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 mo

Page:   2  3  4  5 
 
1 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

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

Summary:  either by ab initio methods or by a mo- lecular mechanics potential. The first term on the right... Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of ...

  

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

 

Collection: Chemistry

 
3 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

 
4 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

Summary:  a new ab initio calculation must be calculated. Consider the MO test case under the extreme condition... automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
5 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

Summary:  for the MO potential, Shepard alone among the fits fails to get excellent agreement with all the ab initio... the calculation of on the order of ten ab initio points. For the MO case, such savings occur at the 1.00 kcal... automatic procedures for ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
6 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

 
7 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

 
8 (ET)2MM'(SCN)4 [M = K, Rb, Cs, NH4 M' = Hg, Zn] (ET)2MM'(SCN)4 [M = K, Rb, Cs, NH4 M' = Hg, Zn]
 

Summary:  - #12;50 ab initio DFT - KKR ab initio MO ab initio MO - ...

  

Source: Mizoguchi, Kenji - Department of Physics, Tokyo Metropolitan University

 

Collection: Physics ; Materials Science

 
9 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

 
10 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

 
11 Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder
 

Summary:  Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder... in materials science and a key early step in computational materials design. Ab initio simulation methods... Calculations, or DMQC) that applies data mining techniques to existing ab initio ...

  

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

 

Collection: Materials Science

 
12 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... relative to ab initio energy differences between ...

  

Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biotechnology ; Biology and Medicine

 
13 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ...

  

Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete

 

Collection: Chemistry

 
14 Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky
 

Summary:  Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R... Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an ab initio density, functional approach is applied to study... in eutectic NiAl-Mo ...

  

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

 

Collection: Physics ; Materials Science

 
15 Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka)
 

Summary:  Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ...

  

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

 

Collection: Physics ; Chemistry

 
16 Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2
 

Summary:  Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ab initio calculations. Including... . This is even more crucial for ab initio calculations ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
17 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

 
18 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

 
19 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... the adsorption of a Au atom on a hollow site of a Mo 9 cluster (see cluster I in Fig. 3), using ab-initio SCF... equal to those in bulk Mo [51]. The ...

  

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

 

Collection: Chemistry

 
20 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


Page:   2  3  4  5 
Page:   1  2  3  4  5 
 
21 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  anion­cation interaction. It should be stressed that both the MO approach of the ab initio calculations... Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using ...

  

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

 

Collection: Physics ; Chemistry

 
22 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

 
23 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

 
24 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

Summary:  the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab initio method, which is derived from the Born-Oppenheimer approximation, is pre- cise... to be evaluated and is suited for large systems. It is faster than the ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences

 
25 Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations
 

Summary:  on new ab initio calculations of Tm(P) for Mo, and on the P(V ) and T(P) relations on the Hugoniot. We... the DFT and reference total-energy functions; earlier ab initio-based calculations of the Mo melting curve... ]. Right: T(PH) ab ...

  

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

 

Collection: Physics ; Geosciences

 
26 PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys
 

Summary:  Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio methods have long been recognized as a viable ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science

 
27 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

 
28 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... bonding (MO - LCAO; molecular orbitals formed as a linear combination of atomic orbitals) yield... Occupied Molecular Orbital - HOMO This MO is clearly non-bonding and represents the lone-pair ...

  

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

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
29 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:  IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab initio simulation of liquid iron at the temperature T 4300 K and the density 10... of the PAW technique rather than some other ab ...

  

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

 

Collection: Physics ; Geosciences

 
30 Microstructural Evolutions Structural Materials
 

Summary:  Ab-initio, PFM FEM Database, Knowledge base Thermodynamic DB Diffusion coefficient DB Properties DB... Database Ab-initio MD,MC PFM FEM Empirical ThermodynamicsDB Diffusion Coeffi. DB Microstructure DB... .%Cr-5at.%Mo Fe-40at.%Mo-5at.%Cr K #12;Diffusion coeeficient D Interaction parameter #12;Diffusion

  

Source: Cambridge, University of - Department of Materials Science and Metallurgy, Phase Transformations and Complex Properties Research Group

 

Collection: Materials Science

 
31 Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b
 

Summary:  of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab initio compounds. The remainder of the paper progresses... as follows. Af- ter a discussion of the HT methodology and library, sys- tems without ...

  

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

 

Collection: Materials Science

 
32 Radiation defects by Xe ion implantation and self-interstitial clusters evolution in molybdenum Sergey V. Starikov1
 

Summary:  is like in work [23] (ab-initio calculation); equilibrium elastic constants of pure Mo reproduce... Xe+ ion bombardment was investigated using ab-initio and classical molecular dynamic simulations... was developed. A defect self- organization after Xe bombardment was observed. Ab-initio calculations

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
33 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:  orbitals. III. Quantitative perturbation molecular orbital analysis of ab initio SCF-MO wavefunctions. J... exponents in ab initio MO calculations on H2SO HSOH and CH3SH CH2SH2. Theor. Chim. Acta, 1990, 77, 281... surface. J. Phys. Chem. 1992, 96, 1767-1774. 139. ...

  

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

 

Collection: Chemistry

 
34 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

 
35 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

 
36 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

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

Summary:  by performing ab initio self-consistent field molecular orbital calculations on silicate clusters (MO... factor is commonly required for MO calculations ARTICLE IN PRESS Table 1 17 O ab initio calculated... for Cq values calculated by this MO ...

  

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

 

Collection: Chemistry ; Materials Science

 
38 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

 
39 American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx
 

Summary:  to a test material. Of the EOS considered, when compared against ab initio compressional data for hcp... to ensure that the appropriate (ideally obtained from experiments or ab initio calculations) and equa... varies as a function of pressure, using pressure-volume data obtained from ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
40 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


Page:   1  2  3  4  5 
Page:   1  2  3  4  5 
 
41 Ab initio study of the ideal tensile strength and mechanical stability of transition-metal disilicides M. Friak,1,2
 

Summary:  Ab initio study of the ideal tensile strength and mechanical stability of transition... by ab initio electronic structure calculations using the full-potential linearized augmented plane wave... , the ideal strength can be investigated using ab initio electronic ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
42 This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a
 

Summary:  into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some implementations. Ab initio methods The distinguishing... feature of ab initio approaches is that they ...

  

Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia

 

Collection: Computer Technologies and Information Sciences

 
43 Mo.12.12.2011 Dr. Pasquale Pavone
 

Summary:  first-principles methods, I will highlight the perturbative ab-initio approach. Finally, I will show how... Mo.12.12.2011 16:15 Uhr Dr. Pasquale Pavone Humboldt-Universität Berlin Universität Regensburg

  

Source: Schubart, Christoph - Institut für Zoologie, Universität Regensburg

 

Collection: Environmental Sciences and Ecology

 
44 NUCLEOPHILIC ADDITIONS TO CUMULENES: "WATER CATALYSIS" OF THE HYDROLYSIS
 

Summary:  65211 The hydration of the parent carbodiimide has been studied with higher level ab initio methods... . Michael Lewis and Rainer Glaser* Department of Chemistry University of Missouri--Columbia, Columbia, MO

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
45 COMBINATION OF PHYSICAL-ORGANIC AND THEORETICAL METHODS IN ELECTRONIC STRUCTURE ANALYSIS. OPPOSING
 

Summary:  of substituted benzenediazonium ions with ab initio methods (up to QCISD(T)//MP2). The results are consistent... , Columbia, MO 65211, (b) Technisch-Chemisches Laboratorium, Eidgenössische Technische Hochschule, CH-8092

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
46 Connecting atomistic and experimental estimates of ideal strength C. R. Krenn,1,3,
 

Summary:  and molybdenum are 25­50 % above the values predicted by recent ab initio density-functional calculations... ,2 Since the elastic limit is a property of the infinite, periodic lattice, it can be com- puted ab initio... . Surprisingly, however, the values reported are sub- stantially above recent ...

  

Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley

 

Collection: Materials Science

 
47 Using a classical potential as an ecient importance function for sampling from an ab-initio potential
 

Summary:  Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ab-initio potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies

  

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

 

Collection: Chemistry

 
48 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

 
49 Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics for single-walled carbon nanotube growth
 

Summary:  -walled carbon nanotubes SWCNTs . By using the size-pressure approximation and ab initio modeling, we prove... .58 nm for pure Fe particles to 0.52 nm. Our ab initio- thermodynamic modeling explains experimental... phases in nanopar- ticles of different sizes with ab ...

  

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

 

Collection: Materials Science

 
50 Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
 

Summary:  Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... to give an ab initio approach to treating chemical ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
51 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

 
52 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

 
53 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

 
54 Thermodynamics from first principles: temperature and composition of the Earths core
 

Summary:  al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... will assume that F is the unknown free energy of the ab ...

  

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

 
55 Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first
 

Summary:  .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... behaviour at core pressures, and ab initio estimates of the high ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
56 Interatomic potential for silicon defects and disordered phases Joa~o F. Justo
 

Summary:  parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ...

  

Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Materials Science ; Mathematics ; Physics

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

Summary:  -called ab initio methods. Rather, either #12;experimental data or results of ab initio calculations are used... as in the manner experimental data or ab initio computational results are used to specify V. If experimental data... 's electronic correlations) to ...

  

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

 

Collection: Chemistry

 
58 Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft
 

Summary:  : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
59 Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC
 

Summary:  Spectrochimica Acta Part A 58 (2002) 673­690 Ab initio rotation­vibration spectra of HCN and HNC... Abstract We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18000 cm-1... of the HNC bands have not been previously studied. Our line intensities reproduce via fully ...

  

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

 

Collection: Physics

 
60 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


Page:   1  2  3  4  5 
Page:   1  2  3  4  5 
 
61 Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure calculations in
 

Summary:  ), [19] (Mo) and [20] (Ta), again without any relaxation. Other ab initio calculations of properties... Materials Science and Engineering A xxx (2004) xxx­xxx The role of ab initio electronic structure... . © 2004 Elsevier B.V. All rights reserved. Keywords: Ab ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
62 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the Au­S interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ...

  

Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
63 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  structure of alkanethiols on Au 111 based on an accurate force field developed from ab initio quantum... important term in the force field. To study the Au­S interaction, Sellers et al.24 performed ab initio... clusters up to 5 Au atoms. Thus, it is desirable to perform ab ...

  

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

 

Collection: Materials Science

 
64 Oak Ridge National Laboratory David E. Bernholdt,
 

Summary:  (OCE): Generating Many-Body equations #12;Methods in ab initio quantum chemistry: sums of tensor... Contraction Engine Computer Aided Implementation of Many-Body Methods: The Tensor Contraction Engine #12;ab... initio Quantum Chemistryab initio Quantum Chemistry Array of new ...

  

Source: Baumgartner, Gerald - Department of Computer Science, Louisiana State University; Ramanujam, J. "Ram" - Department of Electrical and Computer Engineering, Louisiana State University

 

Collection: Computer Technologies and Information Sciences

 
65 Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan
 

Summary:  this section by presenting our ab initio calcu- lations of the melting curve of Mo using the reference coex... 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 ...

  

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

 

Collection: Physics ; Geosciences

 
66 Mon. Not. R. Astron. Soc. 367, 400406 (2006) doi:10.1111/j.1365-2966.2005.09960.x Improved HCN/HNC linelist, model atmospheres and synthetic spectra
 

Summary:  using the lab-determined energy levels where available, and the ab initio energy levels otherwise... available an extensive and accurate ab initio HCN and HNC linelist. This linelist has been used to compute... . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab ...

  

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

 

Collection: Physics

 
67 Local organization and atomic clustering in multicomponent amorphous steels V. Yu. Kazimirov,1 Despina Louca,1 M. Widom,2 X.-J. Gu,1 S. J. Poon,1 and G. J. Shiflet3
 

Summary:  of the experimental PDF symbols of Fe63Mo14C15B6Er2 to the simulated PDF line obtained from the ab initio calculation... . By combining the pair density function analysis of neutron-diffraction data and modeling using ab initio... environment of atoms to physical properties, the first- ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
68 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

 
69 Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra
 

Summary:  et al.51 determined an ab initio six- dimensional including both HCl monomer stretching mo- tions... -range expressions64 to estimate the electrostatic from the ab initio dipole, quadrupole, and octupole mo- ments... dimer system through fitting of ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
70 Ionization Energies of Linear and Cyclic Polysilanes. Application of the Green's Function Method Coupled
 

Summary:  ), Tetrasilabutane (2a), and Pentasilapentane (3a) molecule MO sym expta SCF (ab initio)b OVA (ab initio)b AM1 OVGF... ) moleculea MO sym exptb SCF (ab initio)c AM1 OVGF (AM1) PM3 OVGF (PM3) MNDO OVGF (MNDO) Si3Me8 (Si-Si) b2 ...

  

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

 

Collection: Chemistry

 
71 Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2
 

Summary:  Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 C. L. Henley,1... By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys... , which can be unfeasible with current fast ab- initio codes using density functional theory, such as ...

  

Source: Henley, Christopher L. - Department of Physics, Cornell University

 

Collection: Physics ; Materials Science

 
72 Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean
 

Summary:  to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened by ab initio calculations showing... in the core. This was for three reasons: (1) ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
73 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

Summary:  Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab initio analysis,11,12 the observed variety of Pt nanoshapes... common shapes as well as the tetrahexahedron crys- tals are not addressed by ab ...

  

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

 

Collection: Materials Science

 
74 High Pressure Research Vol. 26, No. 3, September 2006, 185191
 

Summary:  the previous experimental studies and with recent ab initio calculations. Keywords: Copper; Melting temperature... ) of Boehler et al. [4], whereas the higher trend includes the ab initio calculations of Alfè et al. [7... than iron. An agreement between the experimental and ab ...

  

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

 

Collection: Chemistry ; Geosciences

 
75 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

 
76 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

 
77 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

 
78 920 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

 
79 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

 
80 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


Page:   1  2  3  4  5 
Page:   1  2  3  4  5 
 
81 Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2,
 

Summary:  and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees with available ab initio data... in properties of specific materials. This has been ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
82 CME 599 / MSE 620 Fall 2006 Overview of Quantum Chemistry
 

Summary:  = +- = == == 2 - h 14 Ab-initio Methods (1) 8 Methods based on direct determination of electron wave fcns. are ab... e r eZ m core 1 1 0 2 1 1 0 2 2 442 44444 344444 21 h H 2 -H 15 Ab-initio Methods (2) 8 HF method... ii c 1µ µµ = = occ i ii ccP 1 2 µµ 16 Ab-initio Methods (3) 8 HF method ...

  

Source: Rankin, Stephen E. - Department of Chemical and Materials Engineering, University of Kentucky

 

Collection: Mathematics

 
83 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

 
84 Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation
 

Summary:  -planar cleavage of the steels, accounting for local chemistry. We also complement these ab-initio calculations... with a hybrid ab-initio/ continuum 3-D model. One particular area of emphasis will be on dislocation interaction... also complement these ab-initio calculations with traditional Molecular Dynamics (MD) simulations

  

Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles

 

Collection: Materials Science

 
85 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

 
86 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... are performed, one in which the ground state is represented by a cubic spline function fitted to the ab initio... of the S­H internu- clear distance, by the ab ...

  

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

 

Collection: Chemistry

 
87 ATTENTION CE DOCUMENT COMPORTE 3 PAGES Campagne d'emplois Enseignant-Chercheur 2011
 

Summary:  propriétés structurales et des observables spectroscopiques par méthodes ab initio moléculaire et périodique... -structured materials: molecular and periodic ab initio structural predictions and relation spectroscopic properties... or conduction properties. The candidate should be familiar with the main ...

  

Source: Mesbah, Mounir - Laboratoire de Statistique Théorique et Appliquée, Université Pierre-et-Marie-Curie, Paris 6

 

Collection: Mathematics

 
88 An ab initio HartreeFock study of a aMoO 3 Furio Cor 1,* , Atul Patel 1,4 , Nicholas M. Harrison 2 , Carla Roetti 3 , C. Richard A. Catlow 1
 

Summary:  An ab initio Hartree­Fock study of a a­MoO 3 Furio Corà 1,* , Atul Patel 1,4 , Nicholas M. Harrison... . The results of the present Quantum­Mechanical ab­initio calculations on a­MoO 3 have shown that the method... ) have been investigated using a periodic boundary condition ...

  

Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London

 

Collection: Materials Science

 
89 Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n (n ~ 5)
 

Summary:  1335 Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg... (Reçu le 7 janvier 1986, accepté le 7 avril 1986) Résumé. 2014 Des calculs ab initio précis incluant la... 2014 Accurate ab initio CI calculations on Mg+2 and Mg++2 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
90 A Spectroscopic and Computational Investigation of the Vanadomolybdate Local Structure in the Lyonsite Phase Mg2.5VMoO8
 

Summary:  structures proposed for Mg2.5VMoO8 using the ab initio FEFF 6 code.21 Fourier transforms of Mo and V K... -scatterers. In addition to least-squares fits of Mo and V K-edge spectra, the EXAFS at each edge was calculated ab initio... ). From the ab ...

  

Source: Poeppelmeier, Kenneth R. - Department of Chemistry, Northwestern University

 

Collection: Materials Science ; Chemistry

 
91 Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko
 

Summary:  Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko Department... of Tm atoms in cold helium gas is investigated using ab initio interaction potentials between Tm 2 F... , this is one of only two comparisons of ab initio quantum ...

  

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

 

Collection: Physics ; Chemistry

 
92 Nitrosative deamination of adenine causes DNA damage Brian Hodgen, Sundeep Rayat and Rainer Glaser*
 

Summary:  the results of high level ab initio molecular orbital study conducted at the MP2(full) level of theory... * Department of Chemistry, University of Missouri-Columbia, Columbia, MO 65211 A variety of disorders in people

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
93 Nitrosative Adenine Deamination. A Quantum Mechanical Study of the Decomposition Pathways of Adeninediazonium Ion.
 

Summary:  the adeninediazonium ion, 2, and its product of dediazoniation, 3. In the course of our ab initio studies of DNA base... of Missouri­Columbia, Columbia, MO 65211 The nitrosative deamination of adenine, 1, to hypoxanthine, 4, has

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
94 Request for X-ray Powder Diffraction Experiment Lab. Book # ________ Peter Y. Zavalij X-ray Crystallographi Center 091 Chemistry Bldg. / College Park, MD 20742
 

Summary:  ½ 4 Analysis: a Ab initio Indexing /cell 1 b Unit Cell Refinement /cell ½ c Profille/Full Pattern... Samples (set 1) List Samples (Set 2) Database Search-Match CuK * CuK, * MoK #1 #5 Unit Cell Refinement

  

Source: Thirumalai, Devarajan - Institute for Physical Science and Technology, University of Maryland at College Park

 

Collection: Chemistry ; Biotechnology

 
95 Endogenous Nitrosation Chemistry in Carcinogenesis. Retro-Ene Reactions of Cyclic -Hydroxynitrosamines.
 

Summary:  ., ACS Symposium Series 553, Washington, D. C.; 1994, p. 120-135. 2 An ab Initio Quantum-Mechanical Study... ­Columbia, Columbia, MO 65211 Nitrosamines and related N-nitroso compounds are one important class of compounds which

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
96 First-principles calculation aided thermodynamic modeling of the MoRe system
 

Summary:  properties E. Ab-initio calculations E. Phase diagram, prediction a b s t r a c t A thermodynamic description... the s phase in the Mo­Re system. In this work, the model (A)10(A,B)4(A,B)16 is used with ``A'' denoting Re... in the Vienna ab-initio simulation package (VASP) [27]. We used ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
97 Physics of the Earth and Planetary Interiors 170 (2008) 5259 Contents lists available at ScienceDirect
 

Summary:  upon the bcc to phase transition: ab initio study of Y, Zr, Nb and Mo. Phys. Rev. B 62, 12743... : Bcc iron Earth's core Phase stability Ab initio calculations Tetragonal strain a b s t r a c... ab initio free energy calculations at core pressures ...

  

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

 

Collection: Physics ; Geosciences

 
98 Structural stability of NiMo compounds from first-principles calculations
 

Summary:  phase diagram. 2. Calculation procedure In this study, we use the Vienna ab initio simulation package... Structural stability of Ni­Mo compounds from first-principles calculations Y. Wang a,*, C. Woodward... ; accepted 6 September 2004 Available online 28 September 2004 Abstract The Ni­Mo alloy system is ...

  

Source: Chen, Long-Qing - Department of Materials Science and Engineering, Pennsylvania State University

 

Collection: Materials Science

 
99 IBMM 2010 Montral, August 22-27, 2010 Simulation of Ion Implantation into Nuclear Materials and Comparison with Experiment
 

Summary:  (or ab initio calculated) values such as lattice constants, cohesive energies, or elastic constants... developed based on a force-matching method data from ab initio calculations or were fitted to existing... by the force matching method applied to a dataset of energies and forces from ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
100 10e Colloque National en Calcul des Structures 9-13 Mai 2011, Presqu'le de Giens (Var)
 

Summary:  ) Effective Young modulus of the nanowire : comparison between continuum FEM mo- del and ab initio model... with a computational procedure based on ab initio calculations to extract elastic coefficients of general anisotropic... the problem numerically. Secondly, a new technique based on ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


Page:   1  2  3  4  5