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Sample search results for: ab initio gw

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1 The GW Approximation Lucia Reining, Fabien Bruneval
 

Summary:  , ) = G,G + 2 GG (q) 2 - ~2 G,G (q) The two parameters GG (q) and ~G,G (q) are fit on ab initio... results References Observe, II O. Pulci, G. Onida, R. Del Sole, and L. Reining, "Ab-initio calculation... results References Observe, III V. Garbuio, M. Cascella, L. Reining, R. Del Sole, and O. Pulci, "Ab ...

  

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

 

Collection: Materials Science

 
2 Beyond DFT-Landauer Quantum Transport: Ab Initio GW-NEGF
 

Summary:  Beyond DFT-Landauer Quantum Transport: Ab Initio GW-NEGF in Nano- and Molecular Electronics Pierre... neglect of the dynamic behavior · Fully accounted: non diagonal elements #12;Ab Initio GW conductance... · Ab initio ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
3 246 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... Approximation GWA GW approximation HFA Hartree-Fock Approximation KS DFT Kohn-Sham ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
4 B Most of the Lectures,case studies were in Japanese which I did not understand. Basically, the lectures of case
 

Summary:  symmetry and electronic structure, and fundamentals of ab-initio calculations are given with Japanese... - Senri B GW GW B MD UNIX B TDDFT FT B ( #12;B

  

Source: Katsumoto, Shingo - Institute for Solid State Physics, University of Tokyo

 

Collection: Materials Science

 
5 Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra
 

Summary:  in recent years both in ab initio calculations and in the interpretation of various x-ray and electron... of these effects [2]. For example, extrinsic losses are calculated using a complex many-pole GW self-energy, while

  

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

 

Collection: Materials Science

 
6 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

 
7 arXiv:1103.2104v2[cond-mat.str-el]11Mar2011 Many-body effects in TiSe2: Can GW describe an Excitonic Insulator?
 

Summary:  ) We present both theoretical ab initio GW and experimental angle-resolved photoemission (ARPES... diselenide (TiSe2) [7] , focusing on the question whether ab initio many-body GW theory [8, 9] can describe... agreement [17]. In this work we provide theoretical ...

  

Source: Holzmann, Markus - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics

 
8 NANOEXC2004 CONFERENCE Programme, Abstracts, and Participants List of the conference
 

Summary:  Theory" 22 Victor A. Popa "Band gaps in GW self-consistent calculations 23 Sampsa Riikonen "Ab-initio... of Optical Constants from UV-X- rays 11:50-12:10 G.P. Brivio Ab initio treatment of adatom Auger decays 12... * 16:00-16:40 E.K.U. Gross Ab-initio theory of superconductivity ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
9 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

 
10 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

 
11 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

 
12 March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry
 

Summary:  , No. 1 (2004) 43­49 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full ab ...

  

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

 

Collection: Chemistry

 
13 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

 
14 Info Theories Examples Codes Optics Beamline
 

Summary:  Examples Codes Linear Optical Absorption GW+BSE - state-of-the-art and cumbersome BSE Abs = vc, | < c... and approximations Examples Codes #12;Info Theories Examples Codes Ab initio Spectroscopy Codes in the ETSF · Abinit... (TDDFT). Many-body methods: GW approximation, ...

  

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

 

Collection: Materials Science

 
15 Enginnering Computation Validation Connection Designing ab initio calculations
 

Summary:  , QMC GF methods (GW, BSE) #12;Enginnering Computation Validation Connection Ab initio approaches (r1, r... Enginnering Computation Validation Connection Designing ab initio calculations Francesco Sottile... Computation Ab initio The term ...

  

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

 

Collection: Materials Science

 
16 Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1
 

Summary:  results support the conventional fourfold coordinated water, as obtained from ab initio molecular... of the inclusion of proton quantum effects in ab initio simulations remains to be established. Therefore... of liquid water. Whereas the latter is supported by recent MD simulations with an ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
17 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

 
18 Theory Days on Electronic Transport in Q dots and wires Scientific Program Toulouse, Nov 17-19 2010 Speaker Affiliation Title
 

Summary:  et Fonctions, Institut Néel, Grenoble Beyond DFT-Landauer quantum transport: Ab initio GW

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
19 Kataura plot based on GWA graphene dispersion Mototeru Oba1)
 

Summary:  with ab-initio calculation such as local density approximation (LDA) and GW approximation (GWA

  

Source: Maruyama, Shigeo - Department of Mechanical Engineering, University of Tokyo

 

Collection: Materials Science

 
20 Electronic excitations, spectroscopy and
 

Summary:  .6 Bandgap VO2 #12;Conclusions on MBQFT GW · Ab initio GW describe fairly well excited state properties... Electronic excitations, spectroscopy and quantum transport from ab initio theory Valerio Olevano... solution but keeping all degrees of freedom Semi-Empirical ...

  

Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics


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21 Protein Structure Analysis Iosif Vaisman
 

Summary:  Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ...

  

Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University

 

Collection: Biotechnology

 
22 CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005
 

Summary:  CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

 
23 Benchmarking GW against exact diagonalization for semiempirical models K. Kaasbjerg1
 

Summary:  regarding the performance of GW as those reported here.30 Ab initio GW calculations typically involve... -consistent GW scheme, ab initio GW calculations are usually carried out non-self-consistently. This approach... ...

  

Source: Thygesen, Kristian - Center for Atomic-scale Materials Design, Danmarks Tekniske Universitet

 

Collection: Materials Science

 
24 Ab initio high-energy excitonic effects in graphite and graphene Paolo E. Trevisanutto,1,2,3 Markus Holzmann,4,5,3 Michel Ct,2 and Valerio Olevano1,3
 

Summary:  calculations are based on the many-body ab initio GW and Bethe-Salpeter equation BSE approach.17 We study bulk... the Kohn- Sham DFT electronic structure, we calculate an ab initio GW quasiparticle electronic structure... resonance. In conclusions, we have presented ...

  

Source: Holzmann, Markus - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics

 
25 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim p s scurrent topics in solid state physics
 

Summary:  status solidi www.pss-c.com physica Ab-initio optical spectra of complex systems E. Cannuccia, O. Pulci... review the theoretical framework of ab-initio excited state properties calculations showing... properties. A completely ab-initio, parameter free, determination of the excited state properties

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
26 Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling
 

Summary:  .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ...

  

Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla

 

Collection: Engineering

 
27 Electronic excitations, spectroscopy and
 

Summary:  Electronic excitations, spectroscopy and quantum transport from ab initio theory Valerio Olevano... at the origin of spectroscopy and quantum transport. Ab initio calculation of excited states requires to go... , of excitations and finally of spectroscopy by a microscopical ab ...

  

Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier

 

Collection: Physics

 
28 Local-basis quasiparticle calculations and the dielectric response function of Si clusters Ming Yu, Sergio E. Ulloa, and David A. Drabold
 

Summary:  manuscript received 12 August 1999 We present an ab initio computational scheme for evaluating the dielectric... , and with execution times much shorter than other ab initio methods. The use of a localized basis set is extremely... , we have developed an ab initio ...

  

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

 

Collection: Materials Science ; Physics

 
29 List of publications M. Swart, M. van den Bosch, H.J.C. Berendsen, G.W. Canters and J.G. Snijders
 

Summary:  of Dialkylzincs to Aldehydes Studied by High-Level Ab Initio Calculations. Similarities and Differences between... S.4 List of publications M. Swart, M. van den Bosch, H.J.C. Berendsen, G.W. Canters and J... of the Reaction Mechanism of A. japonicus 2,3QD" in preparation M. Swart, M. van den Bosch, H.J.C. Berendsen, ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
30 Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics
 

Summary:  Ab initio density-functional calculations in materials science: from quasicrystals over microporous... .1088/0953-8984/22/38/384205 Ab initio density-functional calculations in materials science: from quasicrystals over microporous... allowing us to bridge the gaps in the temperature, pressure, time and length ...

  

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

 

Collection: Physics ; Materials Science

 
31 From kp to atomic calculations applied to semiconductor heterostructures
 

Summary:  , 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 parameters to start k····p calculations with piezoelectric coefficients. Then... ab initio calculations: (InAs (Ref. 4), ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
32 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method ­ p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
33 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

 
34 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

 
35 Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
 

Summary:  are calculated using the ab initio GW approximation for the self-energy. The approach is found to yield results... Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic... by the model. In fact, ab initio ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
36 phys. stat. sol. (c) 4, No. 9, 32703279 (2007) / DOI10.1002/pssc.200775407 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
 

Summary:  , phenomenological or ab initio, the electronic and magnetic properties of DMS materials are determined in first... for the local electronic structure taken from ab initio calculations. Acknowledgements We would like to thank W... GmbH & Co. KGaA, Weinheim Electronic structure of zinc-blende MnTe within ...

  

Source: Potthoff, Michael - Department Physik, Universität Hamburg

 

Collection: Physics

 
37 First-Principles Calculations of Electronic Excitations in Clusters
 

Summary:  a well established and widely used technique for ob- taining ab initio band structures in solids, the use... . In an ab initio plane wave calculation, such a procedure is clearly prohibitive when plane waves are chosen... - tions that have been frequently used in frameworks that are not ab ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
38 Ab initio calculation of many-body effects on the EEL spectrum of the C(100) surface Maurizia Palummo,1 Olivia Pulci,1 Andrea Marini,1 Lucia Reining,2 and Rodolfo Del Sole1
 

Summary:  Ab initio calculation of many-body effects on the EEL spectrum of the C(100) surface Maurizia... for energy loss calculation to include many-body effects in an ab initio framework. The electron energy loss... , and its ab initio solution has become pos- sible only in ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
39 Computer Coupling of Phase Diagrams and Thermochemistry 29 (2005) 163211 www.elsevier.com/locate/calphad
 

Summary:  .elsevier.com/locate/calphad Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys... research and development. We report the results of ab initio LDA/GGA computations for the following systems... Ti, RhY, RhZr, RuTi, RuTc, RuY, RuZr, TcTi, TcY, TcZr, TiZr, ...

  

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

 

Collection: Materials Science

 
40 Halide adsorption on single-crystal silver substrates: dynamic
 

Summary:  Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12

  

Source: Rikvold, Per Arne - Department of Physics, Florida State University

 

Collection: Physics


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41 Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations
 

Summary:  Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum

  

Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University

 

Collection: Computer Technologies and Information Sciences

 
42 University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM
 

Summary:  Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
43 Many-body effects on the electronic and optical properties of Si nanowires
 

Summary:  #12;Many-body effects on the electronic and optical properties of Si nanowires from ab initio... of the latest develop- ments in the theory. In this paper, we review the general ab initio many-body theory... method, pseudopotentialsor tight-binding) and on ab initio ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
44 Francesco Sottile Ingenieur de Recherche, Ecole Polytechnique -Laboratoire des Solides Irradies
 

Summary:  physics, at the atomic and electronic scale. · Electronic structure: ­ ab initio methods for the ground... state: Density Functional Theory(DFT), Quantum Monte-Carlo (QMC); ­ ab initio methods for the excited... arised from these codes). Conference Organization · ETSF Conference ...

  

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

 

Collection: Materials Science

 
45 Solid State Nuclear Magnetic Resonance 27 (2005) 233241 Calculation of bridging oxygen 17
 

Summary:  quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation Ted M. Clark, Philip J... -1173, USA Received 14 September 2004; received in revised form 20 January 2005 Abstract Ab initio band... in these compounds were also investigated by performing ab ...

  

Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University

 

Collection: Chemistry ; Materials Science

 
46 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

Summary:  , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
47 Nonequilibrium GW approach to quantum transport in nano-scale contacts Kristian S. Thygesen
 

Summary:  popular approach to ab initio simulations of transport in nanocontacts combines a nonequi- librium Green... Nonequilibrium GW approach to quantum transport in nano-scale contacts Kristian S. Thygesen... Correlation effects within the GW approximation have been incorporated into the Keldysh nonequilibrium

  

Source: Thygesen, Kristian - Center for Atomic-scale Materials Design, Danmarks Tekniske Universitet

 

Collection: Materials Science

 
48 CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear
 

Summary:  . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ...

  

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

 

Collection: Physics ; Geosciences

 
49 PHYSICAL REVIEW B 83, 195301 (2011) Band offsets in cubic GaN/AlN superlattices
 

Summary:  -sub-band and interband spectroscopies as well as ab initio calculations. On one hand, the conduction-band offset (CBO... on an effective mass model. The ab initio access to the band alignment at heterostructure interfaces is directly... from ab initio calculations of ...

  

Source: As, Donat Josef - Department Physik, Universität Paderborn; Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science ; Physics

 
50 This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 1518915199 15189 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1518915199
 

Summary:  +U formalism proposed by Dudarev et al.32 and implemented by Bengone et al.48 We use the ab initio value of U... and energies-- which the ab initio DFT+U theory30 provides for hematite-- paired with a first order... perturbative correction provides a high fidelity output. The ab ...

  

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

 

Collection: Chemistry ; Materials Science

 
51 Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10
 

Summary:  and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ...

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
52 REFERENCES CITED AM. R. Abraham, J.E. Marsden, Foundations of Mechanics, Benjamin-Cummings,
 

Summary:  ­11617. P. W.J. Hehre, L. Radom, P.R. v. Schleyer, J.A. Pople, Ab initio Molecular Orbital Theory, Wiley... , New York, 1986. M. G.W. Mackey, Ergodic Theory and Its Significance for Statistical Mechanics

  

Source: Dix, Daniel B. - Department of Mathematics, University of South Carolina

 

Collection: Mathematics

 
53 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

 
54 REGULAR ARTICLE Quantitative vibronic coupling calculations
 

Summary:  ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... a faithful repre- sentation of the ab initio surface near the final state structures. The latter is better... are nearly coin- cident (through terms quadratic in displacement) with high- level ...

  

Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley

 

Collection: Chemistry

 
55 Contribution (Poster) TNT2008 September 01-05, 2008 Oviedo-Spain
 

Summary:  . Finally, we theoretically consider the use of InAs QDs as emitters with the help of Ab initio calculations... coupling for both the classical empirical method (a) and Ab initio calculation (b). 0 60 120 180 240 300 1... -substrate is performed. We have compared the band line-ups of InAs/GaP thanks to the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
56 Relationships between bridging oxygen 17 O quadrupolar
 

Summary:  1999 Abstract We have performed ab initio calculations on the model cluster (OH)3Ge±O±Ge(OH)3 in order... for commonly used spin 1/2 probes such as 13 C and 29 Si. Ab initio calculations have assisted in estab... glasses and crystals [11,12]. The extension of ab ...

  

Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University

 

Collection: Chemistry ; Materials Science

 
57 Maximally localized Wannier functions for GW quasiparticles D. R. Hamann1,2 and David Vanderbilt1
 

Summary:  the local-density approximation LDA Ref. 2 would pass, however, before full-blown ab initio implemen... elements calculated directly from the ei- genvalues and eigenfunctions of the underlying ab initio cal... been demonstrated by this method for the LDA case, where the complete ab ...

  

Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics ; Materials Science

 
58 PHYSICAL REVIEW B 83, 035422 (2011) Optical response of the sodium alanate system: GW0-BSE calculations and thin film measurements
 

Summary:  PHYSICAL REVIEW B 83, 035422 (2011) Optical response of the sodium alanate system: GW0-BSE... at the G0W0 level. Successive improvements consist of including partial self-consistency (so-called GW0... different materials. Whereas these shifts partially cancel at the highest (GW0-BSE) level of approximation

  

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

 

Collection: Physics ; Materials Science

 
59 Electronic excitations, spectroscopy and
 

Summary:  Electronic excitations, spectroscopy and quantum transport from ab initio theory Valerio Olevano... transport. Ab initio calculation of excited states requires to go beyond ground-state density... by a microscopical ab initio theory. Such a first principles theory ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
60 Z .Solid State Nuclear Magnetic Resonance 12 1998 221225 Short communication
 

Summary:  been elusive. We have used Z .solid-state NMR and ab initio quantum mechanical methods Gaussian 94... magnetic shielding parameters as a function of the two glycosidic torsion angles. Combining ab initio... -state NMR tensor parameter distributions in combination with ab ...

  

Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University

 

Collection: Chemistry ; Materials Science


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61 Superlattices and Microstructures 46 (2009) 234239 Contents lists available at ScienceDirect
 

Summary:  e i n f o Article history: Available online 21 January 2009 Keywords: ab-initio DFT GW BSE Surfaces... and dielectric response of surfaces and nanowires of silicon from ab-initio approaches M. Palummoa, , F. Iorib... Nanowires a b s t r a c t We present here an ab-initio study, within the Density Functional ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
62 Ab-initio electronic and optical properties of low dimensional systems: From single particle to many-body approaches
 

Summary:  Ab-initio electronic and optical properties of low dimensional systems: From single particle... and optical properties within highly reliable and efficient ab-initio approaches. Density functional theory... . Keywords: Ab-initio; Excited states 1. Introduction Semiconductor device fabrication shows a remarkable

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
63 Introduction and overview Scientific reports on the research fields
 

Summary:  , and between the time covered by even longest possible ab-initio molecular dynamics runs and the characteristic... application oriented projects: ab- initio approaches to elasticity, plasticity and theoretical strength... of materials in Project B1, magnetic transport theory and magneto-optical properties in Project B2, ...

  

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

 

Collection: Physics ; Materials Science

 
64 T h e o p e n a c c e s s j o u r n a l f o r p h y s i c s New Journal of Physics
 

Summary:  ]. Alternatively, ab initio calculations as described in this paper can aid in the assignment of the measured peaks... -potential and the calculation of the extended or molecular system. In fact, ab initio LDA or GGA pseudo-potentials are now... T h e o p e n ­ a c c e s s j o u r n a l f o r p h y s i c s New ...

  

Source: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Department of Theory

 

Collection: Physics ; Chemistry

 
65 Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3: A hybrid functional and self-consistent GW+vertex-corrections study
 

Summary:  the projector-augmented wave PAW method8,9 -based Vienna ab initio simulation package VASP Bi 3+ 5+ Bi 3+ 5+ Bi... the interaction between electrons and holes is described fully ab initio using 0 0.3 0.6 s p d Bi 5+ Bi 3+ a) 0 0... functional and self-consistent GW+vertex-corrections ...

  

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

 

Collection: Physics ; Materials Science

 
66 Theory for Modeling the Optical Properties of Surfaces ) (a), W. G. Schmidt (b), O. Pulci (a), M. Palummo (a),
 

Summary:  for the calculation of the optical properties of surfaces within the ``ab initio" scheme. Applications and examples... , and in particular discuss state-of-the-art ab-initio techniques which enable the inclusion of self-energy, excitonic... .06.72594501; Fax: +39.06.2023507; e-mail: onida@roma2.infn.it #12;2. Theoretical Framework ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata; Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science ; Physics

 
67 Mass Spsctromatry andlo"Prc"Xs.ses
 

Summary:  Processes 149/150 (1995) 167-177 Combined infrared and ab initio study of the H2-HNl complex* E.J. Bieske... spectroscopic and ab initio studies of the Hz-HN: proton-bound complex are presented. Infrared spectra of mass... is obscured by lifetime broadening. The ab ...

  

Source: Nizkorodov, Sergey - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
68 Many-Body Effects on the Electronic and Optical Properties of Bulk GaP
 

Summary:  ; accepted August 20, 2001) Subject classification: 71.10.­w; 71.20.Nr; 78.20.Bh; S7.11 We present an ab-initio... suggests to neglect both of them. The set of Eqs. (2)­(4) are at the basis of all the ab initio exciton... -body effects within the GW approach for the determination of electronic gaps, and of ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
69 Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec-
 

Summary:  . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703

  

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

 

Collection: Physics ; Materials Science

 
70 Motivation Green's functions The GW Approximation The Bethe-Salpeter Equation Introduction to Green's functions
 

Summary:  Motivation Green's functions The GW Approximation The Bethe-Salpeter Equation Introduction to Green... =whiteMotivation Green's functions The GW Approximation The Bethe-Salpeter Equation Outline 1 Motivation 2 Green... 's functions 3 The GW Approximation 4 The Bethe-Salpeter Equation #12;bg=whiteMotivation Green's functions

  

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

 

Collection: Materials Science

 
71 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871­879, 2000 Key words: ab initio; free ...

  

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

 

Collection: Physics ; Geosciences

 
72 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

 
73 New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy
 

Summary:  New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ...

  

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

 

Collection: Chemistry

 
74 Journal of Sol-Gel Science and Technology 8, 5558 (1997) c 1997 Kluwer Academic Publishers. Manufactured in The Netherlands.
 

Summary:  obtained, after ab- initio geometry optimisation, for a molecule of water, methanol, ethanol, TMOS, TEOS... ab-initio geometry optimisation was preceded by both Molecular Dynamics and energy minimisa- tions... geometry ab-initio DFT optimisation until a given gradient was achieved. All MD simulations of ...

  

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

 

Collection: Materials Science ; Geosciences

 
75 Structural, electronic, and magnetic properties of MnO J. E. Pask, D. J. Singh, I. I. Mazin, C. S. Hellberg, and J. Kortus
 

Summary:  magnetic-order-induced anisotropies in linear-response properties using a combination of ab initio... constants based on ab initio ASW-LDA calculations, employing the Korringa-Kohn-Rostoker coherent potential... anisotropy induced by magnetic ordering through ab ...

  

Source: Mazin, Igor - Center for Computational Material Science, Naval Research Laboratory

 

Collection: Physics ; Materials Science

 
76 Theor Chim Acta (1994) 89:157-168 Theoretica Chimica Acta
 

Summary:  and accurate determination of minimum energy reaction-paths for small polyatomic molecules using ab initio... , energy gradients and force-constants, V, G and F, can be routinely calculated by ab initio molecular... for the reaction coordinates, s. Such a potential describes - within the validity of the ...

  

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

 

Collection: Physics ; Chemistry

 
77 Electronic Structure of Cubic GaN with Self-Energy Corrections This article has been downloaded from IOPscience. Please scroll down to see the full text article.
 

Summary:  phase of 3.6eV, and of 3.5eV for zincblende. Passing to ab initio calculations, gaps of 1.48-2.8 eV [7... have given results of 2.03-2.29eV[9-11]. The ab initio calculations show the typical underestimate... for the exchange correlation contribution [21], and ab ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
78 Experimental time-resolved photoemission and ab initio study of lifetimes of excited electrons in Mo and Rh
 

Summary:  Experimental time-resolved photoemission and ab initio study of lifetimes of excited electrons... and rhodium by means of time resolved two-photon photoemission spectroscopy TR-2PPE and ab initio electron... self-energy calculations performed within the GW and GW+T ...

  

Source: Bauer, Michael - Institut für Experimentelle und Angewandte Physik, Christian-Albrechts-Universität Kiel

 

Collection: Physics

 
79 Mathematisches Institut der Universitat Bayreuth Der Geschaftsfuhrende Vorstand
 

Summary:  , USA ¨uber das Thema GW-invariants, open GW-invariants and Topological vertex Abstract Gromov... , the high genus GW-invariants is largely intractable. Recently, for a class of Calabi-Yau manifolds... vertex ­ to get a close formula for the full generating function of the GW invariants by using open

  

Source: Ott, Albrecht - Physikalisches Institut, Universität Bayreuth

 

Collection: Physics ; Biology and Medicine

 
80 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


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81 VOLUME 86, NUMBER 3 P H Y S I C A L R E V I E W L E T T E R S 15 JANUARY 2001 High Accuracy Many-Body Calculational Approaches for Excitations in Molecules
 

Summary:  ab initio calculations. We have carried out the same calculations described above for CH4. Our... , Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994). [10] D. M... Monte Carlo and GW with exciton effects [GW-BSE (Bethe-Salpeter ...

  

Source: Mitas, Lubos - Department of Physics, North Carolina State University

 

Collection: Physics

 
82 VOLUME 88, NUMBER 1 P H Y S I C A L R E V I E W L E T T E R S 7 JANUARY 2002 Bulk Excitonic Effects in Surface Optical Spectra
 

Summary:  ) surface using a real-space multi- grid technique and ab initio pseudopotentials. Rather than from... [2,13,14]. Indeed, a recent ab initio calculation [17] that approximated self-energy corrections... spectrum is obtained within the GW approximation [18] to the ex- change correlation ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
83 Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules Luis G. G. V. Dias da Silva,1,2,* Murilo L. Tiago,1 Sergio E. Ulloa,3 Fernando A. Reboredo,1 and Elbio Dagotto1,2
 

Summary:  of these techniques. On the one hand, ab initio methods face formidable challenges in the Kondo regime since... energy of the surface . We find that our ab initio treatment beyond DFT is essential, as the contribution... on a combination of two powerful tech- niques: the first-principles ...

  

Source: Tennessee, University of - Department of Physics and Astronomy, Correlated Electrons Group; da Silva, Luis Dias - Department of Physics and Astronomy, University of Tennessee

 

Collection: Physics

 
84 Transparent dense sodium Yanming Ma1,2
 

Summary:  , which were unbiased by prior knowledge and based on global optimization using the ab initio evolutionary... National Laboratory, USA. The evolutionary structure search used DFT for ab initio structure calculations... structures of lithium, potassium, rubidium predicted by ab ...

  

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

 

Collection: Materials Science ; Physics

 
85 VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces
 

Summary:  VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
86 Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules. Luis G. G. V. Dias da Silva,1, 2,
 

Summary:  of these techniques. On the one hand, ab initio methods face formidable challenges in the Kondo regime since... of the surface). We find that our ab initio treatment beyond DFT is essential, as the contri- -2 -1 0 1 2 -EF (e... powerful techniques: the first-principles GW method,24­26 ...

  

Source: Tennessee, University of - Department of Physics and Astronomy, Correlated Electrons Group

 

Collection: Physics

 
87 Improving the Quality of HCN/HNC and H13CN Data.
 

Summary:  , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
88 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory

  

Source: Seldin, Jonathan P. - Department of Mathematics and Computer Science, University of Lethbridge

 

Collection: Mathematics

 
89 Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures
 

Summary:  the flexoelectric constants values determined from ab initio calculations and those obtained from experimental data... . For example, in the case of BaTiO3 BT , the flexoelectric constants estimated from ab initio calculations4... , the existence of such a large discrepancy between the ab ...

  

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

 

Collection: Materials Science ; Engineering

 
90 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

Summary:  . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
91 Weiwei Mou HW1 CSCI653 About myself
 

Summary:  in Material Science. My research project is the ab initio molecular dynamics (MD), which requires a large... improvements on existing codes. · HPCS application: o The problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ab ...

  

Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS)

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
92 Reproduced with permission of the copyright owner. Further reproduction prohibited without permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER
 

Summary:  permission. Ab Initio Protein Structure Prediction Using Chunk-TASSER Hongyi Zhou; Jeffrey Skolnick

  

Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Chemistry ; Biology and Medicine

 
93 "Probing the Molecular and Chemical Properties of Acids at Water Surfaces"
 

Summary:  . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular

  

Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon

 

Collection: Chemistry

 
94 N d'ordre : D 08 -04 devant l'Institut National des Sciences Appliques de Rennes
 

Summary:  -Yves Prodhomme Intitulé : Étude ab initio des alignements de bandes dans les empilements métal... /Léti-Minatec. Mes premières pensées vont à mon maître Jedi de l'ab initio, Philippe Blaise qui m'a supporté et... bureau de Stéphane, Fabien Fontaine-Vive pour sa fontaine ab ...

  

Source: Paris-Sud XI, Université de - Institut d'Optique, Laboratoire Charles-Fabry, Groupe d'Optique Atomique

 

Collection: Physics

 
95 Ab initio study of the surface properties and ideal strength of (100) silicon thin films Yoshitaka Umeno,1,2,
 

Summary:  Ab initio study of the surface properties and ideal strength of (100) silicon thin films Yoshitaka... structural strength," and conduct precise evaluation by ab initio calculations. In this study, we investigate... strength of a surface. We carry out ab initio tensile ...

  

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

 

Collection: Materials Science ; Physics

 
96 The vibrational spectra including matrix isolation, conformations and ab initio calculations of 4-azidobut-1-yne
 

Summary:  The vibrational spectra including matrix isolation, conformations and ab initio calculations of 4... ­N bonds, respectively. Fully optimised ab initio geometries for all five conformers have been calculated... to estimate the energy differences between conformers. To assist in the spectral assignment, the ...

  

Source: Sklenak, Stepan - Department of Chemical Physics, Jaroslav Heyrovsky Institute of Physical Chemistry

 

Collection: Chemistry

 
97 The Center for Computational Nanoscience Mark van Schilfgaarde, Director
 

Summary:  (>nano) #12;Representative Faculty (many departments) Ab initio SE, ground state: Adams (thermochemistry... : Ferry, Goodnick, Saraniti, Vasileska (later), Shumway (Quantum Monte Carlo, mostly dots) Ab initio SE... . Rev. B, Phys. Rev. Lett., Rev. Mod. Physics) all have to do with ab ...

  

Source: Zhang, Junshan - Department of Electrical Engineering, Arizona State University

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
98 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  9 July 1999 Z .Chemical Physics Letters 307 1999 453­462 www.elsevier.nlrlocatercplett Ab initio... energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry... out quantum dynamics calculation directly from pre-calculated ab ...

  

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

 

Collection: Chemistry

 
99 Ab-initio Calculations to Model Anomalous Fluorine Behavior Milan Diebel1
 

Summary:  Ab-initio Calculations to Model Anomalous Fluorine Behavior Milan Diebel1 and Scott T. Dunham2 1... bound F complexes, since ab-initio calculations give a migration barrier of only 0.7-1.3 eV, which... and shift toward the surface. RESULTS The analysis is split into two sections. First, the ab-initio results

  

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

 

Collection: Materials Science

 
100 and Ion Processes ELSEVIER International Journal of Mass Spectrometry and lon Processes 167/168 (1997) 637-647
 

Summary:  spectroscopy. Vibrational assignments are based on ab initio calculations by taking into account complexation... of the tetrahedral monomer. © 1997 Elsevier Science B.V. © 1997 Elsevier Science B.V. Keywords: Ab initio studies... - scopy [17-23] and ab initio ...

  

Source: Nizkorodov, Sergey - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry


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