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Sample search results for: ab initio molecular-dynamics

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1 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... -Lung Tsai, "Molecular ...

  

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

 

Collection: Engineering

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

Summary:  , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum... Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio

  

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

 

Collection: Computer Technologies and Information Sciences

 
3 Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-ion Batteries from ab initio Molecular Dynamics
 

Summary:  -ion Batteries from ab initio Molecular Dynamics P. Ganesh,1 De-en Jiang,2 and P. R... , and fast charging. To- date, almost all molecular-dynamics simulations of these fluids... accurate quantum ...

  

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

 

Collection: Materials Science

 
4 Principles of Computational Chemistry Dr. Stacey Wetmore
 

Summary:  and properties of molecules. The theory behind techniques based on ab initio and density functional theory... will be covered in depth. Techniques based on classical mechanics (molecular mechanics, molecular dynamics

  

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

 

Collection: Mathematics

 
5 "Probing the Molecular and Chemical Properties of Acids at Water Surfaces"
 

Summary:  . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular... dynamics calculations. We find that nitric acid orients and bonds to a water surface in a way

  

Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon

 

Collection: Chemistry

 
6 PHD POSITION AVAILABLE IN COMPUTATIONAL CHEMISTRY on First principle Molecular Dynamics Simulations of Chemical Reactions
 

Summary:  in Lausanne, Switzerland. Projects involve the development and the application of ab initio molecular dynamics... PHD POSITION AVAILABLE IN COMPUTATIONAL CHEMISTRY on First principle Molecular Dynamics Simulations

  

Source: 

 

Collection: Computer Technologies and Information Sciences

 
7 Weiwei Mou HW1 CSCI653 About myself
 

Summary:  in Material Science. My research project is the ab initio molecular dynamics (MD), which requires a large... improvements on existing codes. · HPCS application: o The problem: The ab initio molecular ...

  

Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS)

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
8 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:  unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , 11169- 11186 (1996). 7. Alfe, D. Ab-initio molecular dynamics, a simple algorithm for charge... . Parameter-free ab ...

  

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

 

Collection: Physics ; Geosciences

 
9 AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES
 

Summary:  AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES M. SUGIHARA1 , H. MEYER2 , P... , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... simulation package (VASP) is a package for performing ...

  

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

 

Collection: Physics

 
10 Poster session Retinal protein action
 

Summary:  (Duisburg) Excited state molecular dynamics of retinal model chromophores Marko Schreiber, Volker Buß... (Duisburg) Ab initio calculations on retinal model chromophores Minoru Sugihara, Volker Buß, Peter Entel... , Kai Kadau, Peter Entel (Duisburg) Molecular-dynamics study of the local ...

  

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

 

Collection: Physics

 
11 Improved Density Functionals for Water University of Minnesota
 

Summary:  nature of water has prompted great interest in using simulation techniques, such as molecular dynamics... to highly accurate ab initio data for a set of 28 water dimers and 8 water trimers, in order to assess

  

Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota

 

Collection: Chemistry

 
12 ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois
 

Summary:  and materials design. Extensive knowledge of parallel computing applied to molecular dynamics in gas phase... and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential

  

Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
13 Zentrum fr Rechnergesttzte Forschungsmethoden in den
 

Summary:  .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... physics/chemistry, electronic structure methods and/or molecular dynamics are desirable, but not required... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;

  

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

 

Collection: Mathematics

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

Summary:  approach is to perform a direct ab initio molecular-dynamics simulation for the coexisting solid and liquid... profile in ab initio molecular-dynamics simulation of the coexisting solid and liquid W for time = 20 ps... temperature is within 7% of the experimental ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  be completely avoided by direct ab initio molecular dynamics simulations on coexisting solid and liquid; however... Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  be completely avoided by direct ab initio molecular dynamics simulations on coexisting solid and liquid; however... Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
17 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels
 

Summary:  challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... hinges on the synthesis of ion-selective nano-channels. Molecular Dynamics (MD) and Quantum Molecular... -scale continuum, as Figure 2 demonstrates. QMD is ...

  

Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collection: Engineering

 
18 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... in ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
19 London Centre for Nanotechnology University College London
 

Summary:  . This will mainly involve the development and application of ab initio path integral molecular dynamics techniques... . Main duties & responsibilities · To develop and employ molecular dynamics, ab initio ...

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collection: Chemistry

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

Summary:  of OH groups in kaolinite and dickite. Ab initio molecular dynamics study, American Mineralogist, 86... at 700K. Ab initio molecular dynamics simulation of hexane and hexene, J. Catal., 205 (2002) 147-156. 45... in zeolites. ...

  

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

 

Collection: Physics ; Materials Science


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

Summary:  carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... ADMP a reliable alter- native in performing ab initio molecular dynam- ics of chemically reactive... , 2001, pp. ...

  

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

 

Collection: Chemistry

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

Summary:  . If no more than four atoms Copyright by Science in China Press 2004 #12;Ab-initio molecular dynamics... dependent on Copyright by Science in China Press 2004 #12;Ab-initio molecular dynamics simulation on nano... disappears at 1.1 GPa. Copyright by Science in China ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  . Furthm˜uller, Structure and dynamics of dye molecules. An ab initio molecular­dynamics study, submitted... to Surf. Rev. Lett. (1998). [4] A. Bifone, H. J. M. de Groot, and F. Buda, Ab initio molecular dynamics... ˜ugel, and P. Entel, ...

  

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

 

Collection: Physics

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

Summary:  . Furthm¨uller, Structure and dynamics of dye molecules. An ab initio molecular-dynamics study, submitted... to Surf. Rev. Lett. (1998). [4] A. Bifone, H. J. M. de Groot, and F. Buda, Ab initio molecular dynamics... . Buß, Interconversion ...

  

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

 

Collection: Physics

 
25 hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations of threshold
 

Summary:  hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations... : threshold displacement energies, ab initio molecular dynamics, silicon carbide 1 #12;Particle irradiation... with ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
26 Recent Developments in ab initio Thermodynamics
 

Summary:  /pseudopotential/plane-wave method, first formulated by Car and Parrinello [21] as a way of performing ab initio molecular dynamics... , and performing the in- tegral numerically. The evaluation of U - U0 is done by ab initio molecular ...

  

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

 

Collection: Physics ; Geosciences

 
27 VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces
 

Summary:  results. This approach will open the way to the ab initio molecular dynamics description of reactions... the application of ab initio molecular dynamics to systems which are currently not accessible by first... the results of ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
28 Curriculum Vitae of Michele Cascella, Ph.D. Present Address
 

Summary:  and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations"; J. Phys. Chem. B, 111... :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. ...

  

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

 

Collection: Biology and Medicine ; Chemistry

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

Summary:  molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... to perform ab initio molecular dynamics that us discussed in a set of papers.10-14 Our ...

  

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

 

Collection: Chemistry

 
30 Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry
 

Summary:  Publications 1) Tapavicza E., Tavernelli I., Rothlisberger U., "Ab initio Molecular Dynamics with Quantum... ., "Ab initio molecular dynamics for molecules with variable numbers of electrons", Phys. Rev. Lett., 88... inito ...

  

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

 

Collection: Biology and Medicine ; Chemistry

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

Summary:  from ab initio molecular dynamics simulations of hcp iron at the conditions of the inner core. We find... of phononfrequenciesisstraightforwardandrelativelyin- expensive, but ab initio molecular dynamics demands much larger ...

  

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

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

Summary:  complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... with the molecular dynamics method of Car and Parinello [8] as ...

  

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

 

Collection: Physics ; Materials Science

 
33 i#######i#### #########i#
 

Summary:  SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP--08--21E ###I# #12; ###: 538.971; 539.21; 544.272 PACS... # ########### ####### #### ### ########### i### # ########### ###. Solute ions at the ice basal surface: Ab initio molecular ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

 
34 i i 'i i WWW--i i http://www.icmp.lviv.ua/
 

Summary:  ' & $ % T.Bryk, I.Klevets SOLUTE IONS AT THE ICE BASAL SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP­08... Cl- i - i i i . Solute ions at the ice basal surface: Ab initio molecular dynam- ics study... ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

 
35 Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
 

Summary:  by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals Stephen Hocker... - tigated by molecular dynamics simulations. Results ...

  

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

 

Collection: Physics

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

Summary:  New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ...

  

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

 

Collection: Chemistry

 
37 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  , including transition metals, reliance on parametrized models is now unnecessary. With ab initio molecular-dynamics... data and other experiments. Recently, we reported ab initio molecular dynamics simulations14... , O. & Car, R. ...

  

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

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

Summary:  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 potential energy function fit to ab... ...

  

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

 

Collection: Chemistry ; Materials Science

 
39 Chemical theory and computation ighlighting this issue of PNAS
 

Summary:  by molecular dynamics. In this scheme, called ab initio molecular dynamics, the forces are computed, the system... and use of powerful computational tools such as molecular dynamics and Monte Carlo sampling to predict... - ...

  

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

 

Collection: Physics ; Chemistry

 
40 Lawrence Livermore National Laboratory Proposal to Participate in the Carbon and
 

Summary:  : Ab initio molecular dynamics simulation of hydrogen storage in carbon nanostructures Proposed... of hydrogen storage in carbon nanostructures. Our approach will be to use ab initio molecular dynamics based... ) Determine the ...

  

Source: DOE Office of Energy Efficiency and Renewable Energy, Hydrogen, Fuel Cells and Infrastructure Technologies Program

 

Collection: Energy Storage, Conversion and Utilization ; Renewable Energy


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41 Free Energy & Kinetics from Molecular Dynamics Objective: To give a presentation of about 60 minutes at the end of the week covering the key aspects of how to get kinetic
 

Summary:  Free Energy & Kinetics from Molecular Dynamics 14.6.10 Objective: To give a presentation of about... molecular dynamics experiements. Simulating biological systems is a field on the rise and driven by two... of tracing their individual actions. Molecular Dynamics ...

  

Source: Goldschmidt, Christina - Department of Statistics, University of Warwick

 

Collection: Mathematics

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

Summary:  PerSPACE Centre. References Alfe, D. 1999 Ab initio molecular dynamics, a simple algorithm for charge... . B., Ahuja, R. & Johansson, B. 2000 Quasi- ab initio molecular dynamic study of Fe melting. Phys. Rev... The ...

  

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

 

Collection: Chemistry ; Geosciences

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

Summary:  that are accessible in practice. Abbreviations used in this figure: AIMD, ab initio molecular dynamics; DFT, density... - tive, ab initio molecular dynamics (AIMD) can be used only for studying short-time- scale phenomena (e... ...

  

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

 

Collection: Chemistry ; Materials Science

 
44 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... machine at the UCL HiPerSPACE Centre. References Alfµe, D. 1999 Ab initio molecular dynamics, a simple... of the Earth's ...

  

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

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

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

  

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

 

Collection: Chemistry ; Materials Science

 
46 Top Downloaded Articles in 2010
 

Summary:  of active site mutations in haemoglobin I from Lucina pectinata: a molecular dynamic study E. Ramirez, A... , 2008, pages 715-725 Molecular dynamics simulation of water confined in a nanopore of amorphous silica Q... structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional ...

  

Source: Grant, James D.E. - Fakultät für Mathematik, Universität Wien

 

Collection: Mathematics

 
47 Protein Simulations in Confined Environments Murat Cetinkaya1
 

Summary:  -8 In this paper, we combined coarse-grained molecular dynamics simulations with ab initio calculations to study... initio molecular dynamics package, the graphs in Figure 3 are obtained. It is clear... , Pennsylvania State University, University ...

  

Source: Demirel, Melik C. - Department of Engineering Science and Mechanics, Pennsylvania State University

 

Collection: Materials Science

 
48 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... molecular dynamics methods, and useful insights have been obtained thereby, applications of ab initio... ...

  

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

 

Collection: Physics ; Chemistry

 
49 DANIELE CHERMISI Tutor: Prof. Paolo Postorino
 

Summary:  of the charge trasfer precurring the IMT. #12;DANIELE CHERMISI Iodio liquido: ab-initio molecular dynamics... of temperature and pressure ·ab-initio molecular dynamics on liquid iodine @ CASPUR in collaboration with L... lacking · Optical spectroscopy and diamond ...

  

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

 

Collection: Physics

 
50 Mechanical engineering Department Seminar
 

Summary:  -functional-theory based ab initio, classical molecular dynamics, and kinetic Monte Carlo simulations), which are aug

  

Source: Cleveland, Robin - Department of Aerospace and Mechanical Engineering, Boston University

 

Collection: Engineering

 
51 Mechanical engineering Department Seminar
 

Summary:  are based on primarily atom- istic simulations (density-functional-theory based ab initio, classical... molecular dynamics, and kinetic Monte Carlo simulations), which are augmented by in-house experiments

  

Source: Cleveland, Robin - Department of Aerospace and Mechanical Engineering, Boston University

 

Collection: Engineering

 
52 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

  

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

 

Collection: Engineering

 
53 Project: In silico Modelling of Drug-Membrane Interactions: Predicting Non Specific Binding The Chemical Biology (http://www.chemicalbiology.ac.uk/) Doctoral Training Centre is inviting
 

Summary:  and phospholipid bilayers using a variety of ab initio and classical computational methods. Using these platforms... an interest in molecular dynamics simulation and quantum mechanical computation. This position will involve

  

Source: Rosso, Lula - Department of Chemistry, Imperial College, London

 

Collection: Chemistry ; Biology and Medicine

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

Summary:  -root-mean-square displacement (rmsd) of 0.45 °A, and our direct ab initio molecular- dynamics calculations confirm this value... , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed ...

  

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

 
55 Recursive Protein Structure Jianlin Cheng, PhD
 

Summary:  ;Template-Free (Ab Initio) Modeling Dill & Chan, 1997 Protein Structure Space Native Structure #12;Template... -Free Modeling Methods: molecular dynamics, fragment assembly, distance / contact-based modeling MWLKKFGINLLIGQSV... Structure Template-based modeling (GDT-TS = 0.34) Template-based + ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
56 Principles of Modern Molecular Simulation Methods
 

Summary:  coveredTopics covered AbAb initio and electronic structure calculations (brief)initio and electronic... (structures)minimization (structures) ·· molecular dynamics (thermo & kinetics)molecular dynamics (thermo... & kinetics)·· ...

  

Source: Shell, M. Scott - Department of Chemical Engineering, University of California at Santa Barbara

 

Collection: Materials Science ; Engineering

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

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ...

  

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

 

Collection: Chemistry

 
58 JOURNALDE PHYSIQUEIV ColloqueC4, suppl6ment au Journal de Physique III,Volume 5, mai 1995
 

Summary:  , Sevenoaks, Kent; U.K. ABSTRACT In this paper an overviewof Molecular Dynamics simulationsof chemically... reacting systems is described. In particular,molecular dynamics simulationsof shock initiationin a model... energeticmaterial are reported. The use of MolecularDynamics to model ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
59 letters to nature 934 NATURE |VOL 411 |21 JUNE 2001 |www.nature.com
 

Summary:  ®nite-temperature ab initio molecular dynamics simulations2,3 of the elastic properties of MgSiO3... ,000 km, and possibly over 2,000 K at the core±mantle boundary. Ab initio molecular dynamics, pioneered... constants (that ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
60 E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler
 

Summary:  matching; quasicrystal; e#ective potential; molecular dynamics; ab initio 1 Introduction Large... E#ective potentials for quasicrystals from ab­initio data Peter Brommer # and Franz G... and energies in a set of suitably chosen reference configurations. These reference data are ...

  

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

 

Collection: Physics


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61 Effective potentials for quasicrystals from ab-initio data Peter Brommer
 

Summary:  matching; quasicrystal; effective potential; molecular dynamics; ab initio 1 Introduction Large... Effective potentials for quasicrystals from ab-initio data Peter Brommer and Franz G¨ahler Institut... and energies in a set of suitably chosen reference configurations. These reference ...

  

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

 

Collection: Physics

 
62 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

 
63 List of Publications by Giovanni CiccottiList of Publications by Giovanni Ciccotti Updated 18Updated 18 April 2011April 2011
 

Summary:  the acidity of liquids via ab initio molecular dynamics" Chem.Phys.Chem., 8, 2072 (2007) 288 287 20062006 286... .Pasquarello, G.Ciccotti, and R.Car "Cu++ and Li++ interaction with Polyethylene oxide by ab-initio Molecular... in selected Schiff bases - A comparative ...

  

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

 

Collection: Physics

 
64 Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended
 

Summary:  Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular... February 25, 2003 In ab initio molecular dynamics, whenever ...

  

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

 

Collection: Chemistry

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

Summary:  .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... temperatures. Because of advances in computer power, it is now possible to perform ab initio molecular dynamics... physics ...

  

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

 
66 J. Phys.: Condens. Matter 9 (1997) 43454364. Printed in the UK PII: S0953-8984(97)81908-X Tight-binding molecular dynamics simulations of
 

Summary:  to the results obtained by Laasonen et al [44] based on ab initio molecular dynamics, which show a tetragonal... , as simulation times in ab initio molecular dynamics are typically short and possibly insufficient... clusters ...

  

Source: Tománek, David - Department of Physics and Astronomy, Michigan State University

 

Collection: Materials Science

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

Summary:  al. References 1] T.A. Arias, M.C. Payne and J.D. Joannopoulos, Ab initio molecular dynamics... , Ab initio molecular-dynamics study of defects on the reconstructed Si(001) surface, Physical Review... tech- niques for ab ...

  

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

 

Collection: Computer Technologies and Information Sciences

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

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

  

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

 

Collection: Materials Science

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

Summary:  from ab initio molecular dynamics Xiaohu Li and Srinivasan S. Iyengar, Department of Chemistry, Indiana... in the protonated and hydroxide water clusters using ab initio molecular dynamics, inclusive of nuclear quantum... ...

  

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

 

Collection: Chemistry

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

Summary:  algorithms for quantum and classical molecular dynamics simulations and growing computational power have... 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 ...

  

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

 

Collection: Materials Science ; Physics

 
71 Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara
 

Summary:  obtained according to ab initio-DFT molecular dynamics are compared to the corresponding results based... , as described by molecular dynamics simulations based on ab initio-DFT (black) and the molecular mechanics force... , in ...

  

Source: Batista, Victor S.- Department of Chemistry, Yale University

 

Collection: Chemistry

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

Summary:  structural and elec- tronic properties, we performed a combined classical and ab initio molecular dynamics... initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned... hal-00171009,version1-11Sep2007 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
73 Julian GARREC Address: cole Polytechnique Fdrale de Lausanne
 

Summary:  ;Computational and programming skills Ab initio molecular dynamics: CPMD. Electronic structure: Gaussian... Fédérale de Lausanne. Research interests: - Modeling of proteins and nucleic acids with molecular dynamics... . Classical molecular ...

  

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

 

Collection: Biology and Medicine ; Chemistry

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

Summary:  Using a classical potential as an efficient importance function for sampling from an ab initio... of molecular simulations using Monte Carlo MC and molecular-dynamics MD techniques. Molecular simula- tions... described by such classical potentials. In such systems ab initio descriptions ...

  

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

 

Collection: Chemistry

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

Summary:  the ab initio molecular dynamics relaxes ions and electrons simultaneously, the calculations become too... difficultto explore large clusters extensively with ab initio molecular dynamics. However,based on our model... that ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  with respect to structural and magnetic behavior. By employing molecular-dynamics and Monte Carlo methods, we... transitions; Iron­nickel nanoparticles; Molecular-dynamics; Monte Carlo simulations 1. INTRODUCTION... Wassermann (1990). Although ab initio and model calculations have helped to understand basic ...

  

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

 

Collection: Physics

 
77 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) 25072514 PII: S0953-8984(04)76291-8
 

Summary:  (2004) 2507­2514 PII: S0953-8984(04)76291-8 Ab initio molecular dynamics simulation on temperature... carried out ab initio molecular dynamics simulations on Al­15% Si liquid alloy at different temperatures... . The ...

  

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

 

Collection: Materials Science ; Physics

 
78 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

 
79 Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler
 

Summary:  Potfit: e#ective potentials from ab­initio data Peter Brommer and Franz G˜ahler Institut f... reduces the computational e#ort in molecular dynamics (MD) simulations. Whereas first principles... are routinely performed. Such system sizes are possible, because molecular dynamics with ...

  

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

 

Collection: Physics

 
80 Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler
 

Summary:  Potfit: effective potentials from ab-initio data Peter Brommer and Franz G¨ahler Institut f... reduces the computational effort in molecular dynamics (MD) simulations. Whereas first principles... are routinely performed. Such system sizes are possible, because molecular dynamics with ...

  

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

 

Collection: Physics


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

Summary:  system to the ab initio system, with thermal averages computed by ab initio molecular dynamics simulation... of the coupling constant using constant-temperature ab initio molecular ...

  

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

 
82 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:  of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... calculate the equation of state of dense deuterium with two ab initio simulation techniques, path integral... Monte Carlo and density functional theory molecular ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  and ab initio values.) The use of ab initio molecular dynamics based on density- functional theory (DFT... . Ab initio molecular dynamics study of ®rst-order phase transitions: melting ...

  

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

 

Collection: Materials Science ; Geosciences

 
84 A review of recent advances in ab initio protein folding by the Folding@home project
 

Summary:  A review of recent advances in ab initio protein folding by the Folding@home project William Ito... Abstract The Folding@home project harnesses a volunteer distributed computing network to perform ab initio... client and its use in folding NTL9, the slowest-folding protein ever simulated ...

  

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

 

Collection: Computer Technologies and Information Sciences ; Biology and Medicine

 
85 Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials
 

Summary:  these potentials in molecular dynamics to pre- dict the phonon thermal conductivity. We first perform ab initio... Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two... potential form have been developed for bismuth ...

  

Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University

 

Collection: Engineering ; Materials Science

 
86 Molecular-Dynamics Simulations and Density Functional Theory
 

Summary:  , J. Chem. Phys. 27, 1208-1209 (1957)]. 1985 Invention of ab-initio molecular-dynamics [R. Car and M... Molecular-Dynamics Simulations and Density Functional Theory Part 1 - Molecular-Dynamics... Simulations 1. Introduction 2. Basics of Molecular-Dynamics Simulations 3. Analyzing the ...

  

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

 

Collection: Physics

 
87 1 INTRODUCTION Theories of the mineral-water interface or electrical
 

Summary:  ). The Buckingham parameter ATiO was Density functional theory calculations and molecular dynamics simulations... the ab initio structures fairly accurately. These surface structures and force field parameters were used... in molecular dynamics simulations of the ...

  

Source: South Bohemia, University of - Faculty of Science

 

Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology

 
88 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... ) Quasi-Ab Initio Molecular Dynamic Study of Fe Melting. Physical Review Letters, 84, 3638 ­3641. Birch, F... , R. (1995) ...

  

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

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

Summary:  and vA involves ab initio molecular dynamics simulations on the pure solvent, and presents no problem... XA vX vA . The liquid is treated by ab initio molecular dynamics in which the pres- sure for a given... is an ...

  

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

 
90 A DFT nanostructure calculation Lin-Wang Wang
 

Summary:  barrier? Approach: DFT molecular dynamics (using VASP), then calculate the local density of states... initio MD simulations (2) Ab initio atomic relaxations for many different configurations, for ~1000 atom... processors/times (for one typical project): (1) VASP: 2000 processors, 100 ...

  

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

 

Collection: Materials Science

 
91 Journal of Earth Science, Vol. 22, No. 2, p. 169175, April 2011 ISSN 1674-487X Printed in China
 

Summary:  DOI: 10.1007/s12583-011-0169-6 Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg3Al2Si3O... ). In recent years, Ab initio molecular dynamics (AIMD), which simulates stress-strain relationships... calculated the ...

  

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

 

Collection: Physics ; Geosciences

 
92 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... between the reference and ab initio systems. To illustrate 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

 
93 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:  , X.; Millam, J. M.; Schlegel, H. B. Ab initio molecular dynamics studies of the photodissociation... .; Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. J. Chem. Phys... .; Scuseria, G. E.; ...

  

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

 

Collection: Chemistry

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

Summary:  may provide the basis for ion selection. Ab initio molecular dynamic simulations of ion solvation have... an "inner" shell of four water molecules around K+ using ab initio molecular dynamics.19 Due to the fact... ...

  

Source: 

 

Collection: Chemistry ; Biology and Medicine

 
96 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, which can be used in ``ab initio... , the fragmentation of TPN via the ejection of a phenyl ...

  

Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University

 

Collection: Chemistry ; Materials Science

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

Summary:  used to carry out molecular dynamics simulations of the bulk phase for these fragment molecules... should be useful in future molecular dynamics simulations of liquid-crystal systems. DOI: 10.1103/Phys... and molecular dynamics computer simulations are now regarded ...

  

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

 

Collection: Chemistry

 
98 Rustam Z. Khaliullin University of Zrich
 

Summary:  Rustam Z. Khaliullin University of Zürich #12;Molecular dynamics (MD) MD is a computational method... 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 ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
99 Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations
 

Summary:  3.27 eV a-GaN to 5.95 eV a-AlN have been synthesized. Ab initio molecular dynamics calculations... Band gap engineering in amorphous AlxGa1ÀxN: Experiment and ab initio calculations Hong Chen... of the substrate. The properties of amorphous GaN have been calculated ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
100 CHEMFEST-2011 (An In-House Symposium of the Department of Chemistry, IIT Kanpur)
 

Summary:  and Hydrogen Bond Dynamics in Nonaqueous Systems: An Ab Initio Molecular Dynamics Study 12.15 ­ 12.30 PM... by Tushar K. Ghosh and Nisanth N. Nair 7. An Ab Initio Molecular Dynamics study of the Dynamics of Water

  

Source: Srivastava, Kumar Vaibhav - Department of Electrical Engineering, Indian Institute of Technology Kanpur

 

Collection: Engineering


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