| Sample search results for: ab initio molecular-dynamics |
| 1 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... -Lung Tsai, "Molecular ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 2 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
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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 |
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Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
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Collection: Computer Technologies and Information Sciences |
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| 3 | Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-ion Batteries from ab initio Molecular Dynamics | ||
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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 ... |
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Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory |
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Collection: Materials Science |
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| 4 | Principles of Computational Chemistry Dr. Stacey Wetmore | ||
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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 |
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Source: Seldin, Jonathan P. - Department of Mathematics and Computer Science, University of Lethbridge |
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Collection: Mathematics |
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| 5 | "Probing the Molecular and Chemical Properties of Acids at Water Surfaces" | ||
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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 |
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Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon |
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Collection: Chemistry |
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| 6 | PHD POSITION AVAILABLE IN COMPUTATIONAL CHEMISTRY on First principle Molecular Dynamics Simulations of Chemical Reactions | ||
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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 |
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Source: |
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Collection: Computer Technologies and Information Sciences |
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| 7 | Weiwei Mou HW1 CSCI653 About myself | ||
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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 ... |
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Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS) |
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Collection: Engineering ; Computer Technologies and Information Sciences |
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| 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 | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 9 | AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES | ||
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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 ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 10 | Poster session Retinal protein action | ||
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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 ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 11 | Improved Density Functionals for Water University of Minnesota | ||
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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 |
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Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota |
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Collection: Chemistry |
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| 12 | ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois | ||
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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 |
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Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 13 | Zentrum fr Rechnergesttzte Forschungsmethoden in den | ||
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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; |
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Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz |
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Collection: Mathematics |
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| 14 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 15 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 16 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 17 | 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels | ||
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Summary: challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... hinges on the synthesis of ion-selective nano-channels. Molecular Dynamics (MD) and Quantum Molecular... -scale continuum, as Figure 2 demonstrates. QMD is ... |
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Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign |
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Collection: Engineering |
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| 18 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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Summary: ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... in ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 19 | London Centre for Nanotechnology University College London | ||
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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 ... |
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Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
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Collection: Chemistry |
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| 20 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
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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. ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 21 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
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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. ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 22 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
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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 ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 23 | Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme | ||
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Summary: . Furthmuller, 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, ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 24 | Prof. Dr. P. Entel Theoretische Tieftemperaturphysik Projekt: Molekulardynamik-Simulation mikroskopisch heterogener Systeme | ||
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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 ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 25 | hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations of threshold | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 26 | Recent Developments in ab initio Thermodynamics | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 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 | ||
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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 ... |
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Source: Complex Systems Theory Preprint/Reprint Server |
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Collection: Materials Science |
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| 28 | Curriculum Vitae of Michele Cascella, Ph.D. Present Address | ||
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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. ... |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 29 | SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study | ||
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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 ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 30 | Dr. Ivano Tavernelli Laboratory of Computational Chemistry and Biochemistry | ||
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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 ... |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 31 | Physics of the Earth and Planetary Interiors 152 (2005) 6777 The axial ratio of hcp iron at the conditions of the | ||
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Summary: 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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Gannarelli, Ché - Department of Physics and Astronomy, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 32 | R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets | ||
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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 ... |
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Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
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Collection: Physics ; Materials Science |
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| 33 | i#######i#### #########i# | ||
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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 ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 34 | i i 'i i WWW--i i http://www.icmp.lviv.ua/ | ||
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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... ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 35 | Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals | ||
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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 ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 36 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
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Summary: New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 37 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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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. ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 38 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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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... ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 39 | Chemical theory and computation ighlighting this issue of PNAS | ||
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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... - ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 40 | Lawrence Livermore National Laboratory Proposal to Participate in the Carbon and | ||
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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 ... |
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Source: DOE Office of Energy Efficiency and Renewable Energy, Hydrogen, Fuel Cells and Infrastructure Technologies Program |
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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 | ||
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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 ... |
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Source: Goldschmidt, Christina - Department of Statistics, University of Warwick |
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Collection: Mathematics |
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| 42 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
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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 ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 43 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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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... ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 44 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 45 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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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 ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 46 | Top Downloaded Articles in 2010 | ||
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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 ... |
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Source: Grant, James D.E. - Fakultät für Mathematik, Universität Wien |
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Collection: Mathematics |
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| 47 | Protein Simulations in Confined Environments Murat Cetinkaya1 | ||
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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 ... |
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Source: Demirel, Melik C. - Department of Engineering Science and Mechanics, Pennsylvania State University |
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Collection: Materials Science |
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| 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) | ||
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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... ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 49 | DANIELE CHERMISI Tutor: Prof. Paolo Postorino | ||
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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 ... |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group |
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Collection: Physics |
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| 50 | Mechanical engineering Department Seminar | ||
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Summary: -functional-theory based ab initio, classical molecular dynamics, and kinetic Monte Carlo simulations), which are aug |
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Source: Cleveland, Robin - Department of Aerospace and Mechanical Engineering, Boston University |
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Collection: Engineering |
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| 51 | Mechanical engineering Department Seminar | ||
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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 |
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Source: Cleveland, Robin - Department of Aerospace and Mechanical Engineering, Boston University |
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Collection: Engineering |
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| 52 | Seminar Lecture at Northern Illinois University Engineering Building -EB Event Room 354 | ||
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Summary: , nanoconjugates, nanoparticles), phase transitions, ab initio methods, density functional and molecular dynamics |
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Source: Kostic, Milivoje M. - Department of Mechanical Engineering, Northern Illinois University |
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Collection: Engineering |
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| 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 | ||
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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 |
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Source: Rosso, Lula - Department of Chemistry, Imperial College, London |
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Collection: Chemistry ; Biology and Medicine |
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| 54 | GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 55 | Recursive Protein Structure Jianlin Cheng, PhD | ||
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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 + ... |
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Source: Cheng, Jianlin Jack - Department of Computer Science, University of Missouri-Columbia |
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Collection: Computer Technologies and Information Sciences |
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| 56 | Principles of Modern Molecular Simulation Methods | ||
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Summary: coveredTopics covered AbAb initio and electronic structure calculations (brief)initio and electronic... (structures)minimization (structures) ·· molecular dynamics (thermo & kinetics)molecular dynamics (thermo... & kinetics)·· ... |
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Source: Shell, M. Scott - Department of Chemical Engineering, University of California at Santa Barbara |
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Collection: Materials Science ; Engineering |
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| 57 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
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Summary: Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 58 | JOURNALDE PHYSIQUEIV ColloqueC4, suppl6ment au Journal de Physique III,Volume 5, mai 1995 | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 59 | letters to nature 934 NATURE |VOL 411 |21 JUNE 2001 |www.nature.com | ||
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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 ... |
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Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 60 | E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler | ||
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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 ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 61 | Effective potentials for quasicrystals from ab-initio data Peter Brommer | ||
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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 ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 62 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
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Summary: Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 63 | List of Publications by Giovanni CiccottiList of Publications by Giovanni Ciccotti Updated 18Updated 18 April 2011April 2011 | ||
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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 ... |
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Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Computational Physics (CGI) Group |
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Collection: Physics |
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| 64 | Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended | ||
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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 ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 65 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 66 | J. Phys.: Condens. Matter 9 (1997) 43454364. Printed in the UK PII: S0953-8984(97)81908-X Tight-binding molecular dynamics simulations of | ||
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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 ... |
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Source: Tománek, David - Department of Physics and Astronomy, Michigan State University |
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Collection: Materials Science |
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| 67 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
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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 ... |
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Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 68 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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Summary: on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 69 | Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics | ||
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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... ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 70 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
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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 ... |
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Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 71 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
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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 ... |
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Source: Batista, Victor S.- Department of Chemistry, Yale University |
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Collection: Chemistry |
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| 72 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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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 ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 73 | Julian GARREC Address: cole Polytechnique Fdrale de Lausanne | ||
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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 ... |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 74 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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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 ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 75 | 1. Phys.: Condens. Malter 7 (1995)577-584. Printed in the UK Structuralpropertiesof siliconclusters: an empirical | ||
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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 ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 76 | Phase Transitions 2003, Vol. 76, Nos. 45, pp. 355365 | ||
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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 ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 77 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) 25072514 PII: S0953-8984(04)76291-8 | ||
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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 ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 78 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
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Summary: general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 79 | Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler Institut f... 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 ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 80 | Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: effective potentials from ab-initio data Peter Brommer and Franz G¨ahler Institut f... reduces the computational effort in molecular dynamics (MD) simulations. Whereas first principles... are routinely performed. Such system sizes are possible, because molecular dynamics with ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 81 | Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 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 | ||
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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 ... |
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Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign |
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Collection: Physics ; Materials Science |
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| 83 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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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 ... |
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Source: Price, G. David - Department Earth Sciences, University College London |
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Collection: Materials Science ; Geosciences |
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| 84 | A review of recent advances in ab initio protein folding by the Folding@home project | ||
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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 ... |
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Source: Bejerano, Gill - Departments of Computer Science & Developmental Biology, Stanford University |
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Collection: Computer Technologies and Information Sciences ; Biology and Medicine |
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| 85 | Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials | ||
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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 ... |
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Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University |
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Collection: Engineering ; Materials Science |
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| 86 | Molecular-Dynamics Simulations and Density Functional Theory | ||
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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 ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 87 | 1 INTRODUCTION Theories of the mineral-water interface or electrical | ||
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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 ... |
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Source: South Bohemia, University of - Faculty of Science |
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Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology |
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| 88 | Thermodynamics from first principles: temperature and composition of the Earths core | ||
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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) ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 89 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 90 | A DFT nanostructure calculation Lin-Wang Wang | ||
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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 ... |
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Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory |
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Collection: Materials Science |
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| 91 | Journal of Earth Science, Vol. 22, No. 2, p. 169175, April 2011 ISSN 1674-487X Printed in China | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 92 | Complementary approaches to the ab initio calculation of melting properties | ||
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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 ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 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. | ||
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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.; ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 94 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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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 ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 95 | Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential Dian Jiao, Christopher King, Alan Grossfield, Thomas A. Darden, and Pengyu Ren*, | ||
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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... ... |
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Source: |
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Collection: Chemistry ; Biology and Medicine |
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| 96 | Modeling the dissociation and ionization of a sputtered organic molecule | ||
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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 ... |
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Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University |
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Collection: Chemistry ; Materials Science |
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| 97 | Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2 | ||
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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 ... |
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Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
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Collection: Chemistry |
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| 98 | Rustam Z. Khaliullin University of Zrich | ||
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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 ... |
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Source: Swiss Center for Scientific Computing |
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Collection: Computer Technologies and Information Sciences |
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| 99 | Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations | ||
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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 ... |
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Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 100 | CHEMFEST-2011 (An In-House Symposium of the Department of Chemistry, IIT Kanpur) | ||
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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 |
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Source: Srivastava, Kumar Vaibhav - Department of Electrical Engineering, Indian Institute of Technology Kanpur |
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Collection: Engineering |
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