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Sample search results for: ab initio thermodynamics

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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:  ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ...

  

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

 

Collection: Materials Science

 
2 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... to calculate charge distributions, spectroscopic properties and thermodynamic properties, as well as how

  

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

 

Collection: Mathematics

 
3 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... equilibrium properties should be computable by ab initio meth- ods. To obtain thermodynamic functions, all... the key ideas that are making this possible and to ...

  

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

 

Collection: Physics ; Geosciences

 
4 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:  . The ab initio techniques for calculating thermodynamic properties under extreme conditions are expected... . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With 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:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

Summary:  mimic the ab initio energies; and the technique of `thermodynamic integration', used to determine free... -substitutional system by starting from the ab initio free energy FAI Fe of pure Fe and using thermodynamic integration... be ...

  

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

 
8 Automating first-principles phase diagram calculations
 

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

  

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

 

Collection: Materials Science

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

Summary:  and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... presently afforded within CALPHAD. Hence, in a second part, ...

  

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

 

Collection: Materials Science

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

Summary:  from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ...

  

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

 
11 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:  to addressing size effects, we have performed a number of ab initio simulations at the same thermodynamic state... IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab ...

  

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

 

Collection: Physics ; Geosciences

 
12 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  in the direct ab initio calculation of thermodynamic free energies [2--4], there is now great scope... Fe. B. Components of the free energy Our ab initio calculations of thermodynamic properties are based... calculations. B. From harmonic ab ...

  

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

 

Collection: Physics ; Geosciences

 
13 DWIGHT LOOK COLLEGE OF ENGINEERING Research Areas
 

Summary:  Computational Chemical Engineering · Ab Initio Calculations · Atomistic Modeling · Density Functional Theory... · Materials Modeling · Nanotechnology · Reaction Mechanisms and Rates · Thermodynamic Property Prediction... Thermodynamics · Structure Processing · Thermodynamics · ...

  

Source: Texas A&M University, Texas Transportation Institute; Tomberlin, Jeff - Department of Entomology, Texas A&M University

 

Collection: Biology and Medicine ; Engineering ; Environmental Sciences and Ecology

 
14 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  -temperature coexistence pressure of the a and e phases8,10 . Extensive ab initio thermodynamics calcu- lations12... that extension of our ab initio techniques will lead to progress here. Ab initio thermodynamic integration ...

  

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

 
15 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  are then employed to treat these models, and in some ab initio work thermodynamic integration is used to obtain... , with thermodynamic inte- gration to calculate the difference between the ab initio and reference free energies... 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

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

Summary:  - lations of thermodynamic functions can make an important contribution. We show here how ab initio... conditions: Liquid-state thermodynamics and high-pres- sure melting curve from ab initio calculations, Phys... Composition and temperature of the Earth's core ...

  

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

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

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

  

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

 

Collection: Physics ; Materials Science

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

Summary:  PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the ab ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional theory (DFT) based ab initio modeling is used to explore the stability and work function of Bax... be calculated easily using ab initio calculations and fitting ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
20 Short Course Mineral Physics: Modeling from the Atomic to the Global Scale
 

Summary:  : Electronic structure and ab initio theory Day 5 1st hour: Building a terrestrial planet Practicals Day 1... hands on experience with cutting edge codes in mantle thermodynamical modeling and quantum mechanical... : Mineralogy and crystal chemistry Day 2 1st hour: Introduction to thermodynamics Physical ...

  

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

 

Collection: Geosciences


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

Summary:  solid­solid phase equilibria10­13 using this approach. For liq- uids, ab initio thermodynamics first... then develop the ab initio techniques themselves. We shall explain how thermodynamic integration can be used... the thermodynamic quantities ...

  

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

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

Summary:  range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... to extended {311} defects is derived from the ab ...

  

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

 

Collection: Materials Science ; Physics

 
23 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ...

  

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

 

Collection: Chemistry ; Geosciences

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

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

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  there are in obtaining accurate predictions of Tm from ab initio studies. 7. The thermodynamic properties of hcp Fe... .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we ...

  

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

 
27 Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1
 

Summary:  and Madden23 used the orbital-free OF variant of ab initio molecular dynamics and thermodynamic integration... To calculate the full ab initio free energy of the liquid, Fliq , we used thermodynamic integration, starting... Ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Physics

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

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

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

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

Summary:  . J. Recent developments in ab-initio thermodynamics. Int. J. Quant. Chem. 77; 871±879 (2000). 19... .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. ...

  

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

 

Collection: Materials Science ; Geosciences

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

Summary:  describe how we calculate the thermodynamic quantities X s and X l using ab initio techniques. A more... al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  determined,20 but a rough ab initio evaluation of the prototype produces a thermodynamic minimum. An ab... Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. ...

  

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

 
32 The Faculty of Mathematical and Natural Sciences I of Humboldt University Berlin invites applications for a
 

Summary:  equilibrium. Ab-initio approaches are especially relevant - in particular within density functional theory... of the atomic-scale and electronic structure of above mentioned systems, especially beyond thermodynamic

  

Source: Peters, Achim - Institut für Physik, Humboldt-Universität zu Berlin

 

Collection: Physics

 
33 Seminar Lecture at Northern Illinois University Engineering Building -EB Event Room 354
 

Summary:  , nanoconjugates, nanoparticles), phase transitions, ab initio methods, density functional and molecular dynamics... simulations, statistical mechanics, thermodynamics. Dr. Mansoori has developed and has been teaching two

  

Source: Kostic, Milivoje M. - Department of Mechanical Engineering, Northern Illinois University

 

Collection: Engineering

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

Summary:  65211 The hydration of the parent carbodiimide has been studied with higher level ab initio methods... . Thermodynamic and kinetic parameters have been determined at various levels of Gaussian theory (G1, G2, G2MP2, G

  

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

 

Collection: Chemistry

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

Summary:  of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... is a thermodynamic minimum. Al-Mg system Comparison of low temperature phases Composition Experimental Ab initio... are not ...

  

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

 

Collection: Materials Science

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

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

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

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

  

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

 

Collection: Physics ; Chemistry

 
38 Gilles Zerah Large scale parallel ab initio electronic structure
 

Summary:  Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ...

  

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

 

Collection: Mathematics

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

Summary:  : Bcc iron Earth's core Phase stability Ab initio calculations Tetragonal strain a b s t r a c... ab initio free energy calculations at core pressures and temperatures performed on bcc iron... the effect of temperature is included using ab initio molecular dynam- ics ...

  

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

 

Collection: Physics ; Geosciences

 
40 Rustam Z. Khaliullin University of Zrich
 

Summary:  using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ab initio ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences


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

Summary:  to obtain these diffusion coefficients uses ab initio methods to calculate migration rates and thermodynamic... : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

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

Summary:  -state thermodynamics and high pressure melting curve from ab initio calculations. Phys. Rev. B 65, 165118 (2002). 25... to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
44 JOURNAL DE PHYSIQUE EoZZoque C8, suppZ6ment au no 8, Tome 41, aoiit 1980, page C8-139 WHY DO METALLIC GLASSES FORM ? *
 

Summary:  basis. An ab-initio pseudo- potential method is used to calculate the interatomic forces in transition... to derive the principle features of the phase diagram from our ab-initio calcula- tions and to explain... be bypassed. Wether or not a glass forms at a jiven cooling rate depends on thermodynamic conditions

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
45 Thermodynamics of hexagonal-close-packed iron under Earth's core conditions D. Alfe`,1,2
 

Summary:  With recent progress in the direct ab initio calculation of thermodynamic free energies,2­4 there is now great... on liquid Fe. B. Components of the free energy Our ab initio calculations of thermodynamic properties... and anharmonic parts of the ...

  

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

 
46 images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives
 

Summary:  Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ...

  

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

 

Collection: Materials Science

 
47 Lattice Dynamics of MgO at High Pressure: Theory and Experiment Subrata Ghose,1
 

Summary:  calculations gives us confidence that ab initio predictions of thermodynamic properties of MgO at high pressure... phonon branches are in remarkable agreement with ab initio lattice dynamics results. The derived... are ab initio quan- tum ...

  

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

 

Collection: Materials Science ; Physics

 
48 Geology 789N: Recent Advances in Geology Mineral Physics University of Maryland, Spring 2007
 

Summary:  Equations of state Finite strain Mie-Grüneisen equation of state Shock waves Ab initio methods High pressure... models Thermal and dynamical models Mineral properties required for these models Thermodynamics review... to thermodynamics and equation of state Vibrational properties Linear chain model Debye ...

  

Source: Campbell, Andrew - Department of Geology, University of Maryland at College Park

 

Collection: Geosciences

 
49 Stepan Sklenak Department of Theoretical Chemistry
 

Summary:  , 1994, 48, 135. 9. Stepan Sklenak, Stanislav Biskupic, Anton Gatial: "Ab initio Study of 4-Azidobutine... , conformations and ab initio calculations of 4-Azidobut-1-ine", J. Mol. Struct., 1995, 349, 149. 11. Stepan... Biskupic, Anton Gatial: "Ab initio study of ...

  

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

 

Collection: Chemistry

 
50 Iron at Earth's core conditions from first principles calculations Dario Alf`e
 

Summary:  be calculated using thermodynamic integration, which if the model potential is not too different fro the ab-initio... , Gillan MJ (2003) The particle-in-cell model for ab initio thermodynamics: implications for the elastic... London, Gower Street, London, WC1E 6BT, U.K June 4, 2010 ...

  

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

 

Collection: Physics ; Geosciences

 
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... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ...

  

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

 

Collection: Chemistry ; Biotechnology

 
52 This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
 

Summary:  's personal copy Ab initio calculations on the free energy and high P­T elasticity of face-centred-cubic iron... 22 January 2008 Editor: R.D. van der Hilst Available online 16 February 2008 Abstract Ab initio... of iron; ab initio calculations; free energy; ...

  

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

 

Collection: Chemistry ; Geosciences ; Physics

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

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

  

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

 

Collection: Materials Science ; Mathematics ; Physics

 
54 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... to be an inconsistency between ab initio and ...

  

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

 

Collection: Geosciences

 
55 Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry
 

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 ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

 
56 3Reviews in Mineralogy & Geochemistry Vol. 71 pp. XXX-XXX, 2009
 

Summary:  be calculated in the framework of the QHA; in the "Ab Initio Phonons" section, we describe the DFPT approach... Properties from Ab Initio Quasi-Harmonic Phonons 3 C T k T V B D ( ) ( )= 1 12 5 3 4 3 where... by extensive numeric experience. Ab InItIo PHononS ...

  

Source: Giannozzi, Paolo - Dipartimento di Fisica, Università degli Studi di Udine

 

Collection: Physics

 
57 Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations
 

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 ...

  

Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT)

 

Collection: Computer Technologies and Information Sciences

 
58 Protein Structure Analysis Iosif Vaisman
 

Summary:  Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ...

  

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

 

Collection: Biotechnology

 
59 Physics of the Earth and Planetary Interiors 152 (2005) 6777 The axial ratio of hcp iron at the conditions of the
 

Summary:  's core con- ditions: liquid-state thermodynamics and high-pressure melting curve from ab initio... .M.S., Alf`e, D., Gillan, M.J., 2003. The particle-in-cell model for ab initio thermodynamics: implications... form 1 June 2005; accepted 3 June 2005 Abstract We present ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ...

  

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

 

Collection: Biotechnology ; Computer Technologies and Information Sciences


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61 ATAT -A software toolkit for modeling coupled
 

Summary:  .out str.out force.out force.out force.out force.out lat.in vasp.wrap maps -d run ab initio code fitsvsl -d... fitsvsl -f run ab initio code slsprings.out strnames.in eci.out clusters.out gs.out maps.log Perturbations... ;Example of input files Simple lattice input file Simple ab ...

  

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

 

Collection: Materials Science

 
62 The melting curve of iron from quantum mechanics calculations D. Alfe`a,b,*, G.D. Pricea
 

Summary:  thermodynamic integration. We used as reference system a linear combi- nation of the ab initio harmonic... of states of the h.c.p. phase up to pressures of ,150 GPa [32]. With ab initio molecular dynamics, DFT... The problem of mimicking the fluctuations of 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

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

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

  

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

 

Collection: Engineering

 
64 FIRST-PRINCIPLES MODELING OF PHASE EQUILIBRIA
 

Summary:  of such methods, based upon the application of thermodynamic integration methods within the framework of ab initio... measurements of thermodynamic properties. In such cases, ab initio methods have found applications... to structures containing fewer than 1000 atoms, ...

  

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

 

Collection: Materials Science

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

Summary:  such as heat capacity. Using ab initio molecular dynamics simulations, scientists at the National Renewable... , it is a challenge to obtain a structural interpretation at the atomic level from measured thermodynamic quanti- ties

  

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

 

Collection: Renewable Energy

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

Summary:  the results of high level ab initio molecular orbital study conducted at the MP2(full) level of theory... in the deaminated adenine cation is very weak. The cyclic cation undergoes a ring opening that is thermodynamically

  

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

 

Collection: Chemistry

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

Summary:  the adeninediazonium ion, 2, and its product of dediazoniation, 3. In the course of our ab initio studies of DNA base... deaminations,2 we have found that 3 is kinetically and thermodynamically unstable with respect

  

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

 

Collection: Chemistry

 
68 1. Although it will not be possible to search the complete conformational space of a large protein (> 100a.a.) using simulation techniques for the foreseeable future,
 

Summary:  improvements in the computational speed, force fields and algorithm design over recent years means that the ab... initio prediction of protein folding is probable within the next decade. 2. Given that the volume... that the direct comparison of kinetic data on peptide folding should along with structural and thermodynamic data

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

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

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

  

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

 

Collection: Physics ; Materials Science

 
70 roteins are the workhorses of life. These polymers, comprised of 20 natu-
 

Summary:  prediction: homology modeling, threading, and ab initio folding. In homology modeling,6 the query sequence... structure must already exist. With ab initio fold- ing, we attempt to fold a protein from a random... threading algorithm for protein structure prediction that can also be applied to ...

  

Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Chemistry ; Biology and Medicine

 
71 Physics of the Earth and Planetary Interiors 178 (2010) 27 Contents lists available at ScienceDirect
 

Summary:  Direct Physics of the Earth and Planetary Interiors journal homepage: www.elsevier.com/locate/pepi Ab initio... dynamics Ab initio calculations Crystal structure a b s t r a c t The Earth's solid inner core consists... to be considered. In a previous ab initio study ...

  

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

 

Collection: Chemistry ; Geosciences ; Physics

 
72 Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA
 

Summary:  Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA S... -3 Ab initio thermodynamics of solid Mg J. Chem. Phys. 125, 194507 2006 Downloaded 17 Nov 2006 to 128... .5 Å3 GGA and V=20.5 Å3 LDA . 194507-5 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

 
73 INTRODUCTION Knowing about the nature of the Earth's core lies at the heart
 

Summary:  : Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations. Phys. Rev., B65... ., The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth... introduce the essential ...

  

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

 

Collection: Materials Science ; Geosciences

 
74 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
 

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 ...

  

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

 

Collection: Physics ; Materials Science

 
75 May 19, 2011 CURRICULUM VITAE
 

Summary:  -548. 20. Oganov A.R., Price G.D. (2005). Ab initio thermodynamics of MgSiO3 perovskite at high pressures... 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 ...

  

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

 

Collection: Materials Science ; Physics

 
76 September 2, 2010 CURRICULUM VITAE
 

Summary:  .W., Winkler B. #12;5 (2010). Thermodynamics of mixing in MgSiO3-Al2O3 perovskite and ilmenite from ab initio... Publishers, Dordrecht. 1. Oganov A.R., Brodholt J.P., Price G.D. (2002). Ab initio theory of thermoelasticity... using ab initio ...

  

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

 

Collection: Materials Science ; Physics

 
77 Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2
 

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 ...

  

Source: Wilson, Mark R. - Department of Chemistry, University of Durham

 

Collection: Chemistry

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

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

  

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

 

Collection: Chemistry ; Biology and Medicine

 
79 Nitrosative Guanine Deamination: A Quantum Mechanical Study of the Carbodiimide -Cyanoamine Tautomerization in the Pyrimidine Ring-
 

Summary:  , although the diazonium ions of DNA bases have never been isolated or observed experimentally. Our recent ab... initio studies of DNA base deaminations have revealed that the guaninediazonium ion is kinetically... and thermodynamically unstable with respect to dediazoniation leading to the formation of pyrimidine ring opened

  

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

 

Collection: Chemistry

 
80 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method ­ p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ...

  

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

 

Collection: Biotechnology


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

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

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
82 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

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

  

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

 

Collection: Materials Science

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

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

  

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

 

Collection: Physics

 
84 Ab initio study of the phase separation of argon in molten iron at high pressures
 

Summary:  Ab initio study of the phase separation of argon in molten iron at high pressures S. Ostanin,1 D... the lower melting temperatures of Fe obtained from DAC experiments compared to those obtained from ab initio... : Ostanin, D., S. Alfe`, D. Dobson, L. Vocadlo, J. P. Brodholt, and G. D. Price (2006), ...

  

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

 
85 Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
 

Summary:  frequently examined thermodynamic properties in an ab initio calculation are equilibrium atomic volume (V0... total en- ergies are calculated using the ab initio plane wave pseudopotential method within... was calculated using the phonon densities of states derived by means of the ...

  

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

 

Collection: Materials Science

 
86 Mg2SiO4 liquid under high pressure from molecular dynamics Omar Adjaoud a
 

Summary:  : electronic structure (ab-initio) computations(Vocadlo et al., 2000; Belonoshko et al., 2005; Stixrude... simulations (Gale et al., 1992; Matsui, 1994; Guillot and Sator, 2007a,b; Lacks et al., 2007). Ab-initio... requirements, however, pose severe limitations on the maximum simulation cell size and run duration: ...

  

Source: Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth

 

Collection: Geosciences

 
87 Provided for non-commercial research and educational use. Not for reproduction, distribution or commercial use.
 

Summary:  copy 2.13 Theory and Practice ­ The Ab Initio Treatment of High-Pressure and -Temperature Mineral... of materials using ab initio-based techniques, with the description limited to minerals under the relatively... high pressure and temperature ab initio calculations ...

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
89 Microstructural Evolutions Structural Materials
 

Summary:  Ab-initio, PFM FEM Database, Knowledge base Thermodynamic DB Diffusion coefficient DB Properties DB... Database Ab-initio MD,MC PFM FEM Empirical ThermodynamicsDB Diffusion Coeffi. DB Microstructure DB... on Thermodynamics and Phase Transformation Theory Computer Simulation(Topics) grain ...

  

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

 

Collection: Materials Science

 
90 Physica B 378380 (2006) 898899 KOs2O6: Superconducting rattler
 

Summary:  anharmonic and broad potential well. We use ab initio energies and forces to derive the Hamiltonian... ° . Using ab initio energies and forces [8] we have constructed an effective Hamiltonian for K dynamics... . Pe and Po are polynomial radial functions obtained by fitting the ab ...

  

Source: Pickett, Warren - Department of Physics, University of California, Davis

 

Collection: Physics

 
91 Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential Dian Jiao, Christopher King, Alan Grossfield, Thomas A. Darden, and Pengyu Ren*,
 

Summary:  . The parameters in this model have been determined from an ab initio quantum mechanical calculation of dimer... may provide the basis for ion selection. Ab initio molecular dynamic simulations of ion solvation have... been reported.8-10 However, most of the ab initio ...

  

Source: 

 

Collection: Chemistry ; Biology and Medicine

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

Summary:  -state thermodynamics and high pressure melting curve from ab initio calculations. Phys. Rev. B 65, 165118 (2002). 25... to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... by ab initio ...

  

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

 

Collection: Physics ; Geosciences

 
93 Please cite this article in press as: Vocadlo, L., et al., The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain. Phys. Earth Planet. Interiors (2008), doi:10.1016/j.pepi.2008.07.032
 

Summary:  conditions: liquid-state thermodynamics and high pressure melting curve from ab initio calculations. Phys... form 19 June 2008 Accepted 18 July 2008 Keywords: Bcc iron Earth's core Phase stability Ab initio... , therefore, we present the results of high precision ab ...

  

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

 

Collection: Chemistry ; Geosciences

 
94 Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model
 

Summary:  Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... .22 kcal/mol from their ab initio values, and conformational ...

  

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

 

Collection: Physics ; Chemistry

 
95 All-Atom Ab Initio Folding of a Diverse Set of Proteins
 

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 ...

  

Source: Skolnick, Jeff - Center for the Study of Systems Biology, Georgia Institute of Technology

 

Collection: Chemistry ; Biology and Medicine

 
96 ORIGINAL PAPER Thermophysical properties of the abc polymorphs of Mg2SiO4
 

Summary:  ). In this paper, we report part of our attempt in the realm of ab initio quantum mechanical calculations... 1979a, b), and coupled with the ab initio calculated vibrational frequencies of the remaining 3n-3... modes. Therefore, our procedure is not fully ab initio ...

  

Source: Ganguly, Jibamitra - Department of Geosciences, University of Arizona

 

Collection: Geosciences

 
97 Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods
 

Summary:  Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... to the value 0.805 quoted for nearly three decades in the ...

  

Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University

 

Collection: Physics

 
98 Ab initio theory of phase transitions and thermoelasticity of minerals
 

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

  

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

 

Collection: Materials Science ; Physics

 
99 Computer Coupling of Phase Diagrams and Thermochemistry 29 (2005) 163211 www.elsevier.com/locate/calphad
 

Summary:  .elsevier.com/locate/calphad Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys... research and development. We report the results of ab initio LDA/GGA computations for the following systems... Ti, RhY, RhZr, RuTi, RuTc, RuY, RuZr, TcTi, TcY, TcZr, TiZr, ...

  

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

 

Collection: Materials Science

 
100 Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2
 

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 ...

  

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

 

Collection: Physics ; Materials Science


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