Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Topic List  Advanced Search  
Sample search results for: ab initio valence

Page:   2  3  4  5 
 
1 Doorway mechanism for Dissociative Electron attachment
 

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 ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
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
 

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 ...

  

Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
3 Covalent Bonding in Ammonia from Several Perspectives Frank Rioux
 

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 ...

  

Source: Rioux, Frank - Department of Chemistry, College of Saint Benedict, Saint John's University

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
4 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
5 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
6 J. Phys. Chem. 1981, 85, 1662-1666 -CHO t CHO
 

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 ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
7 Coupling between dipole-bound and valence states: the nitromethane anion
 

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 ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
8 Recent Developments in ab initio Thermodynamics
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
9 Eur. Phys. J. D 35, 207216 (2005) DOI: 10.1140/epjd/e2005-00078-8 THE EUROPEAN
 

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 ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
10 Qualitative Orbital Picture and Semi-Empirical Methods F Some of the material contained in the early parts of this Appendix appears, in
 

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 ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
11 246 List Of Abbreviations List Of Abbreviations
 

Summary:  246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... of Electron Separability TIP Total Ion Potential TM Transition Metal UHF Unrestricted Hartree-Fock VB ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
12 c-IGZO4 by Vienna Ab-initio Simulation Package
 

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 ...

  

Source: Dalang, Robert C. - Section de Mathématiques, Ecole Polytechnique Fédérale de Lausanne

 

Collection: Mathematics

 
13 EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998)
 

Summary:  EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... are immediately possible. The orbitals play a second role in ab ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
14 Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
 

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
15 The Most Elementary Molecular Orbital Models Contain Symmetry, Nodal Pattern, and Approximate Energy Information
 

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 ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
16 Electronic structure of transition metal high-k dielectrics: interfacial band offset energies for microelectronic devices
 

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 ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
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
 

Summary:  Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
18 Introductory Training on Theoretical Spectroscopy
 

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 ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
19 The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
 

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 ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
20 PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
 

Summary:  PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences


Page:   2  3  4  5 
Page:   1  2  3  4  5 
 
21 JULY/AUGUST 2003 31 C O M P U T A T I O N A L
 

Summary:  . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
22 AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES
 

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 ...

  

Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group

 

Collection: Physics

 
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
 

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 ...

  

Source: Delin, Anna - Institutionen för Materialvetenskap, Royal Institute of Technology, Sweden (KTH); Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet

 

Collection: Materials Science ; Physics

 
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,
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
25 From kp to atomic calculations applied to semiconductor heterostructures
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
26 MAGNETIC RESONANCE IN CHEMISTRY, VOL. 34, 646-649 (1996) Ab Znitio Studies of the [AX] Spin Systems of cis-
 

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; ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
27 Physica B 359361 (2005) 145147 Interaction between itinerant and localized electrons at finite
 

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 ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
28 Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Applications to Classical Dynamics Calculations
 

Summary:  from accurate ab initio energy values and sometimes derivatives of the energy. Over the past several... a minimum of expensive ab initio electronic structure calculations. These methods include the use of cubic... is necessary to overcome poor derivative properties near the ab ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
29 Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
 

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 ...

  

Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
30 Correlation energy contribution to cohesion in covalent Peter Fulde and Gernot Stollhoff
 

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. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
31 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 13 (2001) 86978706 PII: S0953-8984(01)24875-9
 

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 ...

  

Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet

 

Collection: Physics ; Materials Science

 
32 ElectronIon Structure Functions 5.1 Introduction
 

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

  

Source: Louis, Ard - Department of Chemistry, University of Oxford

 

Collection: Chemistry

 
33 International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482
 

Summary:  ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
34 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

Summary:  AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
35 hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface
 

Summary:  hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
36 Using a classical potential as an efficient importance function for sampling from an ab initio potential
 

Summary:  Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
37 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
38 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate the ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
39 Enginnering Computation Validation Connection Designing ab initio calculations
 

Summary:  Enginnering Computation Validation Connection Designing ab initio calculations Francesco Sottile... Computation Ab initio The term ab initio indicates that the calculation is from first principles... Connection Computation Ab ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
40 Knowledge discovery using data mined from Nuclear Magnetic
 

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 ...

  

Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research

 

Collection: Computer Technologies and Information Sciences


Page:   1  2  3  4  5 
Page:   1  2  3  4  5 
 
41 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
42 Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS
 

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 ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
43 JOURNAL DE PHYSIQUE Colloque C5, suppl6ment au nolO, Tome 49, octobre 1988
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
44 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

Summary:  on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
45 Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
46 An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band
 

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 ...

  

Source: Butler, Laurie J. - Department of Chemistry, University of Chicago

 

Collection: Chemistry

 
47 Electronic structure of high-k transition metal oxides and their silicate and aluminate alloys
 

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 ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
48 1999 Macmillan Magazines Ltd Understanding the valency
 

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 ...

  

Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet

 

Collection: Physics ; Materials Science

 
49 Band-tail states and the localized-to-extended transition in amorphous diamond Jianjun Dong and D. A. Drabold
 

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 ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
50 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

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 ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
51 Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
 

Summary:  curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
52 Extending first principles modeling with crystal chemistry: a bond-valence based classical
 

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

  

Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Chemistry

 
53 ELSEVIER Surface Science 330 (1995) L657-L664 surface science
 

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

  

Source: Goodman, Wayne - Department of Chemistry, Texas A&M University

 

Collection: Chemistry

 
54 Ab initio study of P,T-parity violation effects in polar heavy-atom molecules
 

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 ...

  

Source: Titov, Anatoly - Laboratory of Molecular Beams, Petersburg Nuclear Physics Institute

 

Collection: Physics

 
55 Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy
 

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 ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
56 Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations
 

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 ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
57 Collision and transport properties of RgCl,,2 P... and RgCl
 

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 ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
58 hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab
 

Summary:  hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
59 The ReaxFF PolarizableReactiveForce Fields for Molecular Dynamics Simulationof
 

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 ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
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
 

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 ...

  

Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Physics ; Materials Science


Page:   1  2  3  4  5 
Page:   1  2  3  4  5 
 
61 26 July 1996 ELMVIER Chemical Physics Letters 257 (1996) 224-228
 

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- ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
62 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

Summary:  ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
63 Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach
 

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 ...

  

Source: Auzinsh, Marcis - Department of Physics, University of Latvia

 

Collection: Physics

 
64 JOURNAL DE PHYSIQUE Colloque C4, supplkment au no 10, Tome 32, Octobre 1971, page C4-254 ESCA STUDIES OF CORE AND VALENCE ELECTRONS
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
65 Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2
 

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 ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
66 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

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; ...

  

Source: Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences

 
67 Gilles Zerah Large scale parallel ab initio electronic structure
 

Summary:  Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
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,
 

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 ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
69 Calculations of energy levels for atoms with several valence electrons
 

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

  

Source: Kozlov, Mikhail G - Neutron Research Division , Petersburg Nuclear Physics Institute

 

Collection: Physics

 
70 Development of a bond-valence molecular-dynamics model for complex oxides Young-Han Shin, Valentino R. Cooper, Ilya Grinberg, and Andrew M. Rappe*
 

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 ...

  

Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Chemistry

 
71 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
72 Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods
 

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 ...

  

Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University

 

Collection: Physics

 
73 Effect of core-valence electron correlation in low-energy electron scattering with Ca atoms Jianmin Yuan1,2
 

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 ...

  

Source: Lin, Chii-Dong - Department of Physics, Kansas State University

 

Collection: Physics

 
74 Precision Calculations of Atoms with Few Valence Electrons
 

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 ...

  

Source: Kozlov, Mikhail G - Neutron Research Division , Petersburg Nuclear Physics Institute

 

Collection: Physics

 
75 letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com
 

Summary:  .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ...

  

Source: Price, G. David - Department Earth Sciences, University College London

 

Collection: Materials Science ; Geosciences

 
76 Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function
 

Summary:  Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
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.
 

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 ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
78 On the interatomic Coulombic decay in the Ne dimer S. Scheit,a)
 

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 ...

  

Source: Moiseyev, Nimrod - Department of Chemistry, Technion, Israel Institute of Technology

 

Collection: Chemistry ; Physics

 
79 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
80 Quantum confinement induced strain in quantum dots Xinyuan Zhang,1 Pradeep Sharma,1,2,
 

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 ...

  

Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston

 

Collection: Materials Science ; Engineering


Page:   1  2  3  4  5 
Page:   1  2  3  4  5 
 
81 Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model
 

Summary:  Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
82 Relativistic ab initio treatment of the second-order spin-orbit splitting potential of rubidium and cesium dimers
 

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 ...

  

Source: Kotochigova, Svetlana - Department of Physics, Temple University

 

Collection: Physics

 
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 ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
84 TUDE DE LA STRUCTURE LECTRONIQUE DES HYDROCARBURES LINAIRES SATURS
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
85 JOURNAL DE PHYSIQUE Colloque C8, SupplBment au no 12,Tome 49, dkembre 1988
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
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 ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
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 ...

  

Source: Kotochigova, Svetlana - Department of Physics, Temple University

 

Collection: Physics

 
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 ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
89 JOURNAL DE PHYSIQUE IV ColloqueC7,supplCment au Journal de Physique In, Vol. 1,dhembre 1991
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
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 ...

  

Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology

 

Collection: Chemistry

 
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 ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Physics

 
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 ...

  

Source: Goddard Institute for Space Studies (NASA); Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry ; Environmental Sciences and Ecology ; Geosciences

 
93 J. Am. Chem. SOC.1982, 104, 2719-2724 2719 reaction is afraction of the energy gap at the reactant end, and
 

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 ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
95 Ab initio theory of valency in ytterbium compounds W. M. Temmerman,2
 

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 ...

  

Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet

 

Collection: Physics ; Materials Science

 
96 Highly accurate ab initio computation of thermochemical data
 

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 ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
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 ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
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

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
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- ...

  

Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University

 

Collection: Engineering ; Materials Science

 
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 ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics


Page:   1  2  3  4  5