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Sample search results for: ab initio phenomenological

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

Summary:  -Fe alloys is obtained via ab initio techniques. These data are used to determine the phenomenological... rates, phenomenological coefficients and diffusion coefficients, the ab initio generated thermokinetic... . The thermokinetic data generated by ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
2 Mo.12.12.2011 Dr. Pasquale Pavone
 

Summary:  first-principles methods, I will highlight the perturbative ab-initio approach. Finally, I will show how... of the mostly used phenomenological models, I will introduce the modern concepts of first-principles lattice

  

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

 

Collection: Environmental Sciences and Ecology

 
3 Gestalt Bubble and the genesis of space Victor Rosenthala
 

Summary:  three-dimensional structure ab initio, and whatever is to populate this three-dimensional distribution... and precise import of Lehar's model and the phenomenology that motivates it. Lehar should be applauded... : its phenomenological approach to subjective experience, and the postulate of psychophysical

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
4 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

 
5 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

 
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 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

 
8 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

 
9 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

 
10 MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum
 

Summary:  from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab Initio­Continuum Coupling A more... that are accessible in practice. Abbreviations used in this figure: AIMD, ab ...

  

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

 

Collection: Chemistry ; Materials Science

 
11 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

 
12 Journal of Superconductivity: Incorporating Novel Magnetism ( C DOI: 10.1007/s1094800500528
 

Summary:  , a fully ab­initio approach, it does not require semi­ phenomenological parameters, such as µ # . Neverthe... ­005­0052­8 Ab­initio Computation of Superconducting Properties of Elemental Superconductors and MgB 2 A... . Marques, 3 M. L ˜ uders, 4 and E. K. U. Gross 3 We present ab­initio predictions ...

  

Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin

 

Collection: Physics

 
13 Journal of Superconductivity: Incorporating Novel Magnetism ( C 2005) DOI: 10.1007/s10948-005-0052-8
 

Summary:  nature, a fully ab-initio approach, it does not require semi- phenomenological parameters, such as µ... -005-0052-8 Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2 A... . L¨uders,4 and E. K. U. Gross3 We present ab-initio predictions of superconducting properties of ...

  

Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin

 

Collection: Physics

 
14 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

 
15 Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc
 

Summary:  and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ab initio approach and the less computationally demanding... experimental and ab initio data for diamond, ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
16 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom
 

Summary:  885 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom A. L. A... in the lNl' configurations, we have computed ab initio, by means of the MCHF method, the electronic hfs... . Computational method For interpreting ab initio the hyperfine ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
17 Towards ab initio structure and response calculations across the nuclear chart 1
 

Summary:  Towards ab initio structure and response calculations across the nuclear chart 1 P Papakonstantinou... effective interactions. The ab initio picture is lost and extrapolations to the unknown territories... to study nuclei between closed shells. The above scheme offers the prospect of ab ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
18 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

 
19 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

 
20 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


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21 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401
 

Summary:  be based on empirical potential models, which can be fitted to ab initio or experimental data. While many... predictions with ab initio data. 2. The MEAM model for gold and silicon 2.1. The functional form The MEAM... to these values, after adjusting for the known differences between ab ...

  

Source: Cai, Wei - Department of Mechanical Engineering, Stanford University

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
22 Correlated Realistic Two-Body Interactions and the Tjon Line , H. Feldmeierc
 

Summary:  evident. Ab initio solutions of the nuclear many-body problem for p-shell nuclei, e.g. in the framework... - ciency, phenomenological three-nucleon forces are intro- duced, which depend on the underlying two... . If supplemented by a phenomenological three- nucleon force, fitted to the experimental binding ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
23 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

 
24 Summary and Outlook This chapter presents a summary and an outlook of future research on metal-oxide
 

Summary:  was a combination of ab-initio DFT calculations with HRTEM image simulation to examine the influence of charge... for the difference in contrast at the interface between conventional and ab-initio HRTEM image simulations... . The incorporation of the ionicity in MgO showed a contrast reversal between corrected ab-initio and ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
25 Ab initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys S. Khmelevskyi,1 A. V. Ruban,2 Y. Kakehashi,3 P. Mohn,1 and B. Johansson2
 

Summary:  Ab initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys S. Khmelevskyi,1 A. V... local atomic moments. The application of the ab initio DLM for- malism to the Invar problem can... anomaly in the ordered alloys with respect to the disordered case. It is also shown that ab ...

  

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

 

Collection: Physics ; Materials Science

 
26 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

 
27 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

 
28 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

 
29 Introduction Metal-oxide interfaces play an important role in the field of electronic
 

Summary:  - oxide adhesion . In particular, further progress on ab-initio calculations is needed to improve our... of adhesion. From a theoretical point of view ab-initio calculations, e.g. based on density functional theory... dislocations at the metal oxide interface into first principles calculations15. Based on ab-initio calculations

  

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 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

 
31 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

 
32 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

 
33 Length Scales at which Classical Elasticity Breaks Down for Various Materials R. Maranganti and P. Sharma*
 

Summary:  materials. Using a combination of empirical molecular dynamics and lattice dynamics (empirical and ab initio... empirical or ab initio lattice-dynamics and estimate the values of the independent components of tensors d... elasticity Eq. (6) and the discrete 3N 3N dynamical matrix obtained by empirical or ...

  

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

 

Collection: Materials Science ; Engineering

 
34 Microscopic theory of temperature-dependent
 

Summary:  by symmetry considerations and its strength is provided by ab initio calculations2. We use Monte Carlo... (2010). 2The ab initio calculations were performed by N. Spaldin and K. Delaney, respectively... temperature where zz = 0. The previous argument makes the calculation of the coupling constant by ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
35 Frascati Physics Series Vol. XXIV (2002), pp. 485-490 International School of Space Science -2001 Course on
 

Summary:  . There are two ways to do this. One is to start ab initio with a more constrained models, such as for example... terms 4). The phenomenological parameters are reduced to 7 start- ing from the usual 125 5): µ... the higgs bosons vacuum expectation ratio, mq the scalar mass parameter, Ab and At the trilinear ...

  

Source: Morselli, Aldo - Istituto Nazionale di Fisica Nucleare, Dipartimento di Fisica, II Università di Roma

 

Collection: Physics

 
36 Spin-Orbit Interactions in Nuclei and Hypernuclei Wolfram Weise
 

Summary:  Spin-Orbit Interactions in Nuclei and Hypernuclei Wolfram Weise Phenomenology Ab-Initio Nuclear... -Orbit Forces: Phenomenology #12;ji I N D E P E N D E N T - P A R T I C L E M O T I O N Clt. ) '.- ,1 ..1 rs7... Nuclear Shell Model Phenomenology M. Goeppert-Mayer, J.H.D. Jensen (1955) Spin-Orbit Interaction ...

  

Source: Weise, Wolfram - Physik Department, Technische Universität München

 

Collection: Physics

 
37 JOURKAL OF MOLECULAR SPECTROSCOPY 64, 217-222 (1977) Ab lnitio Calculation of the Spin-Rotation Constant
 

Summary:  )),, where y."n and Bun are in cm-' and the quantity (5) is in atomic units (bohr-`). Ab initio calculations... "(true) is so much larger than the ab initio value. The reasoning (2) behind Ey. (1) is that the spin... .9-13 X 1W4, and 3.3-11 X 1O-4 cm-l, which should be compared with the ab ...

  

Source: Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry

 
38 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 19 (2007) 016208 (9pp) doi:10.1088/0953-8984/19/1/016208
 

Summary:  [13]. Vocadlo et al [11], employing ab initio molecular dynamics, predicted the mechanical stability... or by ab initio MD simulations. In MD simulations, the equilibrium axial ratio was determined from... to obtain the electronic contribution. We have used ab initio ...

  

Source: Stixrude, Lars - Department of Geological Sciences, University of Michigan

 

Collection: Geosciences

 
39 Towards Multi-Scale Modeling of Carbon Nanotube Transistors Jing Guo, Supriyo Datta, and Mark Lundstrom
 

Summary:  to ab initio, continuum, and circuit level simulations in the multi-scale hierarchy. #12;2 12/1/03 1... . Metal/nanotube contacts, nanotube/dielectric interfaces, and defects require a rigorous, ab initio... to ab initio simulations, to continuum device simulations, ...

  

Source: Guo, Jing - Department of Electrical and Computer Engineering, University of Florida

 

Collection: Engineering ; Materials Science

 
40 Ductility and magnetism: An ab-initio study of NiAlFe and NiAlMn alloys Petr Lazar a,*, Raimund Podloucky b
 

Summary:  Ductility and magnetism: An ab-initio study of NiAl­Fe and NiAl­Mn alloys Petr Lazar a,*, Raimund... initio calculations a b s t r a c t An ab-initio density functional approach is applied to study... at the atomic level is of concern. For this reason, we apply the ab-initio density functional approach

  

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

 

Collection: Physics ; Materials Science


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41 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

 
42 Ph.D. Research Projects available in the Superconductivity Group
 

Summary:  .p.hampshire@durham.ac.uk #12;Also available: Ph.D.- Research project: Theoretical ab initio Computational Studies of Electron... to characterise different eras in Man's development (e.g. Bronze age). Advanced theoretical ab initio... at including phonons in electronic structure calculations for the first ...

  

Source: Hampshire, Damian - Department of Physics, University of Durham

 

Collection: Materials Science

 
43 RPA and ERPA with Correlated Realistic NN Interactions P. Papakonstantinou, N. Paar, H. Hergert, R. Roth
 

Summary:  Operator Method (UCOM) pro- vides a powerful scheme for carrying out ab initio nu- clear structure... to lower energies. Our results could be further improved by considering a phenomenological three

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
44 COMPUTER MODELLING OF PLASTICITY IN MINERALS THE HYDROLYTIC WEAKENING OF QUARTZ
 

Summary:  function have been reinforced by ab-initio, local density functional calculations of = Si-O-Si E hydrolysis... mobility. Finally, it should be noted that our original calculations with the phenomenological potential

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
45 Theoretical study of the hydrated Gd3+ ion: structure, dynamics and
 

Summary:  and the gadolinium ion. In this purpose accurate ab initio calculations have been performed on Gd3+ -H2O... with water molecules. Reference calculations, performed at relativistic ab initio levels, are thus required... but implicitly included via the parameters derived from ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
46 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

 
47 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

 
48 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

 
49 Journal of the Mechanics and Physics of Solids 55 (2007) 18231852
 

Summary:  materials we also employ and compare results from both empirical and ab initio based lattice dynamics. Apart... discuss how both empirical and ab initio lattice dynamics may be employed to extract strain... dispersions still holds. 3. Linking strain-gradient elasticity to lattice dynamics: empirical and ...

  

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

 

Collection: Materials Science ; Engineering

 
50 Anisotropic exchange interactions in III-V diluted magnetic semiconductors * and A. H. MacDonald2,
 

Summary:  . We employ a tight-binding model that combines virtues of the envelope function and ab initio... V from a rough spin aver- age of ab initio calculations for zinc-blende MnAs.29,30 We note that our model... for capturing the anisotropies on which we focus here. Unlike our tight-binding model, ...

  

Source: Timm, Carsten - Department of Physics, Technische Universität Dresden; von Oppen, Felix - Fachbereich Physik, Freie Universität Berlin

 

Collection: Materials Science ; Physics

 
51 JOURNAL DE PHYSIQUE Colloque C8, Supplkment au no 12, Tome 49, dkcembre 1988
 

Summary:  ) of band states available for hybridization. We have now applied our ab initio treatment to understand [12... in lattice parameter. The key result is the way the ab initio absolute cal- culation signals the change from... neighbor shell (remember everythingused in the calculationsis calculated wholly ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
52 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

 
53 Phase Transitions 2003, Vol. 76, Nos. 45, pp. 355365
 

Summary:  Wassermann (1990). Although ab initio and model calculations have helped to understand basic features... ). The filled circles are the ab initio results for the magnetic moments. 356 K. KADAU et al. #12;Since the EAM... the Ne´ el temperature varies strongly with particle size. Ab ...

  

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

 

Collection: Physics

 
54 Overview of Multiscale Simulations of Materials
 

Summary:  Approaches . . . . . . . . . . . . . . . . . . . . 12 3.1. Macroscopic Atomistic Ab Initio Dynamics... the lower scale knowledge is in the form of ab initio free energies and the coarse-grained model is again... . However, ab initio calculations are still ...

  

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

 

Collection: Physics ; Materials Science

 
55 UNEDF: Advanced Scientific Computing Transforms the Low-Energy Nuclear Many-Body Problem
 

Summary:  Enhances Ab Initio Nuclear Structure Calculations Ab initio, or first principles, nuclear structure... resources and transforming to meet the challenges posed by emerging architectures. Ab initio techniques... functionals and test candidate energy density functionals ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
56 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

 
57 Predicting the electronic properties of 3D, million-atom semiconductor nanostructure architectures
 

Summary:  . In particular we have developed a charge patching method [4] to derive more accurate ab initio potentials... without doing the direct ab initio calculation, We have also developed the capability to include piezo... initio quality potentials without doing an explicit direct ...

  

Source: Dongarra, Jack - Department of Electrical and Computer Engineering, University of Tennessee

 

Collection: Computer Technologies and Information Sciences

 
58 Predicting the electronic properties of 3D, million-atom semiconductor nanostructure architectures
 

Summary:  . In particular we have developed a charge patching method [4] to derive more accurate ab initio potentials... without doing the direct ab initio calculation, We have also developed the capability to include piezo... initio quality potentials without doing an explicit direct ...

  

Source: Dongarra, Jack - Department of Electrical and Computer Engineering, University of Tennessee

 

Collection: Computer Technologies and Information Sciences

 
59 hal-00139976,version1-4Apr2007 Publication in the honor of Prof. T. Fujiwara.
 

Summary:  of the electronic structure in quasicrystalline materials without adjustable param- eters (ab-initio calculations... . Fujiwara. 2 Electronic structure 2.1 Ab-initio determination of the density of states A way to study... experiments, ab-initio calculations and model analysis [4,13­19,11]. Indeed the formation of the pseudo

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
60 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


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61 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

 
62 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

 
63 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

 
64 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

 
65 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

 
66 "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

 
67 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

 
68 ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION
 

Summary:  ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION TO PLUTONIUM J... matrix approach to Gutzwiller method, we present a formalism to treat ab-initio multiband Tight... of involved orbitals and using parameterized Hamiltonians (like Hubbard model) where the ab-initio aspect

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
69 PhD Project Pressure-induced metal-insulator transition on solid Tellurium and liquid iodine
 

Summary:  of the transition is still often lacking even in simple systems (e.g hydrogen itself [4]). At present, ab initio... ).On the other side the analisys of the experimental results will be accompanied by ab-initio DFT calculation... -Kronig transformation. #12;a periodic lattice makes ab ...

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group

 

Collection: Physics

 
70 Relativistic Chiral Theory of Nuclear Matter and QCD Constraints
 

Summary:  richness in agreement with ab-initio BHF calculations [7]. This approach gives very encouraging results... Relativistic Chiral Theory of Nuclear Matter and QCD Constraints G. Chanfray a M. Ericson a,b a... are fixed or constrained by hadron phenomenology and lattice data. A good description of nuclear saturation

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
71 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

 
72 Electronic Excitations in Carbon Nanostructures: Building-Block Approach
 

Summary:  -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... -code: www.dp-code.org; V. Olevano, et al., unpublished. R. Hambach Building-Block Approach #12;Ab-Initio... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives ...

  

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

 

Collection: Materials Science

 
73 Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system
 

Summary:  were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ...

  

Source: Kim, Myung Soo - School of Chemistry, Seoul National University

 

Collection: Chemistry

 
74 Domain Wall Formation in NixFe1x P. Weinberger
 

Summary:  and on ab initio parameters evaluated by means of the fully relativistic screened Korringa... domain-wall width L0 by making use of ab initio parameters. In this simplified description, EL is defined... . The coef- ficients and #12; in Eq. (3) can easily be obtained by evaluating EL by means of an ...

  

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

 

Collection: Physics ; Materials Science

 
75 Elimination of the longrange dipole interaction in calculations with periodic boundary conditions
 

Summary:  of the total energy #per cell# with respect to the cell size in ab initio electronic structure DFT calculations... ­ sion of 2#P 2 /3v c term into the system total ab initio energy, E tot (Ew) , containing the Ewald... convergence. Here P is the dipole moment of the cell, and v c is the cell volume. A sample ...

  

Source: Kantorovich, Lev - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

 
76 VOLUME 79, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 1 SEPTEMBER 1997 Ab initio Study of PT-Odd Interactions in Thallium Fluoride
 

Summary:  VOLUME 79, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 1 SEPTEMBER 1997 Ab initio Study... , Clarendon Laboratory, Parks Road, Oxford OX1 3PU, United Kingdom (Received 4 February 1997) Ab initio Dirac... -Fock limit. The ab initio values of X, M, and T calculated ...

  

Source: Chantler, Christopher T. - School of Physics, University of Melbourne

 

Collection: Materials Science ; Physics

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
78 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

 
79 The influence of surface roughness on electrical conductance of thin Cu films: An ab initio study
 

Summary:  The influence of surface roughness on electrical conductance of thin Cu films: An ab initio study V... of interconnect resistivity, in our opinion it is also very important to employ ab initio ap- proaches to address... on electrical conductivity was observed.5 IV. CONCLUSION In conclusion, we performed ...

  

Source: Gall, Daniel - Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

 

Collection: Materials Science

 
80 R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets
 

Summary:  complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be less accurate than ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science


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81 Supporting information for "A one-electron model for the aqueous electron that includes
 

Summary:  potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab initio data well... points on the anion potential energy surface. Ab ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

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

Summary:  metals. Ab initio electronic structure calculations are also used to interpret other aspects... studies on TM and RE el- emental and binary oxides in the context of ab initio calcu- lations. The most... are the relative energies of the lowest lying antibonding states as obtained from ab ...

  

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

 

Collection: Physics

 
83 Journal of Computer-Aided Materials Design, 6: 337347, 1999. KLUWER/ESCOM
 

Summary:  for larger cluster sizes. Ab initio and semi-empirical quantum mechanics methods are used to investigate... configuration is an absolute minimum. Calculations were performed using both ab initio and semi... performed with the two methods for silicon clusters, and with the ab ...

  

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

 

Collection: Materials Science

 
84 Williams, A., Portelius, E., Kheterpal, I., Guo, J.T., Cook, K., Xu, Y., and Wetzel, R. (2004). Mapping Abeta amyloid fibril secondary structure using scanning proline mutagenesis.
 

Summary:  ­161. [19] Ab initio Discrete Molecular Dynamics Approach to Protein Folding and Aggregation By BRIGITA... an efficient ab initio computer simulation approach to protein folding and aggregation using discrete molecular... ). The interparticle interactions in the Go¯ model are assigned on the basis [19] ...

  

Source: Stanley, H. Eugene - Department of Physics, Boston University

 

Collection: Physics ; Computer Technologies and Information Sciences ; Materials Science

 
85 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

 
86 GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at
 

Summary:  , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static ab initio ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
87 Ab initio theory of phase transitions and thermoelasticity of minerals
 

Summary:  Ab initio theory of phase transitions and thermoelasticity of minerals ARTEM R. OGANOV* , JOHN P... zone (400­670 km), lower mantle (670­2891 km); core (2891­6371 km): outer core Ab initio theory... the Fe-rich composition and presence of light elements (the atomic mass of Fe is 55.8). ...

  

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

 

Collection: Materials Science ; Physics

 
88 Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2
 

Summary:  Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
90 Vol. 33 (2002) ACTA PHYSICA POLONICA B No 1 AB INITIO LARGE-BASIS NO-CORE SHELL MODEL
 

Summary:  Vol. 33 (2002) ACTA PHYSICA POLONICA B No 1 AB INITIO LARGE-BASIS NO-CORE SHELL MODEL AND ITS... University Ames, IA 50011, USA (Received December 11, 2001) We discuss the ab initio No-Core Shell Model... , Q. The solution for this approach [15] is given by S (2) = arctanh(! ! y ) ; (12) #12; ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
91 Mechanisms for the Expulsion of Propene from Ionized Propyl Phenyl Ethers in the Gas Phase
 

Summary:  (based on ab initio calculations on the stable complexes between n-propyl cation and ammonia13... the onset of fragmentation in the first differential PIE curve (cf. Figure 1). Ab initio UHF geometries were... energy decreases (a result qualitatively in agreement with the data presented here), ...

  

Source: Morton, Thomas Hellman - Department of Chemistry, University of California at Riverside

 

Collection: Chemistry

 
92 EPJ manuscript No. (will be inserted by the editor)
 

Summary:  EPJ manuscript No. (will be inserted by the editor) Ab Initio Nuclear Structure Calculations... , 64289 Darmstadt, Germany Abstract. We discuss three elements of modern ab initio nuclear structure... Group. Eventually we use these interactions for ab initio ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
93 Resistivity of thin Cu films with surface roughness Youqi Ke,1 Ferdows Zahid,1 V. Timoshevskii,1 Ke Xia,2 D. Gall,3 and Hong Guo1
 

Summary:  the ab initio data to the well-known Fuchs-Sondheimer model for surface scattering of thin metal films... . Recently, several ab initio studies21,22 of the resistance of Cu films and nanowires have been reported... to the periodic atomic arrangements. In this work, we use an ab ...

  

Source: Gall, Daniel - Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

 

Collection: Materials Science

 
94 Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009)
 

Summary:  are becoming increasingly amenable to treatment by first-principles (ab initio) quantum mechanical simulations... was to direct the potential of the ab initio simulation codes developed in academia towards the necessities... arising from industrial research. Over the next decade, significant advances in ...

  

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

 

Collection: Physics ; Materials Science

 
95 Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces
 

Summary:  sparse ab initio data. PES govern reaction dynamics, and the availability of a continuous PES function... to ~2-3 data per dimension) ab initio samples which are expensive to compute. We develop Neural Network

  

Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester

 

Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences

 
96 Zentrum fr Rechnergesttzte Forschungsmethoden in den
 

Summary:  .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;

  

Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz

 

Collection: Mathematics

 
97 BMRB is a member of the wwPDB BMRB collaborates with
 

Summary:  Jobs ! Entry processing involves 4 stages " Preparation (1 job) " Ab initio (1 job per 25 structures... = prepare.log output = prepare_$(ENTRYID).out error = prepare_$(ENTRYID).err queue #12;Ab initio (From... #12;Ab initio ! Run at CHTC " Able to fall back to ...

  

Source: Liblit, Ben - Department of Computer Sciences, University of Wisconsin at Madison

 

Collection: Computer Technologies and Information Sciences

 
98 Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio calculations in this paper
 

Summary:  Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio... entropy, Srxn o , from the ab initio calculations on the products and reactants (frequencies and moments

  

Source: Peterson, Kirk A. - Department of Chemistry, Washington State University

 

Collection: Chemistry

 
99 A STUDY ON 4-(E)-AMINO-3-[(E)-4-NITROPHENYLAZO]-3-PENTEN-2-ONE AND OTHER RELATED AZOENAMINONES IN CRYSTALLINE STATE
 

Summary:  , Goiânia GO, 74001-970, Brazil Palavras-Chaves: ab initio, molecular and crystal structure, chemometrics... -nitrophenylazo]-3-penten-2-one were studied by ab initio, structural chemometric methods. These compounds in free

  

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

 

Collection: Chemistry

 
100 ESTUDO TERICO DE ALGUNS INTERMEDIRIOS RADICALARES E NEUTROS DA ARTEMISININA Mrian S. Costa (PG), Mrcia M. C. Ferreira (PQ)*
 

Summary:  computacionais utilizando cálculos ab initio. As geometrias da artemisinina e de alguns intermediários foram... Campinas - Unicamp / Campinas ­ SP / CEP: 13083-970 Palavras Chaves: artemisinina, radicais, cálculos ab... initio. O mecanismo de ação de qualquer fármaco é de suma importância para o ...

  

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

 

Collection: Chemistry


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