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 cluster

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:  users of the cluster. At the heart of high-throughput ab initio are the readily available codes... ) 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 ...

  

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

 

Collection: Materials Science

 
2 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

 
3 Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1
 

Summary:  to extended {311} defects is derived from the ab initio energetics. 2 Growth of Si-interstitial clusters... Figure 1 presents the stability trends of interstitial clusters predicted by ab initio total energy... clusters. Symbols · and denote ...

  

Source: Wilkins, John - Department of Physics, Ohio State University

 

Collection: Materials Science ; Physics

 
4 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

 
5 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

 
6 Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters
 

Summary:  ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... cluster structures. Moreover, although ab initio investigations for sodium chloride clusters ðNaClÞn have... for ...

  

Source: Wang, Yayu - Department of Physics, Tsinghua University

 

Collection: Physics ; Materials Science

 
7 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

 
8 Automating first-principles phase diagram calculations
 

Summary:  expansion construction MAPS Monte Carlo Simulations Emc2 (MIT Ab-initio Phase Stability Code) (Easy Monte... Carlo Code) Lattice geometry Ab-initio code parameters Ab-initio code Thermodynamic quantities Phase... states Array of processors MAPS Lattice geometry Ab-initio code parameters Alloy theory "Engine" ...

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science

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

Summary:  initio (limited CI) binding energy curves using embedded cluster models of H-Ni(111) (51a,b, 52... AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to ...

  

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

 

Collection: Chemistry ; Materials Science

 
10 Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003
 

Summary:  electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... other reference method (ab initio, for example). This inspection showed that the prediction... -empirical methods with MMFF94, and the best models is the ab ...

  

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

 

Collection: Chemistry

 
11 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

 
12 ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O +
 

Summary:  it goes through the data, one concludes that the ab­initio distances obtained for small water clusters... cluster size, possibly due to many­body effects [11]. Beyond errors ascribed to the ab­initio method... aqueous solutions. With improvement in ab ini­ tio chemistry ...

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
13 1. Phys.: Condens. Malter 7 (1995)577-584. Printed in the UK Structuralpropertiesof siliconclusters: an empirical
 

Summary:  different from the ab initio results [12]. Consequently the experimental results on clusters cannot... ,asfollow. Comparing the bond angle distribution of silicon clusters obtained from SW-potential and ab initio... difficultto explore large ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
14 E#cient global geometry optimization of atomic and molecular clusters
 

Summary:  this approach as a practically viable method for global optimization on ab­initio and DFT potentials [3]. Using... E#cient global geometry optimization of atomic and molecular clusters: method and applications... ­Albrechts­Universit˜at Olshausenstraße 40, 24098 Kiel, Germany Finding global minimum energy structures of ...

  

Source: Neumaier, Arnold - Fakultät für Mathematik, Universität Wien

 

Collection: Mathematics

 
15 Efficient global geometry optimization of atomic and molecular clusters
 

Summary:  this approach as a practically viable method for global optimization on ab-initio and DFT potentials [3]. Using... Efficient global geometry optimization of atomic and molecular clusters: method and applications... -Albrechts-Universit¨at Olshausenstraße 40, 24098 Kiel, Germany Finding global minimum energy structures of ...

  

Source: Neumaier, Arnold - Fakultät für Mathematik, Universität Wien

 

Collection: Mathematics

 
16 Merlin Mheut: calculs ab-initio de partages isotopiques l'quilibre (M. Lazzeri, E. Balan, F. Mauri)
 

Summary:  Merlin Méheut: calculs ab-initio de partages isotopiques à l'équilibre (M. Lazzeri, E. Balan, F... . Mauri) Clusters de calcul + Structure expérimentale ou modélisée * DFT: calcul de l'énergie du système

  

Source: Dessert, Céline - Institut de Physique du Globe de Paris

 

Collection: Geosciences

 
17 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

 
18 A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES
 

Summary:  lengths based upon the variables. Pauling potential curves, semi-empirical PM3 and ab initio HF 6-31G... to the bond type and other structural characteristics. PLS (r>0.9) and ab initio shows to predict/calculate d... . Principal Component Analysis (PCA) and Hierarchical Cluster ...

  

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

 

Collection: Chemistry

 
19 Poster session Retinal protein action
 

Summary:  Waheed A. Adeagbo, Peter Entel (Duisburg) Melting of water clusters from ab initio point of view Heike C... (Duisburg) Ab initio calculations on retinal model chromophores Minoru Sugihara, Volker Buß, Peter Entel... /Cr/Fe trilayers with extended transition metal impurities: An ...

  

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

 

Collection: Physics

 
20 Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics
 

Summary:  in the protonated and hydroxide water clusters using ab initio molecular dynamics, inclusive of nuclear quantum... an important role on the vibrational spectrum of hydroxide water clusters. Our tool includes ab initio... the behavior of the "magic number" 21-water ...

  

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

 

Collection: Chemistry


Page:   2  3  4  5 
Page:   1  2  3  4  5 
 
21 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

Summary:  .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. without using prior sequence data. Here we present... the results of side-by-side evaluations of six of the most widely used ab ...

  

Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University

 

Collection: Environmental Sciences and Ecology

 
22 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

 
23 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio methods... . All ab-initio calculations in this work are carried out with VASP [5­7], using the Projector Augmented

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

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

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

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
25 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 1--5
 

Summary:  are packings of the same clusters as the presently studied 1/1­approximant. With such large unit cells, ab­initio... yet. Based on this proposal, Nozawa and Ishii [8, 9] have computed with ab­initio methods the energies... for large supercells. Ab­initio simulations can therefore not directly be used for ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
26 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 15
 

Summary:  deformed by the inner tetrahedron. The stability of the ideal cluster has been verified also with ab-initio... yet. Based on this proposal, Nozawa and Ishii [8,9] have computed with ab-initio methods the energies... for large supercells. Ab-initio simulations can therefore not directly be used for analysing ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
27 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

 
28 Competing structural and magnetic effects in small iron clusters G. Rollmann, P. Entel *, S. Sahoo
 

Summary:  ,10,15,26] or the GGA [11,21,27]. 3. Conclusions The results of ab initio calculations of TM clusters found... April 2004; accepted 29 September 2004 Abstract We present new results of ab initio total... so far. For n 6 7 our results agree in part with previous ab ...

  

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

 

Collection: Physics

 
29 ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF
 

Summary:  general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
30 NREL Highlights SCIENCE Research reveals active role of cluster symmetries on the
 

Summary:  such as heat capacity. Using ab initio molecular dynamics simulations, scientists at the National Renewable... NREL Highlights SCIENCE Research reveals active role of cluster symmetries on the size... nanoclusters and cluster core symmetries. These simulations reproduced, for the first time, the size

  

Source: Renewal Resource Data Center, National Center for Photovoltaics (NCPV) and managed by

 

Collection: Renewable Energy

 
31 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

 
32 Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth
 

Summary:  to the ab initio results from the cluster. The structure for the infinite surface was solved... , and to determine them ab initio. A still larger cluster would in addition allow us to account for the depen­ dences... initio geometrical ...

  

Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics

 
33 Relationships between bridging oxygen 17 O quadrupolar coupling
 

Summary:  have performed ab initio calculations on the model cluster OH 3Si­O­Si OH 3 with lithium or sodium... surface of this cluster along the Si­O­Si bond angle coordinate. For example, in earlier ab initio work17... ­O­Si angle as shown in Fig. 1 c . For each ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  initio coupled cluster theory calculations, with single, double and noniterative triple excitations CCSD... 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 ...

  

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

 

Collection: Physics ; Chemistry

 
35 Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme
 

Summary:  , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... gezeigt sind. F˜ur diesen Prim˜arkomplex bestehend aus Chromophor und Aminos˜auren sollen ab initio... durchgef˜uhrt worden, wenn auch mit leicht unterschiedlichen Ergebnissen [4--7]. Ab ...

  

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

 

Collection: Physics

 
36 Prof. Dr. P. Entel Theoretische Tieftemperaturphysik Projekt: Molekulardynamik-Simulation mikroskopisch heterogener Systeme
 

Summary:  , wobei Struktur und Dynamik der vorgeschlagenen Systeme mit Hilfe von ab initio und Standard... ¨ur diesen Prim¨arkomplex bestehend aus Chromophor und Aminos¨auren sollen ab initio Molekulardynamik... 292 LYS 296 ASP 83 GLY 90 GLU 113 Abbildung 1: Ausgangskonfiguration f¨ur ab ...

  

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

 

Collection: Physics

 
37 Weighted multibody expansions for computing stable structures of multiatom systems Veera Sundararaghavan* and Nicholas Zabaras
 

Summary:  expansion MBE , N-body potentials or, otherwise, cluster potentials10 con- structed from ab initio... -dimensional configurational space, we try to build a smooth function that maps clusters to ab initio energies, f :Rd R... performance of WMBE when the energies of ...

  

Source: Hui, Chung-Yuen - Department of Theoretical and Applied Mechanics, Cornell University; Zabaras, Nicholas J. - Sibley School of Mechanical and Aerospace Engineering, Cornell University

 

Collection: Engineering ; Materials Science

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

Summary:  on multinode computer clusters. The MFCC method should be particularly suited for ab initio calculation... mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ...

  

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

 

Collection: Chemistry

 
39 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... performed with the two methods for silicon clusters, and with the ab initio method only for carbon clusters... ...

  

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

 

Collection: Materials Science

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

Summary:  Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ...

  

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

 

Collection: Physics ; Chemistry


Page:   1  2  3  4  5 
Page:   1  2  3  4  5 
 
41 16. Photoacidity and Rydberg-type States sfn Unraveling the Molecular Mechanisms of Photoacidity Wolfgang Domcke and
 

Summary:  Wolfgang Domcke and Andrzej L. Sobolewski Science 2003, 302 1693. Ab initio calculations have predicted... Leutwyler* Science 2003, 302, 1736. #12;7-hydroxyquinoline-(NH3)3 clusters show the enol signals... for higher clusters). Qualitatively, this occurs because there is approximately a 200 cm-1 barrier for ...

  

Source: 

 

Collection: Chemistry

 
42 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

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

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

  

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

 

Collection: Materials Science

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

Summary:  clusters up to 5 Au atoms. Thus, it is desirable to perform ab initio quantum chemical calculations... . COMPUTATIONAL APPROACH Ab initio QC calculations performed on clusters were based on density-functional theory... correction BLYP . All ab ...

  

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

 

Collection: Materials Science

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

Summary:  clusters up to 5 Au atoms. Thus, it is desirable to perform ab initio quantum chemical calculations... . COMPUTATIONAL APPROACH Ab initio QC calculations performed on clusters were based on density-functional theory... correction BLYP . All ab ...

  

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

 

Collection: Materials Science

 
46 Relationships between bridging oxygen 17 O quadrupolar
 

Summary:  1999 Abstract We have performed ab initio calculations on the model cluster (OH)3Ge±O±Ge(OH)3 in order... glasses and crystals [11,12]. The extension of ab initio calculations to rep- resentative model clusters... containing germanium allows a comparison with ...

  

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

 

Collection: Chemistry ; Materials Science

 
47 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

 
48 Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials
 

Summary:  ­Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... augmented by bond functions. The ab ...

  

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

 

Collection: Physics ; Chemistry

 
49 W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390
 

Summary:  -based and ab initio methods. The preli- minary version of the server was ranked among the top domain prediction... . These methods can be roughly classified into four categories: template-based methods (6­10), ab initio (template... -free) methods (11­22), the hybrid approach combining template-based and ...

  

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

 

Collection: Computer Technologies and Information Sciences

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

Summary:  . By performing additional ab initio quantum chemistry calculations on model silicate clusters the factors... , Zq: These relationships were revealed through systematic ab initio calculations on model clusters... , obtained using ab ...

  

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

 

Collection: Chemistry ; Materials Science

 
51 SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study
 

Summary:  dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... ' and initio means `first-principles'; thus the term ...

  

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

 

Collection: Chemistry

 
52 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

 
53 Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
 

Summary:  modern estimates, including recent ab initio cal- culations, cluster in the range 5300^6700 K (for a Fig... Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 Abstract It ...

  

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

 
54 Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F.
 

Summary:  Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ...

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry

 
56 Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on
 

Summary:  and temperature with time (fig. 1). The results of 7¤A cluster from ab-initio MD are shown in fig. 2. Obviously... is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
57 A DFT nanostructure calculation Lin-Wang Wang
 

Summary:  initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... processors/times (for one typical project): (1) VASP: 2000 processors, 100 hours for ab initio MD (2) Petot... facilities: no group cluster, INCITE project at ...

  

Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory

 

Collection: Materials Science

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

Summary:  distribution was utilized to propose up- dates in an ab-initio MC study of the dynamics of a cluster containing... 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 ...

  

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

 

Collection: Chemistry

 
59 First Excited and Cationic Ground States of Jet-Cooled 2-AminopyridineArn (n ) 1, 2) Clusters: Energetics and Structures
 

Summary:  by the minimum structural change. Ab initio calculated cluster structures are also reported. I. Introduction... is attributed to in-plane bending mode of the 2AP-NH2 +,Ar2 cluster. The ab initio calculation (MP2 or UMP2... . This ab ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
60 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


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

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

  

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

 

Collection: Chemistry

 
62 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... ab initio methods. b Denotes clustering methods. c Denotes meta methods. d Denotes template... the basis for each category and briefly discuss some ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
63 Use of Text Mining for Protein Structure Prediction and Functional Annotation in Lack of Sequence Homology
 

Summary:  to be developed. Ab-initio structure predic- tion and comparison is a method some of us pursued previously... used ab-initio structure prediction method. Results: We report two results: first, the literature... that uses literature to assist SCOP super-family prediction [2] significantly improves on our original ab-initio

  

Source: Rocha, Luis - School of Informatics, Indiana University

 

Collection: Computer Technologies and Information Sciences

 
64 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

 
65 Presented by Building Nuclei from the Ground Up
 

Summary:  (6-D tensor) weakly bound and unbound nuclei. Coupled-cluster theory: Ab initio in medium mass nuclei... will · Enlarge ab-initio square to mass 100 · Enable initial global DFT calculations with restored symmetries... for nuclei E = H = e-THeT ab...H = 0ij... RH = E*R #12;7 ...

  

Source: Oak Ridge National Laboratory Fossil Energy Program

 

Collection: Fossil Fuels

 
66 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

Summary:  Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., "Ab initio Molecular Dynamics with Quantum... ., "Ab initio molecular dynamics for molecules with variable numbers of electrons", Phys. Rev. Lett., 88... , 213002 (2002). F. Most Recent Invited Talks (2007-2008) 1) SimBioMa workshop on ...

  

Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne

 

Collection: Biology and Medicine ; Chemistry

 
67 Eur. Phys. J. D 16, 3336 (2001) THE EUROPEAN
 

Summary:  studied the atomic structure and the electronic properties of Ban clusters by the ab initio molecular... approximation [7­9]. The struc- tures of clusters are optimized by the ab initio molecular dynamics method... to a close shell which would lead to a high ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
68 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

 
69 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

 
70 Brill Academic Publishers P.O. Box 9000, 2300 PA Leiden,
 

Summary:  University of Duisburg-Essen, Campus Duisburg 47048 Duisburg, Germany Abstract: We report on ab initio... the ground state structures (like simulated annealing) are impracticable for larger cluster sizes on an ab... - son between theory and experiment. Within this contribution, we report on ...

  

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

 

Collection: Physics

 
71 Electron detachment energies in high-symmetry alkali halide solvated-electron anions
 

Summary:  .e., and of the monomers that constitute such clusters. To examine this hy- pothesis, we needed to undertake ab initio... . Detailed numerical ab initio results for twelve species (MX)n M Li,Na; X F,Cl,Br; n 2,3) are used... the model's predicted VDEs and the ab ...

  

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

 

Collection: Chemistry

 
72 Structure and stability of cluster-assembled solid Al12C,,Si...: A first-principles study X. G. Gong*
 

Summary:  functional theory and ab initio molecular dynamics. We find that Al12C Si clusters are condensed by van der... this structure is stable for Al12C solid, we have per- formed a first-principles calculation and ab-initio... than the previous results obtained by other ab ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
73 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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
74 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:  .; An ab initio study of the interaction of water with cluster models of the aluminum terminated (0001... .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab ...

  

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

 

Collection: Chemistry

 
75 Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns
 

Summary:  Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three... Angeles, California, 90089-1661 ReceiVed June 1, 1995X The ab initio/IGLO/NMR method has been successfully... avoiding carbon-carbon connections. Introduction In this paper we demonstrate that the ...

  

Source: Rizzo, Robert C. - Department of Applied Mathematics and Statistics, SUNY at Stony Brook

 

Collection: Chemistry ; Biology and Medicine

 
76 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8
 

Summary:  and Grandinetti [18] used ab initio methods to study a number of clusters with the coordinating cations varied... in importance. For example, Xue and Kanzaki [21] performed ab initio calculations employing clusters expanded... .edu Received 25 April 2003 Published 23 ...

  

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

 

Collection: Chemistry ; Materials Science

 
77 BIOINFORMATICS Vol. 00 no. 00 2005
 

Summary:  to predict ab initio biochemical interactions between metabolites (Breitling et al., 2006). Moreover... software that accompanies Orbitrap and FTICR-MS machines. 2.2 Ab initio network inference A metabolic... information). The ab initio process (Breitling et al., ...

  

Source: Breitling, Rainer - Groningen Bioinformatics Centre, Rijksuniversiteit Groningen

 

Collection: Biology and Medicine ; Biotechnology

 
78 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

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

Summary:  , MNDO, AM1, PM3) and ab initio (about twenty DFT, RHF and B3LYP basis sets). Bond length matrix mxn (m... from crystal structure was optimized using various methods. In general, ab initio bond lengths... similar basis sets of ab initio and also methods of the same ...

  

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

 

Collection: Chemistry

 
80 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


Page:   1  2  3  4  5 
Page:   1  2  3  4  5 
 
81 TOUCHSTONE: A Unified Approach to Protein Structure Jeffrey Skolnick,1* Yang Zhang,1
 

Summary:  that spans the range from homology modeling to ab initio folding to all protein targets in CASP5. Using our... at least weakly threading templates are pooled and incorporated into ab initio folding. Often, TOUCHSTONE... analogous templates. When ab initio folding is ...

  

Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Biology and Medicine ; Biotechnology ; Chemistry

 
82 A Simple Continuum Model for Simulation of Boron Interstitial Clusters based on
 

Summary:  cluster model for BICs derived from a multi-cluster model based on ab-initio calculations performed... . Based on analysis of cluster kinetics and energetics resulting from ab-initio calculations, we are able... 1 A Simple Continuum Model for Simulation of Boron Interstitial ...

  

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

 

Collection: Materials Science

 
83 Octatetraene-Xe van der Waals Clusters Bull. Korean Chem. Soc. 2002, Vol. 23, No. 2 195 Fluorescence Excitation Spectroscopy of Octatetraene-Xe van der Waals Clusters
 

Summary:  of ab initio quantum mechanical calculation. Keywords : Octatetraene, Spectroscopy, Cluster... in ab initio calculation, the OT-Xe cluster has a potential with multiple minima and such a doublet... The average value for the doublet. Figure 4. The ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
84 Accelerated dynamics simulations of interstitial-cluster growth Stefan Birnera,b
 

Summary:  tested against ab initio calculations, particularly for defects in bulk silicon. We model the cluster... activation energy of 0.1 eV. This is consistent with the ab initio and tight-binding predictions that I2 0... ground state is in good agree- ment structurally and energetically with ...

  

Source: Wilkins, John - Department of Physics, Ohio State University

 

Collection: Materials Science ; Physics

 
85 Z .Solid State Nuclear Magnetic Resonance 16 2000 5562 www.elsevier.nlrlocatersolmag
 

Summary:  extend these ab initio calculations and consider model clusters where the coordinating 0926-2040r00r... in silicates and germanates and such clusters have been used in previous investigations employing ab initio w... to those examined in this work. 4. Summary We have ...

  

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

 

Collection: Chemistry ; Materials Science

 
86 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

 
87 50 YEARS OF COUPLED CLUSTER THEORY All talks in room C-520 except July 2 after 2 PM
 

Summary:  -mass nuclei: Ab initio studies using coupled cluster and hybrid approaches 1:00 -2:30 Lunch 5 Dean 2:30 - 3... 50 YEARS OF COUPLED CLUSTER THEORY All talks in room C-520 except July 2 after 2 PM Date Name Time... Davidson 9:45 ­ 10:00 Introduction: Cizek 2 Cizek 10:00 ­ 10:45 Equations for the Components of ...

  

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

 

Collection: Physics

 
88 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

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

Summary:  ; localized covalent bonds in silicon allow the use of small cluster models in the ab initio calculations... from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct ...

  

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

 

Collection: Chemistry ; Materials Science

 
90 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

 
91 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

 
92 A COMPARISON OF DIFFERENT ORTHOGONAL TIGHT-BINDING
 

Summary:  clusters do not agree with the ab initio results. Therefore we have calculated the cohesive energies... - produce ab initio results. The environmental correction is not needed in this orthogonal tight... the ab initio binding energy of Si2 and the ...

  

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

 

Collection: Physics

 
93 Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker*
 

Summary:  Prospects for ab initio Protein Structural Genomics Kim T. Simons, Charlie Strauss and David Baker... of the ROSETTA method for ab initio protein structure prediction. Models were generated for two independently... protein. These results suggest that ab initio ...

  

Source: Baker, David - Center for Nanotechnology and NanoTechnology & Department of Biochemistry, University of Washington at Seattle

 

Collection: Chemistry ; Biotechnology

 
94 Liste de publications 13. "Acetone-water complexes at MRCI level using localized orbitals: n-* and -* electronic
 

Summary:  , 451, 141-146. 12. "Large systems at ab initio multireference level: a cheap treatment thanks... of Na+ complexation, and attachment sites from the dissociation of Na+ -bound heterodimers and ab initio... of uranyl cation-water clusters" CLAVAGUERA-SARRIO C., BRENNER V., HOYAU S., ...

  

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

 

Collection: Physics

 
95 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

 
96 QUASICRYSTALS AND COMPLEX ALLOYS: Informal symposium
 

Summary:  Schopf, Stuttgart Univ. (with Prof. H.R. Trebin, Dr. Peter Brommer), "Analytical potentials fitted to ab-initio... .), "Revisiting ksi-prime Al- Mn-Pd: from cluster substructure to metadislocations" 4:30 conclude #12;

  

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

 

Collection: Physics ; Materials Science

 
97 List of publications L. Hozoi, C. Presura, C. de Graaf, and R. Broer, Phys. Rev. B 67, 035117 (2003),
 

Summary:  ), Electronic structure of -NaV2O5: wave-function based embedded cluster calculations. L. Hozoi, A. H. de Vries... , and R. Broer, Phys. Rev. B 64, 165104 (2001), X-ray spec- troscopy at the Mn K-edge in LaMnO3: an ab... initio study. L. Hozoi, A. H. de Vries, C. de Graaf, P. S. Bagus, and R. Broer, to be submitted, Ni 3s

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
98 Interaction of small boron cluster ions with HF Marianne B. Sowa-Resat,a)
 

Summary:  of cluster size. Considering that the ab initio calculations26 suggest substantial cluster size variations... , that the ab initio-derived H val- ues depend on both the cluster binding energy and the cluster-H atom bond... V ...

  

Source: Anderson, Scott L. - Department of Chemistry, University of Utah

 

Collection: Energy Storage, Conversion and Utilization ; Materials Science ; Chemistry

 
99 An Overview of Protein Structure Prediction: From Homology to Ab Initio
 

Summary:  An Overview of Protein Structure Prediction: From Homology to Ab Initio Final Project For Bioc218... , comparative modeling, threading or fold recognition, and Ab Initio prediction, is described. The accuracy... ) homology modeling, 2) threading or fold recognition, and 3) Ab ...

  

Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
100 Rosetta in CASP4: Progress in Ab Initio Protein Structure Richard Bonneau,1
 

Summary:  with the clustering threshold. RESULTS FOR TARGETS FOLDED WITH THE AB INITIO PROTOCOL Overall summaries of the quality... generated by using Rosetta and no template. Our ab initio predictions, the top five unique cluster centers... Rosetta in CASP4: Progress in ...

  

Source: Baker, David - Center for Nanotechnology and NanoTechnology & Department of Biochemistry, University of Washington at Seattle

 

Collection: Chemistry ; Biotechnology


Page:   1  2  3  4  5