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Sample search results for: ab-initio model calculations

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1 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

Summary:  of calculations can be performed automatically, making it possible to do high-throughput ab initio computation... be overcome for successful high-throughput ab initio calculations, and section 3 will discuss using high... a discussion of some key issues and other ...

  

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

 

Collection: Materials Science

 
2 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: ...

  

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

 

Collection: Biotechnology

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

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

  

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

 

Collection: Engineering

 
4 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  a parametrized reference model to ab initio calculations on representative sets of atomic positions in the solid... calculations on the melt- ing of Cu. The general question of tuning reference models to mimic ab initio ...

  

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

 

Collection: Physics ; Geosciences

 
5 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  a parametrized reference model to ab initio calculations on representative sets of atomic positions in the solid... calculations on the melt- ing of Cu. The general question of tuning reference models to mimic ab initio ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

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

  

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

 

Collection: Physics

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

Summary:  Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum... , and physical models in computable form, with various degrees of complexity and sophistication, are utilized

  

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

 

Collection: Computer Technologies and Information Sciences

 
8 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... techniques and routines used to model molecules that extend beyond simple calculations in the gas phase... presented in Chemistry 3730 (Advanced Physical Chemistry) related to using computers to ...

  

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

 

Collection: Mathematics

 
9 Recent Developments in ab initio Thermodynamics
 

Summary:  in such a model might have been determined by fitting to ab initio calculations, this is not what we mean here... model fitted to ab initio calculations. In the techniques we have out- lined, interaction ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  are made of the computed ab initio energies with those from a force field. The present calculation shows... to attempt brute force ab initio calculations using standard quantum chemistry methods. Standard applications... between a protein and another molecule can be ...

  

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

 

Collection: Chemistry

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

Summary:  initio calculated atomic charges and electron densities for tetrahedral sheet [Si2O5] in phyllosilicates... . 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 ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  /HNC Linelist The calculation of the original ab initio linelist of Harris et al. (2002) took 18 months on a 24... at Teff = 2800 K, with log g = 0 and log(C/O) = 0.02, one is calculated with the ab initio linelist... , is the most accurate and extensive ...

  

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

 

Collection: Physics

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

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... covalent chemical bonds are formed or broken. In such instances, ab initio methods of calculating... the potential energy and forces are more appropriate. Unfor- ...

  

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

 

Collection: Chemistry

 
14 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  curveandthe electrostatic energy curve of the model [cpk]. The ab initio energy curve was calculated at the HF... of the model [cpk]. The ab initio energy curve was calculated at the HF-6-31G* level.The electrostatic energy... ...

  

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

 

Collection: Biotechnology ; Biology and Medicine

 
15 Electronic Excitations in Carbon Nanostructures: Building-Block Approach
 

Summary:  -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives KS ...

  

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

 

Collection: Materials Science

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

Summary:  other reference method (ab initio, for example). This inspection showed that the prediction/calculation... -empirical methods with MMFF94, and the best models is the ab initio. Hence, the practical advantage of multivariate... electrotopological indices), ...

  

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

 

Collection: Chemistry

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

Summary:  feasibility of calculating ab initio free energies of liquids and anharmonic solids hinges on finding... . The ab initio techniques for calculating thermodynamic properties under extreme conditions are expected... 's core from ab ...

  

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

 

Collection: Physics ; Geosciences

 
18 PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
 

Summary:  integration approach.2­7 In this approach, the Gibbs free energies are calculated ab initio for solid... run ab initio total-energy calculations for these snapshots using the VASP package.26,27 We employ... ) from the ab ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  that determine the relevant potential energy surface (PES) fea- tures through ab initio calculations, which... can be determined from either an analytic potential or from ab initio calculations). The main... time scales can be simulated than if the ...

  

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

 

Collection: Chemistry ; Materials Science

 
20 Using a classical potential as an efficient importance function for sampling from an ab initio potential
 

Summary:  4O7 for models I and II along with that calculated from the ab initio simulation. 4860 J. Chem. Phys... . Ab initio methods have been used exten- sively to calculate energies of different configurations... theory DFT for systems of up to 100 ...

  

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

 

Collection: Chemistry


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

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

  

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

 
22 Gilles Zerah Large scale parallel ab initio electronic structure
 

Summary:  Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio calculations based on three levels of parallelization... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
23 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio calculations in science generally. Quantum Mechanics has been... ).2 Of course there is no such thing ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
24 Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS
 

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 ...

  

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

 

Collection: Materials Science

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

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

  

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

 

Collection: Physics

 
26 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... by requiring equality of the Gibbs free energies, which are ...

  

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

 
27 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... for the energetics of iron4 , but the reliability of these models is uncertain. Parameter-free ab ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  dynamics; least-action principle; ab initio calculations; transition pathways; activation energy. 1... density-functional ab initio total- energy calculations into its algorithm. This approach is expected... of energy and forces. Fortunately, these ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
30 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:  and compare the FQ model to ab initio quantum chemical calculations. This is followed by an examination... in a potential model are usually derived either empirically or from ab initio data at various molecular... replaces force fields with ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  are invaluable tools to bridge the gap between ab initio calculations and macro- scopical modeling tools... with those calculated by ab initio sim- #12;10 100 n number of interstitials 0.5 1.0 1.5 2.0 2... clusters. Symbols · and denote ...

  

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

 

Collection: Materials Science ; Physics

 
32 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 ...

  

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

 

Collection: Materials Science

 
33 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

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

Summary:  of atoms, standard full quantum me- chanical or ab initio calculation of protein interaction energy... semiempirical methods for proteins. Ab initio calculations of biological molecules using HF or DFT methods... mechanical or ab ...

  

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

 

Collection: Chemistry

 
35 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

Summary:  ab initio calculations in the CALPHAD environment", led by Ben Burton [7]. Issues discussed... vibrational entropies and melting points from ab initio calculations, and to deal with SRO beyond pair... successfully. Simultaneously, user-friendly computer codes for ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
36 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

Summary:  ; Wasserman et al. 1996) in which ab initio calculations were used to parametrize a tight-binding model... , but with a model potential fitted to our own ab initio calculations. The raw model also fails to ...

  

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

 

Collection: Chemistry ; Geosciences

 
37 List of Figure Captions Figure 1. Comparison of the density of states as a function of energy obtained ab initio to the density of
 

Summary:  obtained ab initio to the density of states for a parabolic approximation to the valence and conduction... ) regimes. The dashed lines corresponds to EF using the ab initio density of states, the solid lines... -empirical model for EG. Figure 5. Comparison of ...

  

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

 

Collection: Materials Science

 
38 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  ; Wasserman et al. 1996) in which ab initio calculations were used to parametrize a tight-binding model... the coexistence method, but with a model potential tted to our own ab initio calculations. The raw ...

  

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

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

Summary:  the state- of-art ab initio calculations were extended to the simple open-shell interactions. Early ab... spectra. II. AB INITIO POTENTIALS A. Details of ab initio calculations The interaction of a ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  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 calculations of spin­orbit coupling matrix elements... . The ab ...

  

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

 

Collection: Physics ; Chemistry


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41 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  calculations 9 . The ab initio °Z .points covered a grid of 1.2, 1.8 A for the SO bond Z .lengths, r and r... in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. ...

  

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

 

Collection: Chemistry

 
42 University of Washington Department of Physics June 6 June 11
 

Summary:  Laboratory 10:00 AM C-421, PAT Ab-Initio Calculation of Confined Neutrons and Implications for Skyrme Models... of Arizona 10:00 AM C-421, PAT Ab Initio Shell Model: With and Without a Core INT Seminar Pieter Maris, Iowa... James Vary, Iowa State University 10:20 AM ...

  

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

 

Collection: Physics

 
43 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

 
44 hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab
 

Summary:  structure calculations can then be performed using ab initio methods [1, 2, 3, 4, 5]. Still, investigating... shear strain, by comparing results obtained for different potentials with ab initio calculations. First... are determined by fitting to a fairly small ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
45 List of publications (status: principal scientist1
 

Summary:  . Vernes Ab­initio calculations of magneto­optical properties for semi­infinite inhomogeneous layered... . A. Vernes, L. Szunyogh, and P. Weinberger Ab­initio calculation of Kerr spectra for semi... . Vorlaufer Ab initio optical properties of ...

  

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

 

Collection: Physics ; Materials Science

 
46 Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary:  function g(r) of l-Fe at T 4300 K and 10 700 kg m 3 . Solid and dashed curves are ab initio and reference-model... a simple model or reference system which closely mimics the behavior of the full ab initio system. We have... on an analysis of mechanisms, rather than ...

  

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

 

Collection: Physics ; Geosciences

 
47 Knowledge discovery using data mined from Nuclear Magnetic
 

Summary:  text and/or ab initio to provide corresponding structure for input spectra... Model Calculation NMR... cyberinfrastructure · Method ­ Solid State ab initio calculations ­ Nuclear Magnetic Resonance (NMR) ­ Support Vector... intensive work ...

  

Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research

 

Collection: Computer Technologies and Information Sciences

 
48 Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
 

Summary:  validity of these models is supported by our ab initio calculations11 on hcp Fe. How- ever... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... of the calculated melting properties ...

  

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

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

Summary:  states.7­9 The underlying ab initio calculations did not, however, pro- vide a proper picture of the van... and Jaquet.13 Ab initio CISD calculations with various basis sets have been performed for the ArO complex.5... provided an impressive agreement with available ...

  

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

 

Collection: Physics ; Chemistry

 
50 A HCN and HNC Linelist for Astronomy.
 

Summary:  point for calculating an extensive ab initio HCN/HNC rotational-vibrational line list and hence a new... atmospheres with Teff < 3000K. See fig.1. Jørgensen et al (1985) [1] performed ab initio calculations... was calculated by Bowman et al ...

  

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

 

Collection: Physics

 
51 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... initio "de novo" CM "free modeling" ab initio #12;4 20 4 0512 2005 ab ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

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

Summary:  Composition and temperature of the Earth's core constrained by combining ab initio calculations... reasons: ¢rst, because it is a convenient quantity to obtain by ab initio calculations [6]; second... ICB pressure. However, we have shown recently that the fully ...

  

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

 
53 Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of serinediamide
 

Summary:  Ab Initio Conformational Space Study of Model Compounds of O- Glycosides of serinediamide G. I... coupled with molecular mechanics (MM2*). These rotamers were further optimized with an ab initio level... galactose, - and -mannose, glucose, and L- threonine were ...

  

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

 

Collection: Materials Science ; Chemistry

 
54 The Reaction Path in Chemistry: Current Approaches and Perspectives
 

Summary:  concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen... . Some contributions reveal the progress ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics

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

Summary:  .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like reduced complexity models, scoring functions... initio prediction. ...

  

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

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

 
56 Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
 

Summary:  for interpolating between ab initio calculations. The model parameters are determined with a least-squares fit... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
57 letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com
 

Summary:  .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X ...

  

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

 

Collection: Materials Science ; Geosciences

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

Summary:  to the bond type and other structural characteristics. PLS (r>0.9) and ab initio shows to predict/calculate d... lengths based upon the variables. Pauling potential curves, semi-empirical PM3 and ab initio HF 6-31G... as source of high-quality experimental bond lengths d. Bond ...

  

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

 

Collection: Chemistry

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

Summary:  elements in a tractable way. More technical details on our ab initio calculations can be found in Refs. 5... or periodic systems. Therefore, our ab initio calculations on magnetic CoRh nanoparticles were limited... and is supported by the excellent agreement obtained ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
60 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

Summary:  determined from experiments. Over- all, semiempirical calculations are far faster than ab initio calculations... PESs must be generated. It con- sists in calculating the ab initio energy of each conforma- tion... of each system. Each energy ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences


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61 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  such that for r = 2:0 š A OE(r) = 1:95 eV. The phonons calculated from this model are compared with the ab initio... and temperatures relevant to the Earth's core. The ab initio calculations are based on density­functional theory... in the ...

  

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

 

Collection: Physics ; Geosciences

 
62 Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
 

Summary:  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 initio calculation26­28 could... , we choose two peptide­ water interaction systems to perform ...

  

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

 

Collection: Chemistry

 
63 Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson
 

Summary:  Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S... -diagonal hyperfine ampli- tude Mhf , we perform an ab initio relativistic many-body calculation of Mhf . We find... present calculations we employ the ...

  

Source: Johnson, Walter R. - Department of Physics, University of Notre Dame

 

Collection: Physics

 
64 JULY/AUGUST 2003 31 C O M P U T A T I O N A L
 

Summary:  have to consider yet more parameters in our model. Clearly, an advantage of ab initio based methods... , which are in turn parameter- ized from electronic structure calculations and ab initio dynamics... . The second is the ab ...

  

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

 

Collection: Chemistry

 
65 Nanoscience on High Performance Computers: From Methods to Codes to Applications
 

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 ...

  

Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group

 

Collection: Computer Technologies and Information Sciences

 
66 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

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

Summary:  potential models and advanced ab initio calculations. Even with the interionic pair potential models, it can... by the shell model [4] and Lintuluoto's ab initio calculations [15], but the linear ring ...

  

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

 

Collection: Physics ; Materials Science

 
68 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  as ab initio method ­ p.3/8 #12;Intron Model 1 exon exon intron bases intron bases intron base 1 d d 1... ) with a geometrical tail. AUGUSTUS as ab initio method ­ p.4/8 #12;Intron Model AUGUSTUS as ab initio method ­ ...

  

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

 

Collection: Biotechnology

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

Summary:  shell model. V. CONCLUSION We conducted ab initio calculations on quasicubic clus­ ters of 64 atoms... invented a different technical use of the shell model as a tool in performing ab initio calculations, which... Surface ...

  

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

 

Collection: Physics

 
70 Poster session Retinal protein action
 

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

  

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

 

Collection: Physics

 
71 Towards a lower mantle reference temperature and composition Frederic Deschamps*, Jeannot Trampert
 

Summary:  initio calculations of density and bulk modulus for Mg-perovskite. Furthermore, ab initio... temperature and composition. To correctly predict ab initio calculations for the shear modulus of Mg... modelling and use directly ...

  

Source: Deschamps, Frédéric - Institut für Geophysik, Eidgenössische Technische Hochschule Zürich (ETHZ); Utrecht, Universiteit - Faculty of Geosciences, Seismology Group

 

Collection: Geosciences

 
72 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  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... cannot work there. Time-averaged atom density maps calculated with ...

  

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

 

Collection: Physics

 
73 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:  .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... .; King, F. W.; An ab initio calculation of the cyclopropylcarbinyl radical. J. Mol. Structure, 1976, 35... -6501. 27. Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; ...

  

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

 

Collection: Chemistry

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

Summary:  to ensure that the appropriate (ideally obtained from experiments or ab initio calculations) and equa... varies as a function of pressure, using pressure-volume data obtained from ab initio calculations on hcp... AND EOS4 These ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
75 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 064207 (6pp) doi:10.1088/0953-8984/20/6/064207
 

Summary:  to be introduced into such model calculations, which can only be checked by full ab initio calculations. Here we... ). 2.2. Full ab initio calculations Although the model calculations ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  initio calculation of chemical potentials in solid and liquid solutions, and hence the ab initio... the key to calculating ab initio chemical potentials of liquids and anharmonic solids, but here it is used... , and the ability to ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

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

Summary:  . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... with the C15 and Cb structures, respectively. According to ab initio calculations, the Cu2Mg-C15 structure... , the stability of the ...

  

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

 
78 Curriculum Vitae Elisa Liberatore
 

Summary:  -25 September 2005 CECAM Wokshop: Ab initio simulation methods beyond Density Func- tional Theory. @ CECAM, Lyon... and from ab initio simulations. The determination of the physical properties of hydrogen under extreme... interesting transitions occur is not accessible through experiments. The ...

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group

 

Collection: Physics

 
79 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

 
80 Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332)
 

Summary:  with ab initio calculations and by a model based on linear elasticity. We have shown... energetics using ab initio DFT.19,20,21,22 In these calculations, the focus was primarily on obtaining... using the procedure reported in Ref. 25. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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

Summary:  . Keywords: ab initio, diffusion, five-frequency model, interstitial, radiation-induced segregation PACS... Theory and models of radiation effects; 31.15.E- Density-functional theory 1. INTRODUCTION Ab initio... ,2]. In this paper ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
82 Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function
 

Summary:  distortion constants. 3. The ab initio calculations The ab initio energies, gradients, and Hessians were... the water molecule...". The actual ab initio calculations were performed at nine geometries. The resulting 9... ,O.Na+ ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  , namely one must calculate the free energy differences between the model and the ab initio system for both... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... remained unresolved. Such ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

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

Summary:  from our model is 5.41 eV, compared to 5.47 eV from ab initio calculations, 7.90 eV from the SW... .84 Å), as given by our model and by SW, Tersoff, TB, and ab initio calculations. Configuration b... to ...

  

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

 

Collection: Materials Science ; Mathematics ; Physics

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

Summary:  . However, since ab-initio calculations are computationally intensive, in many cases good sampling... (ab-initio) calculation of the energy of a hydrogen-bonded system is necessary. Since the classical... for the calculation of an ab-initio step. It is demonstrated ...

  

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

 

Collection: Chemistry

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

Summary:  . In the simulation we use both the classical and ab-initio MD methods. With classical MD, we calculate the (10, 10... the results of Tersoft-Brenner many body potential. Quantitatively, however, the ab-initio calculation... is not accessible in any experiments. The sophisticated Copyright by Science in China ...

  

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

 

Collection: Materials Science ; Physics

 
87 Stepan Sklenak Department of Theoretical Chemistry
 

Summary:  , conformations and ab initio calculations of 4-Azidobut-1-ine", J. Mol. Struct., 1995, 349, 149. 11. Stepan... Spectra, Conformations and Ab Initio Calculation of Aminomethylene, Propandinitrile and its N... spectra, conformations and ab ...

  

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

 

Collection: Chemistry

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

Summary:  . Calculations were performed within the AFLOW framework with ab initio calculations of the energies given... and partial occupation of sites. Thus, although a stable phase is pre- dicted by ab initio calculations... structures respectively. ...

  

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

 

Collection: Materials Science

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

Summary:  al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... into equation 2 above yields: DF ¼ 1 0 dlhU ­ U0il ...

  

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

 
90 hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface
 

Summary:  lattice parameter optimized for bulk calculations with the chosen potentials (either clas- sical or ab-initio... ) in good agree- ment with ab initio calculations [11]. We performed tests varying the stoichiometry... in ab initio ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
91 Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules
 

Summary:  potentials with the ab initio potentials demonstrates that the Coulomb potential is an appropriate model... of the numerical calculation of the Keldysh adiabaticity parameter using zero-range, Coulomb, and ab initio... were calculated using ...

  

Source: Levis, Robert J. - Department of Chemistry, Temple University

 

Collection: Chemistry

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

Summary:  Abstract We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18000 cm-1... , beyond the fun- damental bands ab initio intensity calculations have been performed only... of calculating a fully ab ...

  

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

 

Collection: Physics

 
93 VOLUME 87, NUMBER 27 P H Y S I C A L R E V I E W L E T T E R S 31 DECEMBER 2001 Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations
 

Summary:  calculate the equation of state of dense deuterium with two ab initio simulation techniques, path integral... of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... simulations. In this paper, we compare the Mostovych et al. [9] DS ...

  

Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign

 

Collection: Physics ; Materials Science

 
94 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... ­9 have shown that ab initio quantum chemical calculations can be a powerful tool for researchers trying... and the wavefunction for the ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  developed an ab initio based method for the calculation of NMR chemical shifts based upon the individual... structures are employed as input for the IGLO calculations.2 They found that ab initio optimized geometries... to the ab ...

  

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

 

Collection: Chemistry ; Biology and Medicine

 
96 Rate constant for OH,,2 ... reaction
 

Summary:  , we report additional ab initio calculations extending to an O­O dis- tance of 20.0a0. To assess... section Sec. IV concludes. II. THEORY The ab initio calculations were performed using the in- ternally... was spline fitted to 18 000 ab ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
97 26 July 1996 ELMVIER Chemical Physics Letters 257 (1996) 224-228
 

Summary:  , but on a substituted disordered form of PA!). We report here ab initio calculations up through N = 49 (C,,H ,& and show... . (a) Polarizability of polyacetylene chains from ab initio calculations (PS-GVB/NL~). The filled... squares am from the current ...

  

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

 

Collection: Materials Science

 
98 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

 
99 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

 
100 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... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab Initio­Continuum Coupling A more... to accurate ...

  

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

 

Collection: Chemistry ; Materials Science


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