| Sample search results for: ab initio valence |
| 1 | Doorway mechanism for Dissociative Electron attachment | ||
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Summary: ;Doorway Step #2 Coupling with a valence state adiabatic diabatic Ab initio: Two states Balance... Dipolebound state EA 100 meV nonbonding Valence state resonance Er 13 eV antibonding #12;Dipolebound vs... Valence States VDEVDE RR R V R V #12;Doorway mechanism V R neutral DB ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 2 | List of Figure Captions Figure 1. Comparison of the density of states as a function of energy obtained ab initio to the density of | ||
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Summary: obtained ab initio to the density of states for a parabolic approximation to the valence and conduction... ) regimes. The dashed lines corresponds to EF using the ab initio density of states, the solid lines... is a constant distance from the valence band edge. For ... |
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Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 3 | Covalent Bonding in Ammonia from Several Perspectives Frank Rioux | ||
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Summary: provided by ab initio quantum mechanics do not directly support the concept of the localized electron pair... four atoms each with an odd number of valence electrons (5,1,1,1), giving the molecule the magic number... of eight valence electrons or four pairs in the Lewis formulation. In the non-geometrical ... |
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Source: Rioux, Frank - Department of Chemistry, College of Saint Benedict, Saint John's University |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 4 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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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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| 5 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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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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| 6 | J. Phys. Chem. 1981, 85, 1662-1666 -CHO t CHO | ||
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Summary: . Analysis of Core Potential Renormalization. Consider the overlap of the ab initio valence orbitals on two... potential must reproduce. (b)Using valence orbitals from (a)evaluate the ab initio two-electron valence-valence... while including ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 7 | Coupling between dipole-bound and valence states: the nitromethane anion | ||
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Summary: - bound and valence states using ab initio methods is discussed, and our `primitive' diabatisation scheme... as half the smallest splitting. High level ab initio calculations are performed to compute the two states... , an adiabatic picture has been adopted, and ab ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 8 | Recent Developments in ab initio Thermodynamics | ||
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Summary: potential between valence electrons and atomic cores is replaced by an ab initio pseudopotential that has... Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab ... |
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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 | Eur. Phys. J. D 35, 207216 (2005) DOI: 10.1140/epjd/e2005-00078-8 THE EUROPEAN | ||
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Summary: state of HCCCN- are studied separately using high level ab initio methods. Predictions for the geometry... a diabatic model potential to the ab initio data. In particular, the two-dimensional cuts allow us to examine... 16] the coupling estimates have been inferred from ab ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 10 | Qualitative Orbital Picture and Semi-Empirical Methods F Some of the material contained in the early parts of this Appendix appears, in | ||
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Summary: ). The valence-state IP's and EA's, and hence the Uµ,µ are evaluated from the results of ab initio calculations... , as indicated earlier, from valence-state energies (ab initio for INDO and experimental for MINDO) of the atom... -called ab ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 11 | 246 List Of Abbreviations List Of Abbreviations | ||
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Summary: 246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... of Electron Separability TIP Total Ion Potential TM Transition Metal UHF Unrestricted Hartree-Fock VB ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 12 | c-IGZO4 by Vienna Ab-initio Simulation Package | ||
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Summary: c-IGZO4 by Vienna Ab-initio Simulation Package InO2 GaZnO2 Experimental and Theoretical Study... stoichiometry (i.e. oxygen vacancy, charge density & charge traps ) Ab-initio calculations -simulation of c... 4-x As dep IGZO4 As dep IGZO4-x EF Valence Band Valence Band Valence Band ... |
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Source: Dalang, Robert C. - Section de Mathématiques, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Mathematics |
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| 13 | 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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| 14 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 15 | The Most Elementary Molecular Orbital Models Contain Symmetry, Nodal Pattern, and Approximate Energy Information | ||
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Summary: principles as they are in so-called ab initio methods (see Section 6). Rather, either experimental data... or results of ab initio calculations are used to determine the parameters in terms of which V is expressed... electron-electron interactions as well as in the manner experimental data or ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 16 | Electronic structure of transition metal high-k dielectrics: interfacial band offset energies for microelectronic devices | ||
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Summary: in the energies of the highest valence band states with respect to vacuum. This is consistent with ab initio... spectroscopy (XAS) are combined with ab initio calculations to identify the compositional variation of the band... .55.þf; 73.20.At Keywords: Ab ... |
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Source: Ade, Harald W.- Department of Physics, North Carolina State University |
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Collection: Physics |
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| 17 | 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: Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ... |
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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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| 18 | Introductory Training on Theoretical Spectroscopy | ||
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Summary: is to provide attendees with both the theoretical foundations and the knowledge about ab initio calculations... An ETSF training project: experience of an undergraduate student 10h00 - 10h10 Introduction to ab initio... concerning valence electron spectroscopy - present the two most ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 19 | The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics | ||
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Summary: ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... to ab initio charge distributions on a representative set of finite clusters. The nonelectrostatic... -volume curves for cubic, tetragonal, orthorhombic and rhombohedral. The ab ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 20 | 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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| 21 | 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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| 22 | AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES | ||
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Summary: AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES M. SUGIHARA1 , H. MEYER2 , P... , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... . The behavior of trimethine, [C7H15N2]+, in water has also been simulated. 1 Introduction The ... |
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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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| 23 | VOLUME 83, NUMBER 19 P H Y S I C A L R E V I E W L E T T E R S 8 NOVEMBER 1999 Electronic Configuration of Yb Compounds | ||
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Summary: configurations in Yb compounds. Both approaches are based on ab initio band structure meth- ods, in which the Yb... [4] is ab initio and solely solid state based. It has the advantage of being able to describe... of the localized f electrons, are used. The results show that in all Yb compounds the ... |
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Source: Delin, Anna - Institutionen för Materialvetenskap, Royal Institute of Technology, Sweden (KTH); Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet |
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Collection: Materials Science ; Physics |
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| 24 | 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: , choice of ab initio method, and split between core and valence states. At present, ab initio dynamical... IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ... |
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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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| 25 | From kp to atomic calculations applied to semiconductor heterostructures | ||
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Summary: . A good agreement is found between the classical linear and Ab initio calculations for the valence band... , it appears necessary to use ab initio calculations in order to provide either input parameters for k... .2 is an example of using ab initio ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 26 | MAGNETIC RESONANCE IN CHEMISTRY, VOL. 34, 646-649 (1996) Ab Znitio Studies of the [AX] Spin Systems of cis- | ||
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Summary: ,University of Oslo, P.O. Box 1033Blindern, N-0315 Oslo,Norway Ab initio calculations of all indirect spin... results is estimated and their values are compared with recent experimental data. Ab initio calculated... accurate and provide informationnot availablefrom experiment. KEY WORDS NMR; I4N;I5N; "F; ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 27 | Physica B 359361 (2005) 145147 Interaction between itinerant and localized electrons at finite | ||
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Summary: temperatures in pure hcp Gd: an ab initio DLM study Sergii Khmelevskyia,Ã, Ilja Tureka,b , Peter Mohna a Center... ab initio band-structure calculations and employing the disordered local moment formalism we study... the ab initio calculations based on density ... |
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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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| 28 | Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Applications to Classical Dynamics Calculations | ||
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Summary: from accurate ab initio energy values and sometimes derivatives of the energy. Over the past several... a minimum of expensive ab initio electronic structure calculations. These methods include the use of cubic... is necessary to overcome poor derivative properties near the ab ... |
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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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| 29 | Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes | ||
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Summary: Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be calculated easily using ab initio calculations and fitting ... |
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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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| 30 | Correlation energy contribution to cohesion in covalent Peter Fulde and Gernot Stollhoff | ||
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Summary: is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... is to discuss those ab initio type of calculations of the correlation contributions to cohesion. From them... are required for ab initio calculations of cohesive energies. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 31 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 13 (2001) 86978706 PII: S0953-8984(01)24875-9 | ||
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Summary: of the present ab initio calculations confirm this picture of localized f electrons which determine the valency... have s, p, d and even f character. The formalism presented below allows the ab initio determination... [12] is an ab initio ... |
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Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet |
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Collection: Physics ; Materials Science |
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| 32 | ElectronIon Structure Functions 5.1 Introduction | ||
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Summary: of the binary mixture[1]. In figures 5.1 and 5.2, we compare this simple approach to the full abinitio Car... . Even abinitio techniques are hampered by finite size effects; for simple metals integral equation... .3 5.5 where a comparison with an abinitio calculation of the pseudoatom by Chetty, et al[9] is made |
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Source: Louis, Ard - Department of Chemistry, University of Oxford |
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Collection: Chemistry |
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| 33 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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Summary: ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 34 | 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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| 35 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 36 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 37 | 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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| 38 | 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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| 39 | Enginnering Computation Validation Connection Designing ab initio calculations | ||
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Summary: Enginnering Computation Validation Connection Designing ab initio calculations Francesco Sottile... Computation Ab initio The term ab initio indicates that the calculation is from first principles... Connection Computation Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 40 | Knowledge discovery using data mined from Nuclear Magnetic | ||
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Summary: cyberinfrastructure · Method Solid State ab initio calculations Nuclear Magnetic Resonance (NMR) Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... input table Search Extract Doc source Solr Index Access Control figure formula ... |
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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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| 41 | 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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| 42 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
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Summary: -EELS for a SWCNT atomically-resolved valence EELS Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations... -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 43 | JOURNAL DE PHYSIQUE Colloque C5, suppl6ment au nolO, Tome 49, octobre 1988 | ||
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Summary: JOURNAL DE PHYSIQUE Colloque C5, suppl6ment au nolO, Tome 49, octobre 1988 AB-INITIO CALCULATION... in these studies have not been entirely ab initio in the sense that assumptions regarding the starting atomic... by determining the local distribution of valence electron charge density. The structures are ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 44 | 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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| 45 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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Summary: 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 density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ... |
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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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| 46 | An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band | ||
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Summary: . The effective valence shell Hamiltonian (H ab initio many-body perturbation technique is used to calculate... in collaboration with Butler et al.'s experimental study, using the ab initio effective valence shell Hamiltonian... are performed, one in which the ground ... |
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Source: Butler, Laurie J. - Department of Chemistry, University of Chicago |
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Collection: Chemistry |
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| 47 | Electronic structure of high-k transition metal oxides and their silicate and aluminate alloys | ||
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Summary: energies and valence band structures for ZrO2 and TiO2 from ab initio calculations. FIG. 7. a Deconvolution... states 1.6 eV , and iii bonding states 6 eV valence band features obtained from the ab initio... valence bandwidth for ZrO2 of ... |
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Source: Ade, Harald W.- Department of Physics, North Carolina State University |
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Collection: Physics |
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| 48 | 1999 Macmillan Magazines Ltd Understanding the valency | ||
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Summary: ab initio were too negative, they were uniformly shifted by 43 mRy to agree with the observed valence... theoretical investigation of the rare- earth elements and their sulphides using ab initio electronic... , and 2 for divalent, systems. By performing ab ... |
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Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet |
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Collection: Physics ; Materials Science |
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| 49 | Band-tail states and the localized-to-extended transition in amorphous diamond Jianjun Dong and D. A. Drabold | ||
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Summary: entirely from ab initio methods, but there are two problems with this: i the statistics are poor because... of the small cell size and ii the unphysically large number of defects ob- tained in virtually all ab initio... in the valence-band tail and midgap region are computed with two ... |
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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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| 50 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ... |
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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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| 51 | Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | ||
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Summary: curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ... |
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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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| 52 | Extending first principles modeling with crystal chemistry: a bond-valence based classical | ||
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Summary: in these systems. Density func- tional theory (DFT)[3] and other ab initio techniques have been proven... Extending first principles modeling with crystal chemistry: a bond-valence based classical... is derived from a well-known crystal chemistry approach, in which Brown's Rules of Valence[l, 2] are used |
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Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science ; Chemistry |
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| 53 | ELSEVIER Surface Science 330 (1995) L657-L664 surface science | ||
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Summary: and Mo(110) has been investigated using photoelectron spectroscopy and ab initio self-consistent field... . Keywords: Ab-initio quantum chemical methods and calculations; Atom-solid interactions; Gold; Metal... . Kuhn / Surface Science 330 (l 995) L657-L604 1 spectroscopy and ab-initio SCF calcu- lations |
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Source: Goodman, Wayne - Department of Chemistry, Texas A&M University |
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Collection: Chemistry |
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| 54 | Ab initio study of P,T-parity violation effects in polar heavy-atom molecules | ||
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Summary: Ab initio study of P,T-parity violation effects in polar heavy-atom molecules Anatoly V. Titov... ab initio nonrelativistic calculations of PNC effects in TlF followed by the relativistic scaling... (RECPs) employing operators of types: radially-local (semi-local) pseudopotentials; Huzinaga-type ... |
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Source: Titov, Anatoly - Laboratory of Molecular Beams, Petersburg Nuclear Physics Institute |
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Collection: Physics |
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| 55 | 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 by using fully quantum 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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| 56 | 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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| 57 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... the state- of-art ab initio calculations were ... |
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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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| 58 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 59 | The ReaxFF PolarizableReactiveForce Fields for Molecular Dynamics Simulationof | ||
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Summary: ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... (Electronegativity, hardness, and the sizes of the core and shell) which are determined once by fitting to ab initio... , orthorhombic, tetragonal and cubic phases of BaTiO3 from DFT-GGA calculations. Table 1 ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 60 | INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 14 (2006) 721731 doi:10.1088/0965-0393/14/4/013 | ||
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Summary: that accurately reproduces the `true' valence densities, obtained from ab initio calculations, in the regions... electron that reproduces ab initio electronic structure calculations. This approach offers the possibility... the ab initio density ... |
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Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Physics ; Materials Science |
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| 61 | 26 July 1996 ELMVIER Chemical Physics Letters 257 (1996) 224-228 | ||
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Summary: , but on a substituted disordered form of PA!). We report here ab initio calculations up through N = 49 (C,,H ,& and show... developed a new ab initio quantum mechanical program (PS-GVB/NLO) [1l- 131which allows predictions... of hyperpolarizabilities for large molecules IO-20 times faster than previ- ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 62 | 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: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
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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 | Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach | ||
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Summary: of the transition moment functions at the ab initio all-electrons level with accurate treatment of core-valence... -body multipartitioning perturbation theory was used for ab initio all-electron transition moment calculations... correlations. As a result, excellent agreement between ... |
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Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 64 | JOURNAL DE PHYSIQUE Colloque C4, supplkment au no 10, Tome 32, Octobre 1971, page C4-254 ESCA STUDIES OF CORE AND VALENCE ELECTRONS | ||
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Summary: . For the interpretation of the molecular orbital spectra we have employed semiempirical (CNDO) and ab initio ca... be determined to within a few electron volts from ab initio quantum mechanical calculations within the Hartree... and orbital energy shifts obtained from ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 65 | Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2 | ||
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Summary: as a function of valence electron number N as derived from the DOS of ZrCr2. AB INITIO STUDY OF GROUND... Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio density ... |
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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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| 66 | 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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| 67 | 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 initio ... |
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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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| 68 | Ab initio study of W-Al-Co-Ni: An approximant of the decagonal Al-Co-Ni quasicrystal Kai H. Hassdenteufel,1 Artem R. Oganov,1,3 Sergiy Katrych,2 and Walter Steurer1, | ||
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Summary: Ab initio study of W-Al-Co-Ni: An approximant of the decagonal Al-Co-Ni quasicrystal Kai H... ; revised manuscript received 19 February 2007; published 30 April 2007 We have performed ab initio... by a combina- tion of experiment and ab initio calculations9,10 or even ... |
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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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| 69 | Calculations of energy levels for atoms with several valence electrons | ||
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Summary: initio method for doing high-accuracy calculations for atoms with more than one valence electron... Calculations of energy levels for atoms with several valence electrons V. A. Dzuba and V. V... 1996; resubmitted 5 May 1996 Pis'ma Zh. E´ksp. Teor. Fiz. 63, No. 11, 844848 10 June 1996 A new ab |
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Source: Kozlov, Mikhail G - Neutron Research Division , Petersburg Nuclear Physics Institute |
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Collection: Physics |
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| 70 | Development of a bond-valence molecular-dynamics model for complex oxides Young-Han Shin, Valentino R. Cooper, Ilya Grinberg, and Andrew M. Rappe* | ||
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Summary: . The reference structures were obtained from ab initio density- functional-theory molecular-dynamics simulations... smaller than the Born effective charges in PT as computed FIG. 1. Energy comparison between the ab initio... Development of a bond-valence molecular-dynamics model for ... |
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Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science ; Chemistry |
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| 71 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: 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 dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;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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| 72 | Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods | ||
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Summary: Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... to the value 0.805 quoted for nearly three decades in the ... |
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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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| 73 | Effect of core-valence electron correlation in low-energy electron scattering with Ca atoms Jianmin Yuan1,2 | ||
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Summary: , and the results presented are com- pletely from ab initio calculations. In summary, core-valence correlation... Effect of core-valence electron correlation in low-energy electron scattering with Ca atoms Jianmin... of core-valence electron correlation on the scattering of electrons with ... |
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Source: Lin, Chii-Dong - Department of Physics, Kansas State University |
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Collection: Physics |
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| 74 | Precision Calculations of Atoms with Few Valence Electrons | ||
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Summary: Introduction The reliable and accurate ab initio methods for atomic calculations are necessary not only... Precision Calculations of Atoms with Few Valence Electrons M. G. KOZLOV Petersburg Nuclear Physics... for valence electrons of an atom. The low-energy part of atomic spectrum is found by solving the ... |
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Source: Kozlov, Mikhail G - Neutron Research Division , Petersburg Nuclear Physics Institute |
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Collection: Physics |
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| 75 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ... |
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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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| 76 | 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: Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 77 | 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: .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 78 | On the interatomic Coulombic decay in the Ne dimer S. Scheit,a) | ||
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Summary: , to inaccuracies in the ab initio PES or decay widths. Especially the computation of inner valence hole states PES... from very accurate ab initio calculations.14 The main difference introduced in the initial PES... 2.5 Å. Since in the present calcula- tions using the improved ... |
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Source: Moiseyev, Nimrod - Department of Chemistry, Technion, Israel Institute of Technology |
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Collection: Chemistry ; Physics |
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| 79 | 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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| 80 | Quantum confinement induced strain in quantum dots Xinyuan Zhang,1 Pradeep Sharma,1,2, | ||
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Summary: structure is available, ranging from all-electron methods to approximate ab initio approaches self... . This will be made more precise when we present our EFM and ab initio results. Before discussing the more complicated... contributions from the heavy-hole band and the light-hole band are offsetting. We now ... |
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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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| 81 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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Summary: Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 82 | Relativistic ab initio treatment of the second-order spin-orbit splitting potential of rubidium and cesium dimers | ||
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Summary: of Rb2 and Cs2 using a relativistic ab initio configuration-interaction valence bond method. This so... electronic structure formalism. We opted for an ab initio valence bond method where correlation is included... - spectively. The relativistic ... |
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|
Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 83 | 6930 Journal of the American Chemical Society 1 100:22 / October 25, 1978 Low-Lying Electronic States of Unsaturated Carbenes. | ||
|
Summary: -23-26Bauschlicher et a1.,17,23.24326,29and Harding and Goddard*' have carried out careful ab initio * Cdrnille dnd... the body of earlier ab initio and semiempirical work in which the highly correlated `AIstate was not well... s e m i e m p i r i ~ a l ~ ~ - ~ land ab ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 84 | TUDE DE LA STRUCTURE LECTRONIQUE DES HYDROCARBURES LINAIRES SATURS | ||
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Summary: phases gazeuse et solide par spectroscopie des photoélectrons, et par calculs théoriques ab initio. La... K03B1) and ab initio calculations. With increasing size these quasi-linear molecules show... 2s sont reportees dans le tableau I, en meme temps que les resultats de calculs th6oriques ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 85 | JOURNAL DE PHYSIQUE Colloque C8, SupplBment au no 12,Tome 49, dkembre 1988 | ||
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Summary: energies are calculated ab initio for bcc Fe, fcc Ni and hcp Co within the local spin density approximation... is to develop a simple and efficient ab initio means of calculatingthe magnetic anisotropy for itinerant... V/Atom,or larger can be predicted by ab initio ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 86 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
|
Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
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|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 87 | Ab initio calculation of the KRb dipole moments S. Kotochigova, P. S. Julienne, and E. Tiesinga | ||
|
Summary: of in- ternuclear separation R, using an ab initio configuration in- teraction valence-bond VB method 10... Ab initio calculation of the KRb dipole moments S. Kotochigova, P. S. Julienne, and E. Tiesinga... by comparing our ab initio potential ... |
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|
Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 88 | Approximate ab initio calculations of electronic structure of amorphous silicon M. Durandurdu, D. A. Drabold, and N. Mousseau | ||
|
Summary: Approximate ab initio calculations of electronic structure of amorphous silicon M. Durandurdu, D. A... , Ohio University, Athens, Ohio 45701-2979 Received 7 June 2000 We report on ab initio calculations... -Si using an approximate ab initio scheme. This is close to the ... |
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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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| 89 | JOURNAL DE PHYSIQUE IV ColloqueC7,supplCment au Journal de Physique In, Vol. 1,dhembre 1991 | ||
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Summary: transform spectra are reviewed, and spectroscopicconstants arecomparedwith ab initio predictions... became possible for light molecules such as Li2, and high quality ab initio potential energy curves have... caused by predissociation of b 31T, by a 3 ~ : and our measurements are in good agreement with ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 90 | Ionization Energies of Linear and Cyclic Polysilanes. Application of the Green's Function Method Coupled | ||
|
Summary: ' theorem. Furthermore, the OVGF(AM1) results are of comparable quality to those of OVA and EPT ab initio... in the interpretation. A large number of theoretical methods and tech- niques, semiempirical as well as ab initio... of ab initio techniques with Green's ... |
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|
Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology |
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Collection: Chemistry |
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| 91 | Controlling Bending and Twisting of Conjugated Polymers via Solitons and Sidney Yip1,* | ||
|
Summary: of a -conjugated polymer chain is demonstrated through ab initio calculations and the underlying mechanisms... ab initio calculations, and eluci- dated with insights derived from an extended Hubbard model... -centered soliton and valence or- bitals. In c-PA an out-of-plane chain torsion ... |
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|
Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science ; Physics |
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| 92 | 920 The Journal of Physical Chemistry, Vol. 83, No. 8, 1979 Schor et al. 176th NationalMeeting of the American Chemical Society, Miami, | ||
|
Summary: Be +FH(vJ -BeF(v2)+H are summarized. The surface was obtained by an ab initio first-orderwave function CI... surface with similar characteristics. The ab initio surface was found to give rise to quite special... was observed. Introduction Recently we reported an ab ... |
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|
Source: Goddard Institute for Space Studies (NASA); Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry ; Environmental Sciences and Ecology ; Geosciences |
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| 93 | J. Am. Chem. SOC.1982, 104, 2719-2724 2719 reaction is afraction of the energy gap at the reactant end, and | ||
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Summary: species. In this study we have carried out ab initio generalized valence bond (GVB) and configuration... Institute of Technology, Pasadena, California 91125. Received August 14, 1981 Abstract: Ab initio... eooc 0 ref A. HOOH exptl 1.463 0.967 ab ... |
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|
Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 94 | Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan | ||
|
Summary: Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan... Received 30 January 2007; accepted 5 April 2007; published online 16 May 2007 Ab initio calculations... and liquid, and the ab initio melting curve is obtained by ... |
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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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| 95 | Ab initio theory of valency in ytterbium compounds W. M. Temmerman,2 | ||
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Summary: Ab initio theory of valency in ytterbium compounds A. Svane,1 W. M. Temmerman,2 Z. Szotek,2 L... structure of 26 Yb compounds is calculated with the ab initio self-interaction-corrected local... initio THEORY OF VALENCY IN YTTERBIUM . . . #12;The ... |
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|
Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet |
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Collection: Physics ; Materials Science |
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| 96 | Highly accurate ab initio computation of thermochemical data | ||
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Summary: Chapter 1 Highly accurate ab initio computation of thermochemical data Trygve Helgaker1, Wim... measurements of heats of formation. In this chapter, we examine the ab initio calculation of atomization... INITIO COMPUTATIONS An important characteristic of ab ... |
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|
Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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|
Collection: Physics ; Chemistry |
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| 97 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
|
Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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|
Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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|
Collection: Chemistry ; Biotechnology |
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| 98 | SUPPORTING INFORMATION A little bit of lithium does a lot for hydrogen | ||
|
Summary: , and rubidium predicted by an ab initio evolutionary algorithm. Phys Rev B 78:014102. #12;... overlap · valence electron densities (Figure S3) · band structures at 50 and 100 GPa (Figure S4) · e... of a = 4.09 Å. We calculate a = 4.01 Å. The bonding is ionic, Li+ /H- , and accordingly the valence band |
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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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| 99 | Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor GaAs | ||
|
Summary: Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor Ga... : GaAs Radiation Ab initio Calculation a b s t r a c t Spectral reflectance of GaAs from infrared (IR... ) to ultra-violet (UV) bands is predicted using ab initio cal- ... |
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|
Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University |
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|
Collection: Engineering ; Materials Science |
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| 100 | Vol. 34 (2003) ACTA PHYSICA POLONICA B No 2 ELECTRONIC STRUCTURE OF | ||
|
Summary: with the results of ab initio electronic structure calculations using the Tight-Binding Linear Mu#30;n-Tin Orbital... with ab-initio electronic struc- ture calculations using the Tight-Binding Linear Mu#30;n-Tin Orbital... % Lorentzian contribution for each peak. The electronic structure was calculated by ... |
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|
Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski |
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|
Collection: Physics |
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