| Sample search results for: ab initio design |
| 1 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: screening and a prerequisite for rational materials design with computational methods. Ab initio methods... initio technology. High-throughput ab initio screening has an enormous potential to impact design... ) 296301 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 2 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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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 ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 3 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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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 ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 4 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 5 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 6 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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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 ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 7 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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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 ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 8 | Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 1113 November 2009) | ||
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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 ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 9 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
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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 |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 10 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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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 ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 11 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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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 ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 12 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
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Summary: -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations Introduction... #12;Ab-Initio Calculations ab initio calculations (DFT, RPA) ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 13 | 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064 | ||
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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 ... |
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Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University |
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Collection: Environmental Sciences and Ecology |
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| 14 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio... to be acces sible experimentally. A new set of 23 703 ab initio energies was computed, for HeH 2 geometries... HeH 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 15 | Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka) | ||
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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'' ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 16 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 17 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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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 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 18 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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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 ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 19 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
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Summary: . The resulting set of ab initio potentials is designated below by UCCSD T /VQZ 332 UCCSD T /VQZ/ECP 332 for Xe... Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 20 | ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois | ||
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Summary: and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential... and materials design. Extensive knowledge of parallel computing applied to molecular dynamics in gas phase |
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Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 21 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
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Summary: mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... molecule interaction energies by using fully quantum ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 22 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
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Summary: coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 23 | Protein Structure Analysis Iosif Vaisman | ||
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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 ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 24 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
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Summary: Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 25 | W354W356 Nucleic Acids Research, 2007, Vol. 35, Web Server issue doi:10.1093/nar/gkm390 | ||
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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 ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 26 | A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES | ||
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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... . Design Autom. News 8 (1993) 31 - 37. 4 T. M. Krygowski, R. ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 27 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
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Summary: the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab initio method, which is derived from the Born-Oppenheimer approximation, is pre- cise... to be evaluated and is suited for large systems. It is faster than the ... |
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Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
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Collection: Computer Technologies and Information Sciences |
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| 28 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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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 ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 29 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
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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 ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 30 | PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys | ||
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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 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University |
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Collection: Materials Science |
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| 31 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 32 | Nanoscience on High Performance Computers: From Methods to Codes to Applications | ||
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Summary: , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass method Challenge for computational nanoscience. Ab initio... elements and reliability New methodology and ... |
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Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group |
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Collection: Computer Technologies and Information Sciences |
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| 33 | Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b | ||
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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 ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 34 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
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Summary: Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... ) q ) -C (CJC )-1 Cv (9) q ) -J-1 v q ) -C (CJC )-1 Cv (10) Parameterization from ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University |
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Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics |
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| 35 | COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application | ||
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Summary: /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... force ab initio calcula- tions using ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 36 | 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. | ||
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Summary: .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 37 | AUGUSTUS as ab initio method Mario Stanke | ||
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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 ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 38 | Thermodynamics of hexagonalclosepacked iron under Earth's core conditions | ||
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Summary: of hexagonalclosepacked iron are calcu lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ab initio calculations are based on densityfunctional theory... .10.+h 62.50.+p I. INTRODUCTION Abinitio techniques based ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 39 | Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function | ||
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Summary: Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 40 | Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert | ||
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Summary: designed to fit all recently available ab initio data. This makes results largely modelling... initio calculations of density and bulk modulus for Mg-perovskite. Furthermore, ab initio... temperature and composition. To correctly predict ab ... |
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Source: Deschamps, Frédéric - Institut für Geophysik, Eidgenössische Technische Hochschule Zürich (ETHZ); Utrecht, Universiteit - Faculty of Geosciences, Seismology Group |
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Collection: Geosciences |
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| 41 | Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder | ||
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Summary: in materials science and a key early step in computational materials design. Ab initio simulation methods... Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder... Calculations, or DMQC) that applies data mining techniques to existing ab ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 42 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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Summary: mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... to give an ab initio approach to ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 43 | This journal is c The Royal Society of Chemistry 2011 Mol. BioSyst. Cite this: DOI: 10.1039/c1mb05207a | ||
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Summary: homologues for the target protein. PreDisorder14 is an ab initio protein disorder predictor designed by our... into four different categories: (1) ab initio, or sequence only, (2) clustering, (3) template based and (4... the basis for each category and briefly discuss some ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 44 | Relationships between bridging oxygen 17 O quadrupolar coupling | ||
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Summary: have performed ab initio calculations on the model cluster OH 3SiOSi OH 3 with lithium or sodium... 9 have shown that ab initio quantum chemical calculations can be a powerful tool for researchers trying... to connect measured 17 O NMR parameters to structural features. Indeed, the Tossell group's ... |
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Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University |
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Collection: Chemistry ; Materials Science |
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| 45 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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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 ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 46 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
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Summary: is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to compute ab initio, using only the charge... of the approach on materials and chemical engineering. Several ab ... |
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Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 47 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 48 | An Overview of Protein Structure Prediction: From Homology to Ab Initio | ||
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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 ... |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 49 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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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 ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 50 | Halide adsorption on single-crystal silver substrates: dynamic | ||
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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 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 51 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
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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 |
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Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
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Collection: Computer Technologies and Information Sciences |
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| 52 | University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM | ||
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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 |
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Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 53 | BIOINFORMATICS Vol. 00 no. 00 2005 | ||
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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., ... |
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Source: Breitling, Rainer - Groningen Bioinformatics Centre, Rijksuniversiteit Groningen |
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Collection: Biology and Medicine ; Biotechnology |
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| 54 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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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 ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 55 | Towards a Unified Framework for Interatomic Potential Development | ||
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Summary: Roadmap Single element parameters Other parameters Ab initio values Scripts for assessing properties #12... with ab initio/experimental values. He in Octahedral Site #12;February 27-March 3, 2011 San Diego... : Uncertainty Analysis 1000 optimal Fe potentials were generated using a +/- 2% uncertainty in ... |
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Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS) |
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Collection: Engineering |
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| 56 | London Centre for Nanotechnology University College London | ||
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Summary: this by developing and applying ab initio path integral techniques for the rigorous treatment of quantum nuclear... . This will mainly involve the development and application of ab initio path integral molecular dynamics techniques... . Main duties & responsibilities · To develop and employ molecular ... |
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Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
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Collection: Chemistry |
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| 57 | 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 | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 58 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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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 ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 59 | E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler | ||
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Summary: E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz G... and energies in a set of suitably chosen reference configurations. These reference data are calculated with abinitio... matching; quasicrystal; e#ective potential; molecular dynamics; ab initio 1 Introduction Large |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 60 | Effective potentials for quasicrystals from ab-initio data Peter Brommer | ||
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Summary: Effective potentials for quasicrystals from ab-initio data Peter Brommer and Franz G¨ahler Institut... and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio... matching; quasicrystal; effective potential; molecular dynamics; ab initio 1 ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 61 | Ab Initio Insights on the Shapes of Platinum Nanocatalysts | ||
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Summary: Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab initio analysis,11,12 the observed variety of Pt nanoshapes... common shapes as well as the tetrahexahedron crys- tals are not addressed by ab ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 62 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
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Summary: for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab initio level.3034 While these previous quantum mechanical studies... multiple adsorbates, require large scale simulations beyond the limitations of purely ... |
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Source: Batista, Victor S.- Department of Chemistry, Yale University |
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Collection: Chemistry |
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| 63 | DANIELE CHERMISI Tutor: Prof. Paolo Postorino | ||
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Summary: lacking · Optical spectroscopy and diamond anvil cell (DAC) · Ab-initio technique applied to high pressure... of the charge trasfer precurring the IMT. #12;DANIELE CHERMISI Iodio liquido: ab-initio molecular dynamics... of temperature and pressure ·ab-initio molecular dynamics on liquid iodine @ CASPUR in collaboration with L |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group |
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Collection: Physics |
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| 64 | 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels | ||
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Summary: challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio computational method that is based... for electrokinetic flow dynamics including ab-initio descriptions of ionic fluid-surface interactions |
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Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign |
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Collection: Engineering |
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| 65 | Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2 | ||
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Summary: or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... between the ab initio energies and the fitted energies to below 0.0019 eV2 . III. COMPUTATIONAL METHOD A... . Ab initio calculations Structural and ... |
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Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
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Collection: Chemistry |
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| 66 | Seminar Lecture at Northern Illinois University Engineering Building -EB Event Room 354 | ||
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Summary: , nanoconjugates, nanoparticles), phase transitions, ab initio methods, density functional and molecular dynamics... prospects. Then he will report on his research on design of nanoparticles, nanoclusters, nanoconjugates... based study of disease diagnostic methods and therapeutic agents, nanobiostructures ... |
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Source: Kostic, Milivoje M. - Department of Mechanical Engineering, Northern Illinois University |
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Collection: Engineering |
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| 67 | Ab Initio Prediction of the Three-Dimensional Structure of a De Novo Designed Protein: A Double-Blind Case Study | ||
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Summary: Ab Initio Prediction of the Three-Dimensional Structure of a De Novo Designed Protein: A Double... University, Princeton, New Jersey ABSTRACT Ab initio structure prediction and de novo protein design are two... . In this article, we present the ab ... |
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Source: Hecht, Michael H. - Departments of Chemistry & Molecular Biology, Princeton University |
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Collection: Chemistry ; Biotechnology |
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| 68 | Enginnering Computation Validation Connection Designing ab initio calculations | ||
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Summary: Enginnering Computation Validation Connection Designing ab initio calculations Francesco Sottile... Computation Ab initio The term ab initio indicates that the calculation is from first principles... Connection Computation Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 69 | Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky | ||
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Summary: Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R... Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an ab initio density, functional approach is applied to study... - plication of an ab initio approach can provide ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 70 | Computer Coupling of Phase Diagrams and Thermochemistry 29 (2005) 163211 www.elsevier.com/locate/calphad | ||
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Summary: .elsevier.com/locate/calphad Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys... research and development. We report the results of ab initio LDA/GGA computations for the following systems... Ti, RhY, RhZr, RuTi, RuTc, RuY, RuZr, TcTi, TcY, TcZr, TiZr, ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 71 | Curriculum Vitae of Michele Cascella, Ph.D. Present Address | ||
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Summary: :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... position in "ab-initio molecular and materials modelling") · September 2006: First informal CMM QM |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 72 | Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2 | ||
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Summary: Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio density functional approach the structural and phase stabilities, enthalpies... dependent free energies, and point defect properties have been derived from ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 73 | Physics of the Earth and Planetary Interiors 152 (2005) 6777 The axial ratio of hcp iron at the conditions of the | ||
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Summary: form 1 June 2005; accepted 3 June 2005 Abstract We present ab initio calculations of the high... from ab initio molecular dynamics simulations of hcp iron at the conditions of the inner core. We find... Keywords: Ab initio; Anisotropy; Core; Elasticity 1. ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Gannarelli, Ché - Department of Physics and Astronomy, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 74 | REGULAR ARTICLE Quantitative vibronic coupling calculations | ||
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Summary: ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... a faithful repre- sentation of the ab initio surface near the final state structures. The latter is better... are nearly coin- cident (through terms quadratic in displacement) with high- level ... |
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Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 75 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,, | ||
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Summary: surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab initio interaction energies and geometries of complexes... demonstrate that use of ab initio structural and ... |
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Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University |
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Collection: Chemistry ; Computer Technologies and Information Sciences |
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| 76 | Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler Institut f... to #12; Potfit: e#ective potentials from abinitio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with abinitio cohesive energies and stresses [5, 6 |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 77 | Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: effective potentials from ab-initio data Peter Brommer and Franz G¨ahler Institut f... to #12;Potfit: effective potentials from ab-initio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with ab-initio cohesive energies and stresses [5, 6 |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 78 | Qualitative Orbital Picture and Semi-Empirical Methods F Some of the material contained in the early parts of this Appendix appears, in | ||
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Summary: -called ab initio methods. Rather, either #12;experimental data or results of ab initio calculations are used... as in the manner experimental data or ab initio computational results are used to specify V. If experimental data... 's electronic correlations) to ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 79 | Project: In silico Modelling of Drug-Membrane Interactions: Predicting Non Specific Binding The Chemical Biology (http://www.chemicalbiology.ac.uk/) Doctoral Training Centre is inviting | ||
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Summary: and phospholipid bilayers using a variety of ab initio and classical computational methods. Using these platforms... the efficient design and selection of drugs acting at target proteins and improve our understanding of harmful |
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Source: Rosso, Lula - Department of Chemistry, Imperial College, London |
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Collection: Chemistry ; Biology and Medicine |
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| 80 | Presented by Building Nuclei from the Ground Up | ||
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Summary: will · Enlarge ab-initio square to mass 100 · Enable initial global DFT calculations with restored symmetries... (6-D tensor) weakly bound and unbound nuclei. Coupled-cluster theory: Ab initio in medium mass nuclei... for nuclei E = H = e-THeT ab...H = 0ij... RH = E*R #12;7 Dean_NCCT_SC07 ... |
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Source: Oak Ridge National Laboratory Fossil Energy Program |
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Collection: Fossil Fuels |
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| 81 | Ionization Energies of Linear and Cyclic Polysilanes. Application of the Green's Function Method Coupled | ||
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Summary: ' theorem. Furthermore, the OVGF(AM1) results are of comparable quality to those of OVA and EPT ab initio... in the interpretation. A large number of theoretical methods and tech- niques, semiempirical as well as ab initio... of ab initio techniques with Green's ... |
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Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology |
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Collection: Chemistry |
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| 82 | TOUCHSTONE: A Unified Approach to Protein Structure Jeffrey Skolnick,1* Yang Zhang,1 | ||
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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 ... |
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Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Biology and Medicine ; Biotechnology ; Chemistry |
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| 83 | Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering, and Structure | ||
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Summary: Ab Initio Protein Structure Prediction via a Combination of Threading, Lattice Folding, Clustering... and new fold categories. For a few targets (T0110 is probably the best example), the ab initio method... proteins, ab initio protein structure assembly becomes ... |
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Source: Kihara, Daisuke - Department of Biological Sciences, Purdue University; Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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Collection: Biology and Medicine ; Biotechnology ; Chemistry |
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| 84 | High Pressure Research Vol. 26, No. 3, September 2006, 185191 | ||
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Summary: the previous experimental studies and with recent ab initio calculations. Keywords: Copper; Melting temperature... ) of Boehler et al. [4], whereas the higher trend includes the ab initio calculations of Alfè et al. [7... than iron. An agreement between the experimental and ab ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 85 | Ab initio Protein Structure Prediction Using Pathway Models Xin Yuan, Yu Shao, and Christopher Bystroff | ||
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Summary: 1 1 Ab initio Protein Structure Prediction Using Pathway Models Xin Yuan, Yu Shao, and Christopher... Bystroff Department of Biology, Rensselaer Polytechnic Institute, Troy, NY12180 Abstract Ab initio... /propagation-based rules. The new method was used for ab initio ... |
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Source: Bystroff, Chris - Department of Biology, Rensselaer Polytechnic Institute |
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Collection: Biotechnology ; Biology and Medicine |
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| 86 | Accuracy of Side-Chain Prediction Upon Near-Native Protein Backbones Generated by Ab Initio | ||
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Summary: Accuracy of Side-Chain Prediction Upon Near-Native Protein Backbones Generated by Ab Initio Folding... The ab initio folding problem can be divided into two sequential tasks of approximately equal... backbones on side-chain prediction for folds generated ab initio, ... |
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Source: California at Davis, University of - Computer Science Department, Computer Science Theory Laboratory; Huang, Enoch S. - Bioinformatics Program, Boston University; Levitt, Michael - Department of Structural Biology, Stanford University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
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Collection: Biology and Medicine ; Biotechnology ; Computer Technologies and Information Sciences |
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| 87 | Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio | ||
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Summary: .; Thorsteinsson, T.; Werner, H.-J. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J... Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio Potential Energy... CO(X 1g + ) + H(2S) reaction has been investigated by ... |
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|
Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 88 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
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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 |
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|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 89 | INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 14 (2006) 721731 doi:10.1088/0965-0393/14/4/013 | ||
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Summary: electron that reproduces ab initio electronic structure calculations. This approach offers the possibility... that accurately reproduces the `true' valence densities, obtained from ab initio calculations, in the regions... the ab initio density of the ground-state ... |
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Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Physics ; Materials Science |
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| 90 | Predicting Crystal Structures with Data Mining of Quantum Calculations Stefano Curtarolo,1 | ||
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Summary: . In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated... : 10.1103/PhysRevLett.91.135503 PACS numbers: 61.50.Ah, 61.66.Dk, 61.68.+n Ab initio methods, which... ab initio approaches is that they do not make ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 91 | Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane | ||
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Summary: Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations... using B3LYP and MP2 ab initio methods, employing a range of commonly used basis sets... -workers performed ab initio electronic structure calculations on DME [22] and ... |
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|
Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
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Collection: Chemistry |
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| 92 | May 19, 2011 CURRICULUM VITAE | ||
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Summary: Publishers, Dordrecht. 1. Oganov A.R., Brodholt J.P., Price G.D. (2002). Ab initio theory of thermoelasticity... ., Lyakhov A.O. (2011). Denser than diamond:ab initio search for superdense carbon allotropes. Phys. Rev. B... and ilmenite from ab initio calculations. ... |
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Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook |
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Collection: Materials Science ; Physics |
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| 93 | version of 11 March 1994 RRRaaammmaaannn QQQBBBrrraaannnccchhh LLLiiinnneee SSShhhaaapppeeesss | ||
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Summary: the modifications made to the ab initio fit were not designed specifically to reproduce the Le RoyHutson potential... branch Raman line shift cross sections. More recently, an ab initio intermolecular potential for this system... quality ab ... |
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|
Source: Goddard Institute for Space Studies (NASA) |
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Collection: Environmental Sciences and Ecology ; Geosciences |
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| 94 | Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers | ||
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Summary: Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers YE MEI,1 EMILIA L. WU,2 K. L. HAN... , and dipole moment are compared with those from the standard full system ab initio calculations. The result... in practical ab initio calculation of proteins. Our ... |
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|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 95 | Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation | ||
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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 |
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|
Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles |
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Collection: Materials Science |
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| 96 | Elastic and magnetic effects on the infrared phonon spectra of MnF2 R. Schleck, Y. Nahas, and R. P. S. M. Lobo | ||
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Summary: . We show that the phonon spectrum undergoes a clear renormalization at TN . The ab-initio calculation... systematically been attributed to the magnetic frustration present in these compounds, a vision supported by ab-initio... as well as ab-initio calculations.19 Similar responses, in particular renormal- ization of the phonon |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 97 | All-Atom Ab Initio Folding of a Diverse Set of Proteins | ||
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Summary: Structure Article All-Atom Ab Initio Folding of a Diverse Set of Proteins Jae Shick Yang,1 William... problems in bio- physics. Here, we show successful all-atom ab initio folding of a representative diverse... a few crucial energetic terms. INTRODUCTION Ab initio ... |
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|
Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology |
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|
Collection: Chemistry ; Biology and Medicine |
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| 98 | DWIGHT LOOK COLLEGE OF ENGINEERING Research Areas | ||
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Summary: Computational Chemical Engineering · Ab Initio Calculations · Atomistic Modeling · Density Functional Theory... Design Software · Inherently Safer Design and Technology · LNG Design and Safety · Metrics for Safety... Culture and Climate · Vapor Dispersion Modeling Process Systems ... |
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|
Source: Texas A&M University, Texas Transportation Institute; Tomberlin, Jeff - Department of Entomology, Texas A&M University |
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Collection: Biology and Medicine ; Engineering ; Environmental Sciences and Ecology |
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| 99 | Recent Developments in ab initio Thermodynamics | ||
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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 ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 100 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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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 ... |
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|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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|
Collection: Chemistry |
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