any case, this quantity of energy is insufficient... molecular dynamics and ... |
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Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University |
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Collection: Chemistry ; Materials Science |
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| 61 | PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys | ||
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Summary: . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... , (c) ab initio formation energy lower or higher than experimental phase energy alters tie line, and (d... Pd and undergoes a peritectic ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University |
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Collection: Materials Science |
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| 62 | Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder | ||
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Summary: Hamiltonian to calculate the energies. Unfortunately, ab initio methods can only examine a very limited number... 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 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 63 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
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Summary: . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 64 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System | ||
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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 ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 65 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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Summary: to calculat- ing the ab initio free energy of liquids and anharmonic sol- ids, and hence to the treatment... established technique for the ab initio calculations of liquid-state free energies,15,16 which was used in our... , then the free energy ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 66 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: chemi- cal potential. The ab initio energy gain for this geometry is E = 14.9 (5.6) eV/cell-area, in C... 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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 67 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
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Summary: /likely ab initio agreement and non-compound- forming systems (Ne + Np + Nai) to the total number... . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... structures respectively. Accord- ing to ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 68 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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Summary: uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies... (ab-initio) calculation of the energy of a hydrogen-bonded system is necessary. Since the classical... energy of a con#12;guration is several orders of magnitude ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 69 | 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 | ||
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Summary: using the lab-determined energy levels where available, and the ab initio energy levels otherwise... . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab initio energy levels. The quality... laboratory measurements of line ... |
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Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
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Collection: Physics |
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| 70 | Reply to Comment on: Study of Cc and C6 with threshold photodetachment spectroscopy and autodetachment spectroscopy | ||
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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 ... |
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Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 71 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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Summary: , and activation energy, Q, are assumed to be constants. Ab initio modeling can be used to determine accurate... : 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 ... |
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Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 72 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 73 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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Summary: iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B... will assume that F is the unknown free energy of the ab initio system and F0 the known free energy... as to minimize the uctuations in ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 74 | Rustam Z. Khaliullin University of Zrich | ||
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Summary: using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... #12;General approach Calculate accurate ab initio energies for a number of atomic configurations. Fit... a highly-flexible analytical function represented by a ... |
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Source: Swiss Center for Scientific Computing |
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Collection: Computer Technologies and Information Sciences |
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| 75 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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Summary: on reversibly and isothermally switching from the reference total-energy function, Uref, to the ab initio total-energy... yields the dif- ference between the free energy ( F) of the ab initio system and that of a reference... the same melting ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 76 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
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Summary: of the surface energy, and only a few ab initio results have been obtained concerning the step interaction energy... ab initio calculations on a flat and unreconstructed Au(111) surface. We obtain a surface energy of 0... Elastic displacements and ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 77 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
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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 ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 78 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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Summary: .22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides... without a significant increase in the two-body energy deviations from their ab initio values. In some... Initio Energies ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 79 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: -binding models2527 and exact inversions of ab initio cohesive energy curves,23 so the present form of EDIP also... , the relaxation energies are much lower and in reasonably good agreement with ab initio calculations, except... energies E Ef ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 80 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
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Summary: an ab initio fitted EDSM, discussed in Sec. III B below. To this end, the energies of 24 more... the energies of the same 25 configurations that had been calcu lated ab initio ~see Sec. III A! and compared... Surface structure of MgO ''001...: ... |
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Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University |
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Collection: Physics |
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| 81 | Relationships between bridging oxygen 17 O quadrupolar coupling | ||
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Summary: , and relative energies obtained from ab initio cal- culations on the OH 3SiOSi OH 3 molecule in staggered... . As shown in Fig. 5 c , and as predicted in earlier ab initio work,23 the cluster energy minimum occurs... from 120° to 180°. In c is a contour plot of ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 82 | Rate constant for OH,,2 ... reaction | ||
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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 ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 83 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401 | ||
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Summary: and ab initio results for the impurity energies are listed in table 2. It shows that our choice of Au 0... constant, bulk modulus and cohesive energy are all within 15% of the ab initio results. We expect... be based on empirical potential models, which can be fitted ... |
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Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 84 | Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc | ||
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Summary: carried out extensive ab initio calculations, in- vestigating the formation and activation energies... -length conditions. The formation energies obtained from ab initio calcula- tions are shown in Fig. 2 a for both... with the ab ... |
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Source: North Carolina Center for Nanoscale Materials (NCCNM) |
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Collection: Materials Science |
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| 85 | Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1 | ||
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Summary: are the ab initio total energies calculated using the 3 3 3 k-point grid and -point sampling, re- spectively... of de Wijs et al.19 in the sense that we calculate the ab initio free energies of both liquid and solid... will assume that F is the ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Physics |
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| 86 | Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky | ||
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Summary: . Applying an ab initio ap- proach, process i is modeled by the loss of bonding energy in terms of cleavage... displacement of atomic planes.8 Within an ab initio concept, this energy is determined by the extremal... as derived from fitting to ab ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 87 | An Overview of Protein Structure Prediction: From Homology to Ab Initio | ||
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Summary: An Overview of Protein Structure Prediction: From Homology to Ab Initio Final Project For Bioc218... , comparative modeling, threading or fold recognition, and Ab Initio prediction, is described. The accuracy... ) homology modeling, 2) threading or fold recognition, and 3) Ab ... |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 88 | Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2 | ||
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Summary: dependent free energies, and point defect properties have been derived from ab initio calculations. The com... Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 89 | An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band | ||
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Summary: . 8. Calculated translational energy distributions for SH bond fission at 222 nm. Upper: ab initio... energy distributions for SH fission at 243 nm. Upper: ab initio ground state. Lower: semiempirical... initio computation of the relevant ... |
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Source: Butler, Laurie J. - Department of Chemistry, University of Chicago |
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Collection: Chemistry |
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| 90 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
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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 ... |
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Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 91 | E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler | ||
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Summary: and energies in a set of suitably chosen reference configurations. These reference data are calculated with abinitio... ; The forces and energies in the reference structures are computed with VASP, the Vi enna AbInitio Simulation... , the forces, stresses and energies were computed ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 92 | Effective potentials for quasicrystals from ab-initio data Peter Brommer | ||
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Summary: and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio... , stresses and energies were computed with ab-initio methods, and a first version of the fitted effective... structures were created, and their ab-initio forces and ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 93 | Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor | ||
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Summary: ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... energy surfaces which have been verified by ab initio calculations. 16 Finally, the results of quantum J... calculations on an ab ... |
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Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry |
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| 94 | Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 | ||
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Summary: By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys... : Scatter plot of pair potential result (vertical axis) versus ab- initio data (horizontal axis) for energy... dis- tribution functions at 1500K, using ab-initio ... |
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Source: Henley, Christopher L. - Department of Physics, Cornell University |
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Collection: Physics ; Materials Science |
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| 95 | A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 | ||
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Summary: the pairwise term so that the BOP can also reproduce energy differences calculated ab initio. Specifically... A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that use experimental and ab ... |
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Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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| 96 | Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations | ||
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Summary: a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... as a prototype. We first Sec. II generate a database of ab initio energies of various crystalline structures... based on both experimental data and ... |
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Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 97 | ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O + | ||
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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 |
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Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 98 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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Summary: and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 99 | Correlation energy contribution to cohesion in covalent Peter Fulde and Gernot Stollhoff | ||
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Summary: are required for ab initio calculations of cohesive energies. Applications of the formalism are found... is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... , i.e. periodic lattices, refined total energy ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 100 | Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure calculations in | ||
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Summary: Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure... . © 2004 Elsevier B.V. All rights reserved. Keywords: Ab initio electronic structure calculations... their physical properties, can be determined accurately by ab ... |
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Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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