| Sample search results for: ab-initio crystal structure |
| 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: -throughput methods for ab initio crystal structure prediction. Section 4 will summarize the results, and provide... performed comparison between ab initio predicted and experimental crystal structure types for 80 different... ... |
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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 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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Summary: structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... properties responsible for intermolecular interactions. Low temperature crystal structure of indole-3-acetic... , PM3) and ab initio ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 3 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: properties, technical limitations meant that the ab initio calculations could be done only on the crystal... , methods based only on ab initio information for the crystal lack generality. In particular, one would... Ab initio ... |
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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: properties, technical limitations meant that the ab initio calculations could be done only on the crystal... , methods based only on ab initio information for the crystal lack generality. In particular, one would... Ab initio ... |
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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 | A STUDY ON 4-(E)-AMINO-3-[(E)-4-NITROPHENYLAZO]-3-PENTEN-2-ONE AND OTHER RELATED AZOENAMINONES IN CRYSTALLINE STATE | ||
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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... , and are partically ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 6 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
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Summary: bond. Ab initio study of the kaolinite structure, J. Phys. Chem. B, 105 (2001) 10812-10817. 44. L... and chemisorption of n-olefins in the zeolite main channel. Ab initio study of the gmelinite structure, J. Phys... . Smrcok, L. Benco, 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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| 7 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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Summary: that at the origin (crystal structure). The calculated ab initio binding energy in Figure 3a is about 116 kcal... New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based ... |
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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 | Recent Developments in ab initio Thermodynamics | ||
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Summary: . The ab initio calculation of the force-constant ma- trix, and hence the phonon frequencies, of crystals... , we can choose the parameters and so that the structures of the ab initio liquid and the Lennard... . 5 #12;DEVELOPMENTS IN 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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| 9 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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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 ... |
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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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| 10 | 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: . The ab initio calculation of the Helmholtz free energies F of the Fe and FeO perfect crystals... -temperature Fe crystal, a linear combination of this pair-potential model with an ab initio harmonic description... , London WC1E 6BT, UK. Abstract. We present a new ... |
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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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| 11 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
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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 ... |
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Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics |
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Collection: Materials Science ; Chemistry |
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| 12 | CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear | ||
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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... and solids3 . Solid iron in all its known crystal ... |
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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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| 13 | 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: complicated molecular structure. We have performed semi-empirical and ab initio density functional... -1/2). However, it is the geometrical shape of the molecules that determines the crystal structure... on the nitronyl nitroxide group. As the crystal ... |
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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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| 14 | Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003 | ||
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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 ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 15 | 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: as important as a good-quality electronic structure calculation for determin- ing the PES. Since the ab initio... 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 ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 16 | A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES | ||
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Summary: to the bond type and other structural characteristics. PLS (r>0.9) and ab initio shows to predict/calculate d... containing crystal structures necessarily is followed by various studies on both standard2 , non... fourty non-standard and modified nucleobases. The best ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 17 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
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Summary: for the liquids. The ab-initio forces in relaxed crystal and glass structures are zero or extremely small. The EAM... studied stable, metastable and hypothetical structures, and obtained ab-initio enthalpies of formation... and glasses structures contain 100 atoms ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 18 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
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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 ... |
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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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| 19 | Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder | ||
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Summary: Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder... of a novel method (DMQC) of accelerating crystal structure prediction with ab initio methods. We have... of the space of possible ... |
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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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| 20 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: structure calculations can then be performed using ab initio methods [1, 2, 3, 4, 5]. Still, investigating... hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 21 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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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, ... |
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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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| 22 | 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: The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 23 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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Summary: by Juan Sanchez, it was recognized that large discrepancies between CALPHAD and ab initio structural... 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 ... |
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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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| 24 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: by ab initio methods, including performing simulations that model coexisting liquid and crystal phases... 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular ... |
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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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| 25 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
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Summary: Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ab initio calculations. Including... . This is even more crucial for ab initio calculations ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 26 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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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 ... |
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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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| 27 | Complementary approaches to the ab initio calculation of melting properties | ||
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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 ... |
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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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| 28 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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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 ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 29 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
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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) ... |
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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 | Publications 1. Optical limiting properties of CdS nanowires, Muthukumar Sai, J. Reppert, C.S. Sandeep, S. | ||
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Summary: structure and vibrations of p-diaminobenzene studied by ab initio calculations. W.B.Tzeng and K.Narayanan, J... structure and vibrations of hydroquinone by ab initio calculations and resonant two-photon ionization... -methylaniline in the S0 and S1 states studied by ... |
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Source: Preyer, Norris - Department of Physics and Astronomy, College of Charleston |
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Collection: Physics |
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| 31 | W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390 | ||
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Summary: for guiding the crystallization experiment, whereas the ab initio method is not always reliable enough... -based and ab initio methods. The preli- minary version of the server was ranked among the top domain prediction... . These methods can be roughly classified into four categories: ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 32 | Ab Initio Insights on the Shapes of Platinum Nanocatalysts | ||
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Summary: and lattice parameters for the seven Pt crystals shapes. (a) Ab initio: (E Eoct* ) where Eoct* indicates... as function of crystal size is pre- sented in Figure 1d, and it is compared with ab initio and experimental... as the corresponding 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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| 33 | Knowledge discovery using data mined from Nuclear Magnetic | ||
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Summary: text and/or ab initio to provide corresponding structure for input spectra... Model Calculation NMR... sets of input structures produced with random displacements of < 5% · Ab initio performed in ESPRESSO... is powerful local probe of atomic ... |
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Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research |
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Collection: Computer Technologies and Information Sciences |
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| 34 | 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: frequencies.22 There has also been much DFT work on dif- ferent crystal structures of Fe at high pressures... and properties of the main candidate crystal structures at pres- sures up to core values. Very recently, we have... with the pseudopotential approach. We report detailed tests on different ... |
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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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| 35 | Poster session Retinal protein action | ||
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Summary: (Duisburg) Ab initio calculations on retinal model chromophores Minoru Sugihara, Volker Buß, Peter Entel... Waheed A. Adeagbo, Peter Entel (Duisburg) Melting of water clusters from ab initio point of view Heike C... /Cr/Fe trilayers with extended transition metal impurities: An ab ... |
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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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| 36 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
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Summary: cluster structures. Moreover, although ab initio investigations for sodium chloride clusters ðNaClÞn have... by previous ab initio calcula- tions, and the six-ring structures were energetically favored in the previous... the pseudopotential total energies of NaCl ... |
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Source: Wang, Yayu - Department of Physics, Tsinghua University |
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Collection: Physics ; Materials Science |
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| 37 | Curriculum Vitae Elisa Liberatore | ||
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Summary: with a recent work of McMahon and Ceperley, using the Ab Initio Random Structure Search method and DFT energies... -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab ... |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group |
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Collection: Physics |
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| 38 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: , the change of internal energy E is the difference between the ab initio energy of the perfect Fe crystal... vibrational frequencies of the Fe crystal without and with the X atom. The ab initio calculation of lattice... .pondaven@univ-brest.fr). ... |
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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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| 39 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: for the BaxScyOz surface coating layer structures. #12;FIG.1. Comparison between ab initio calculated... BaO and Sc2O3 structures which are obtained from fully-relaxed ab initio bulk calculations. µ0... ). In the first test, ab ... |
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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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| 40 | 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... method which is one of the successful ab initio structure prediction methods. Discussion: The goal of ab... with local ... |
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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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| 41 | 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... Institutes of Health 2005 X "High-accuracy Protein Structure Modeling" 3 75 5 2 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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| 42 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,, | ||
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Summary: demonstrate that use of ab initio structural and energetic data by themselves are not sufficient to obtain... geometrical parameters used in the ab initio calculation were varied in the structural optimization... surfaces supplemented with ab ... |
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Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University |
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Collection: Chemistry ; Computer Technologies and Information Sciences |
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| 43 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: - structure implementation of GGA, and specifically in the use of PAW to calculate the total ab initio free... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on ... |
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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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| 44 | May 19, 2011 CURRICULUM VITAE | ||
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Summary: ., Hafner J. (2008). Crystal structure prediction of LiBeH3 using ab initio total-energy calculations... ). Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem... ... |
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Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook |
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Collection: Materials Science ; Physics |
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| 45 | ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O + | ||
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Summary: ray crystal structure [42]. h Abinitio H 5 O + 2 structure [2]. TABLE II. Bondlengths and bond... liquid water [7]. e Abinitio H 13 O + 6 structure [3]. f Abinitio H 9 O + 4 structure [3]. g X... be useful to have a ... |
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Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 46 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
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Summary: by ab initio calculations. For a cubic crystal, there are three independent elastic constants 11C , 12C... factors We have used the atomic positions calculated ab initio for computing theoretical structure factors... Elastic displacements and step interactions on ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 47 | 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... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... force ab initio calcula- tions using ... |
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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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| 48 | 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: to the ab initio data for the hypothetical B1 structure is obtained by averaging the differences between... of the B1 structure to a larger value of a = 5.400 °A eV than the adjusted ab initio data (5.184 °A) (see... parameters are first fitted to ... |
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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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| 49 | Protein Structure Analysis Iosif Vaisman | ||
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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 ... |
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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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| 50 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: set 111 in excellent agreement with ab initio results. Disor- dered structures and phase transitions... to that of the crystal.67,68 Ab initio molecular-dynamics simulations of quenching a 64-atom liquid predict almost 97... using an ab ... |
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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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| 51 | PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys | ||
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Summary: by the ratio of exact ab initio agreement to the number of available structure comparisons: LB = Ne + Nai Nt... intermetallic com- pounds with structures Cd3Mg-D019, CdMg-B19, and CdMg3- D019. Ab initio ground states exist... with the C15 and Cb ... |
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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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| 52 | Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data | ||
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Summary: 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 ab initio... with ab initio values for the impurity molar volumes in 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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| 53 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: of hexagonalclosepacked iron are calcu lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ab initio calculations are based on densityfunctional theory... .10.+h 62.50.+p I. INTRODUCTION Abinitio techniques based ... |
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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 | Halide adsorption on single-crystal silver substrates: dynamic | ||
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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 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 55 | September 2, 2010 CURRICULUM VITAE | ||
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Summary: ). Crystal structure transformations in SiO2 from classical and ab initio metadynamics. Nature Materials 5... , 623- 626. 32. Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio... of hydrostatic ... |
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Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook |
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Collection: Materials Science ; Physics |
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| 56 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
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Summary: Mg2.82-D021 are sta- ble. An additional ab initio phase with the Au3Mg5-D8m structure is also stable... intermetallic compounds with structures Cd3Mg-D019, CdMg-B19, and CdMg3-D019. Ab initio ground states exist... with the InMg2 structure. Cd-Mg ... |
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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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| 57 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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Summary: Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... to give an ab initio approach to treating chemical ... |
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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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| 58 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: structural and elec- tronic properties, we performed a combined classical and ab initio molecular dynamics... the core dislocation structures and slab size for the ab initio simulations. The Si-Si, Si-C and C- C... hal-00171009,version1-11Sep2007 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 59 | Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth | ||
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Summary: 1829~97!006243# I. INTRODUCTION MgO is an ionic crystal with the NaCl structure. There exist a number of ab initio... Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... to the ab ... |
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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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| 60 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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Summary: al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... will assume that F is the unknown free energy of the ab ... |
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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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| 61 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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Summary: to the zero-pressure bcc crystal, and we obtain their values directly from GGA calcu- lations. Our ab initio... .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline ... |
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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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| 62 | www.sciencemag.org/cgi/content/full/312/5777/1199/DC1 Supporting Online Material for | ||
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Summary: of a -cobalt crystal (fcc lattice structure) in a collapsing carbon nanotube. While the tube collapses, the Co... , which are in an excellent agreement with the results obtained from ab initio calculations. At the same... time, the DFTB method being computationally less expensive than the ... |
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Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki |
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Collection: Materials Science |
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| 63 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
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Summary: is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 Constant... no extra parameter is introduced. One can easily extend the above derivation to Ab-initio MD. In 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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| 64 | List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands. | ||
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Summary: .; King, F. W.; An ab initio calculation of the cyclopropylcarbinyl radical. J. Mol. Structure, 1976, 35... -6501. 27. Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; Ab initio electronic structure calculations... . B.; An ab ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 65 | Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2 | ||
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Summary: . Ab initio calculations Structural and conformational energies were computed within the ab initio... or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... - scribe many of the key ... |
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Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
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Collection: Chemistry |
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| 66 | Ab initio elastic properties and tensile strength of crystalline hydroxyapatite | ||
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Summary: on stoichiometric hydroxyapatite (HAP) crystal using an ab initio technique. These results compare favorably... of the mechanical properties of stoichiometric HAP crystal using a highly accurate ab initio technique. The goal... ) crystals [30]. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 67 | Predicting Crystal Structures with Data Mining of Quantum Calculations Stefano Curtarolo,1 | ||
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Summary: ab initio energy calculations, we show that the energies of different crystal structures in binary... the structure of a binary alloy. In fact, these corre- lations can be used to develop an ab initio data... Predicting ... |
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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 | AN: MR24A-02 TI: Oscillation Laue Analysis (OLA) -A new crystal structure determination method for mineral | ||
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Summary: elements in the periodic table, and allows the routine ab initio solution of unknown structures... HR: 16:15h AN: MR24A-02 TI: Oscillation Laue Analysis (OLA) - A new crystal structure determination... capabilities of single crystal X-ray diffraction and X-ray ... |
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Source: Downs, Robert T. - Department of Geosciences, University of Arizona |
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Collection: Geosciences |
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| 69 | Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 | ||
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Summary: ). For the high-T portion, we took one snapshot of each structure at the end of a short ab-initio MD run. Typi... % in Mg concentration). For 21 selected candidate structures, we sub- sequently did a full ab-initio... Empirical oscillating potentials for alloys from ab-initio fits Marek ... |
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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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| 70 | American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx | ||
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Summary: set against which to test these different EOS, ab initio electronic structure pseudopotential... to a test material. Of the EOS considered, when compared against ab initio compressional data for hcp... to ensure that the appropriate (ideally obtained from experiments or ... |
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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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| 71 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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Summary: from crystal structure was optimized using various methods. In general, ab initio bond lengths... molecular properties responsible for intermolecular interactions. Low temperature crystal structure... , MNDO, AM1, PM3) and ab ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 72 | This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a | ||
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Summary: into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... feature of ab initio approaches is that they ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 73 | Introduction Over the last 40 years, ab initio methods | ||
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Summary: on the structure of the materials involved, and without knowl- edge of the crystal structure, ab initio com... structure, simulation. #12;the crystal structure prediction problem. This is because 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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| 74 | i#######i#### #########i# | ||
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Summary: of ab initio simulations. The analysis of local hydration structure of ions in hexagonal ice... SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP--08--21E ###I# #12; ###: 538.971; 539.21; 544.272 PACS... # ########### ####### #### ### ########### i### # ########### ###. Solute ions at the ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 75 | i i 'i i WWW--i i http://www.icmp.lviv.ua/ | ||
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Summary: effects leads to correct hydration structure of Cl- ion obtained by means of ab initio simulations... ' & $ % T.Bryk, I.Klevets SOLUTE IONS AT THE ICE BASAL SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP08... Cl- i - i i i . Solute ions at the ice basal surface: ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 76 | This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research | ||
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Summary: 's personal copy Ab initio calculations on the free energy and high PT elasticity of face-centred-cubic iron... 22 January 2008 Editor: R.D. van der Hilst Available online 16 February 2008 Abstract Ab initio... of iron; ab initio calculations; free energy; ... |
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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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| 77 | A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 | ||
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Summary: by 12% in comparison with ab initio prediction. The description of more open structures could... A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that crystallize in the f.c.c. structure. ... |
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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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| 78 | Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert | ||
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Summary: initio calculations of density and bulk modulus for Mg-perovskite. Furthermore, ab initio... temperature and composition. To correctly predict ab initio calculations for the shear modulus of Mg... to be an inconsistency between ab initio and ... |
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Source: Deschamps, Frédéric - Institut für Geophysik, Eidgenössische Technische Hochschule Zürich (ETHZ); Utrecht, Universiteit - Faculty of Geosciences, Seismology Group |
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Collection: Geosciences |
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| 79 | Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean | ||
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Summary: in the core. This was for three reasons: (1) ab initio calculations have shown that the structure becomes... to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened ... |
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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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| 80 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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Summary: : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ... |
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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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| 81 | AUGUSTUS as ab initio method Mario Stanke | ||
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Summary: algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ab initio... AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 82 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 064207 (6pp) doi:10.1088/0953-8984/20/6/064207 | ||
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Summary: ) doi:10.1088/0953-8984/20/6/064207 Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio... such structures highly unstable. Very recently, on the basis of an ab initio calculated force field approach... of a single layer of h-BN on top of a Rh(111) ... |
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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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| 83 | 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: to simulate ideal brittle behavior, no structural relaxations were allowed. The ab initio values for G xi... Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R... Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an 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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| 84 | MaterialsScienceandEngineeringDepartmentColloquium 4:00 p.m., monday, September 19, 2011 | ||
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Summary: for structure discovery. The first approach - based on evolutionary algorithms coupled to ab-initio relaxations... Across Length Scales - from Crystal Structures to Metamaterials Professor Richard Hennig Department... on modern supercomputers - can accurately predict how atoms arrange into ... |
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Source: Shim, Moonsub - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign |
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Collection: Materials Science |
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| 85 | Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations | ||
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Summary: Band gap engineering in amorphous AlxGa1ÀxN: Experiment and ab initio calculations Hong Chen... 3.27 eV a-GaN to 5.95 eV a-AlN have been synthesized. Ab initio molecular dynamics calculations... of the substrate. The properties of amorphous GaN have been calculated using ab ... |
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Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 86 | Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations | ||
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Summary: Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... crystalline structures of metals can be calculated by ab initio methods, computational limitations prevent... and the instability of the bcc and sc ... |
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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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| 87 | Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1 | ||
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Summary: for an ab initio equili- bration; structural snapshots were then taken every 200 fs from a 4 ps production... calculations for crystal- line water, we now apply this methodology to the ab initio liquid phase. The liquid... the optical transmission window of liquid ... |
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Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn |
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Collection: Materials Science |
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| 88 | QUASICRYSTALS AND COMPLEX ALLOYS: Informal symposium | ||
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Summary: , Cornell, "Ex Nihilo Prediction of Crystal Structures: High-Pressure Phases in the Li-Be System" (title... Schopf, Stuttgart Univ. (with Prof. H.R. Trebin, Dr. Peter Brommer), "Analytical potentials fitted to ab-initio... , "Structure and stability of i- AlMnPd phases" 3:45 Dr. Michael Engel, Univ. of ... |
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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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| 89 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
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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 ... |
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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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| 90 | Solid State Nuclear Magnetic Resonance 27 (2005) 233241 Calculation of bridging oxygen 17 | ||
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Summary: -1173, USA Received 14 September 2004; received in revised form 20 January 2005 Abstract Ab initio band-structure... quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation Ted M. Clark, Philip J... in these compounds were also investigated by performing ... |
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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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| 91 | Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2 | ||
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Summary: By the application of an ab initio density functional approach the structural and phase stabilities, enthalpies... of the ab initio approach. Results for ZrCr2 and ZrMn2 are compared in order to corroborate the structural... calculated. All free ... |
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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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| 92 | DANIELE CHERMISI Tutor: Prof. Paolo Postorino | ||
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Summary: lacking · Optical spectroscopy and diamond anvil cell (DAC) · Ab-initio technique applied to high pressure... of the charge trasfer precurring the IMT. #12;DANIELE CHERMISI Iodio liquido: ab-initio molecular dynamics... of temperature and pressure ·ab-initio molecular dynamics on liquid iodine @ CASPUR in collaboration with L |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group |
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Collection: Physics |
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| 93 | Relationships between bridging oxygen 17 O quadrupolar coupling | ||
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Summary: to connect measured 17 O NMR parameters to structural features. Indeed, the Tossell group's ab initio... have performed ab initio calculations on the model cluster OH 3SiOSi OH 3 with lithium or sodium... 9 have shown that ab initio quantum ... |
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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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| 94 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8 | ||
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Summary: .edu Received 25 April 2003 Published 23 July 2003 Online at stacks.iop.org/JPhysCM/15/S2387 Abstract Ab initio... . In a series of ab initio calculations 0953-8984/03/312387+09$30.00 © 2003 IOP Publishing Ltd Printed in the UK... and Grandinetti [18] used ab initio ... |
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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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| 95 | 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... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ab initio ... |
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Source: Swiss Center for Scientific Computing |
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Collection: Computer Technologies and Information Sciences |
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| 96 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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Summary: from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab InitioContinuum Coupling A more... that are accessible in practice. Abbreviations used in this figure: AIMD, ab ... |
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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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| 97 | Infrared Spectroscopy of Bis(4-nitrophenyl) Disulfide Grown on a Pb Layer M. D. McCluskey, D. I. Grover, and K. K. Zhuravlev | ||
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Summary: and infrared spectroscopy. The optimized structure of the molecule was determined by ab initio calculations... may be a result of absorption by the Pb layer. Ab initio calculations were performed in order... -2814, U. S. A. (Received August 16, 2002; CL-020697) ... |
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Source: McCluskey, Matthew - Department of Physics and Astronomy, Washington State University |
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Collection: Physics |
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| 98 | 1 INTRODUCTION Theories of the mineral-water interface or electrical | ||
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Summary: the ab initio structures fairly accurately. These surface structures and force field parameters were used... be needed to improve upon these re- sults. 3 RESULTS 3.1 Ab initio structures and adsorption energies... . Comparison of ... |
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Source: South Bohemia, University of - Faculty of Science |
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Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology |
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| 99 | Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods | ||
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Summary: OF THE CALCULATIONS The ab initio procedure consists of three parts: the elec- tronic structure, the vibrational... ( )--ab initio, many- body with and without constraints--show the same structure with roughly the same... Reevaluating electron-phonon coupling ... |
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Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University |
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Collection: Physics |
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| 100 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
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Summary: describes the preparation of structural models and the methodology implemented for ab initio molecular... the Vienna Ab-initio Simulation Package (VASP/VAMP).65,66 The resulting structural relaxation next... for predictions of ab initio optimized ... |
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Source: Batista, Victor S.- Department of Chemistry, Yale University |
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Collection: Chemistry |
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