| Sample search results for: ab initio molecular |
| 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... , "Ab Initio Calculations of ... |
|||
|
Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
|||
|
Collection: Engineering |
|||
| 2 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
|
Summary: of ab initio and also methods of the same level of accuracy (e.g. molecular mechanics, semi... , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab ... |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 3 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
|
Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 4 | Protein Structure Analysis Iosif Vaisman | ||
|
Summary: molecular simulation · Knowledge-based methods: homology modeling fold recogniion Ab initio Methods... Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · ... |
|||
|
Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
|||
|
Collection: Biotechnology |
|||
| 5 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
|
Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
|||
|
Source: Takada, Shoji - Department of Biophysics, Kyoto University |
|||
|
Collection: Chemistry ; Biotechnology |
|||
| 6 | 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 |
|||
| 7 | 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 |
|||
| 8 | "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... "Probing the Molecular and Chemical Properties of Acids at Water Surfaces" Prof. Geri Richmond |
|||
|
Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon |
|||
|
Collection: Chemistry |
|||
| 9 | 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 October 2003; accepted 13 ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 10 | 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 October 2003; accepted 13 ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Materials Science |
|||
| 11 | 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 initio techniques ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 12 | 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 dynamics... Density Functional Theory (DFT) based ... |
|||
|
Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS) |
|||
|
Collection: Engineering ; Computer Technologies and Information Sciences |
|||
| 13 | A STUDY ON 4-(E)-AMINO-3-[(E)-4-NITROPHENYLAZO]-3-PENTEN-2-ONE AND OTHER RELATED AZOENAMINONES IN CRYSTALLINE STATE | ||
|
Summary: , Goiânia GO, 74001-970, Brazil Palavras-Chaves: ab initio, molecular and crystal structure, chemometrics... -nitrophenylazo]-3-penten-2-one were studied by ab initio, structural chemometric methods. These compounds in free... for distinct compounds. Intermolecular interactions affect the ... |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 14 | 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. Ab-initio ... |
|||
|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
|||
|
Collection: Physics ; Materials Science |
|||
| 15 | New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | ||
|
Summary: by strong hydrogen bonding. The main difference between the ab initio and molecular force field calculation... New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 16 | 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... , Institute of Molecular and Biological Chemistry, Swiss Federal ... |
|||
|
Source: |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 17 | 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 Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio... , and fast charging. To- date, almost all ... |
|||
|
Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory |
|||
|
Collection: Materials Science |
|||
| 18 | Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces | ||
|
Summary: sparse ab initio data. PES govern reaction dynamics, and the availability of a continuous PES function... to ~2-3 data per dimension) ab initio samples which are expensive to compute. We develop Neural Network... greatly simplifies molecular modelling. However, for dimensions D>6, PES ... |
|||
|
Source: Gorban, Alexander N. - Department of Mathematics, University of Leicester |
|||
|
Collection: Multidisciplinary Databases and Resources ; Computer Technologies and Information Sciences |
|||
| 19 | Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke | ||
|
Summary: ., Prediction of geometrical changes in silatranes: an ab initio molecular orbital and density functional theory... of 1-Chlorosilatrane. An Ab Initio Molecular Orbital and a Density Functional Theory Study, J. Comput... . 229 (1994) 191. III. Csonka, G. I., Loos, M., ... |
|||
|
Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 20 | 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... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be ... |
|||
|
Source: Fisher, Andrew - Department of Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Materials Science |
|||
| 21 | Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions | ||
|
Summary: cl calculated via ab initio and molecular mechanical potentials, where Eeff DFT and Eeff cl represent... of the molecular mechanics potential. The efficiency of the ab initio path-integral simulation can be increased... of a distribution based upon the difference be- ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 22 | 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... problem of fitting an ab ... |
|||
|
Source: Complex Systems Theory Preprint/Reprint Server |
|||
|
Collection: Materials Science |
|||
| 23 | Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins | ||
|
Summary: * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... and ab initio energy surfaces; and distances were calculated for each of our 42 molecular mechanics... to represent energy calculated using ... |
|||
|
Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis |
|||
|
Collection: Biotechnology ; Biology and Medicine |
|||
| 24 | 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 |
|||
| 25 | 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 dynamics... , with the density ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 26 | 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... from the Si(100)-2 × 1 surface. ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 27 | Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003 | ||
|
Summary: -empirical and molecular mechanics methods, although ab initio are still the best. Hydrogen bonds seem to be important... electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... other reference method (ab ... |
|||
|
Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
|||
|
Collection: Chemistry |
|||
| 28 | 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... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12;... physics/chemistry, electronic structure methods and/or molecular dynamics are desirable, but not required |
|||
|
Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz |
|||
|
Collection: Mathematics |
|||
| 29 | 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 #12;Action-Derived ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology |
|||
|
Collection: Materials Science |
|||
| 30 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
|
Summary: a molecular mechanics MM potential would produce great discrepancies between the MM and the ab initio... exist in a molecular mechanics potential one can substantially improve the ab initio sampling. E... Using a classical potential as an efficient importance function ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 31 | Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub | ||
|
Summary: Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 32 | 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... in a potential model are usually derived either empirically or from ab initio data at various molecular... molecular dynamics methods, and ... |
|||
|
Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
|||
|
Collection: Physics ; Chemistry |
|||
| 33 | Seminar Lecture at Northern Illinois University Engineering Building -EB Event Room 354 | ||
|
Summary: , nanoconjugates, nanoparticles), phase transitions, ab initio methods, density functional and molecular dynamics... and molecular building blocks and their applications in science, engineering and health sciences. A Short... Biography of The Speaker: Dr. Mansoori's field of research is atomic and ... |
|||
|
Source: Kostic, Milivoje M. - Department of Mechanical Engineering, Northern Illinois University |
|||
|
Collection: Engineering |
|||
| 34 | Improving the Quality of HCN/HNC and H13CN Data. | ||
|
Summary: , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ... |
|||
|
Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London |
|||
|
Collection: Physics |
|||
| 35 | Poster session Retinal protein action | ||
|
Summary: (Duisburg) Ab initio calculations on retinal model chromophores Minoru Sugihara, Volker Buß, Peter Entel... Waheed A. Adeagbo, Peter Entel (Duisburg) Melting of water clusters from ab initio point of view Heike C... /Cr/Fe trilayers with extended transition metal impurities: An ab ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 36 | 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. 97589763. 11. S.S. Iyengar et al., ... |
|||
|
Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
|||
|
Collection: Chemistry |
|||
| 37 | Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy | ||
|
Summary: . Radom, P. Schleyer, and J. Pople, Ab Initio Molecular Orbital Theory Wiley, New York, 1986 . 7 A. Szabo... mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 38 | 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... . The behavior of trimethine, [C7H15N2]+, in water has ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 39 | Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system | ||
|
Summary: were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ... |
|||
|
Source: Kim, Myung Soo - School of Chemistry, Seoul National University |
|||
|
Collection: Chemistry |
|||
| 40 | Molecular Simulation Study of Alkyl Monolayers on Si(111) Luzheng Zhang | ||
|
Summary: 3.1. Ab Initio and Molecular Mechanics Calcula- tions. The UFF of CERIUS2 was used in all MM and MD... . Conclusions Molecular simulations (MM and MD) and ab initio QC calculations were performed to study molecular... (packing III) is indeed the ... |
|||
|
Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
|||
|
Collection: Materials Science |
|||
| 41 | Improved Density Functionals for Water University of Minnesota | ||
|
Summary: to highly accurate ab initio data for a set of 28 water dimers and 8 water trimers, in order to assess... nature of water has prompted great interest in using simulation techniques, such as molecular dynamics |
|||
|
Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota |
|||
|
Collection: Chemistry |
|||
| 42 | ADVERTISEMENT Assistant Scientist: The Department of Chemistry & Biochemistry at Southern Illinois | ||
|
Summary: and at solid surfaces and familiarity with ab initio electronic structure theory and methods are essential... and materials design. Extensive knowledge of parallel computing applied to molecular dynamics in gas phase |
|||
|
Source: Southern Illinois University, Fisheries and Illinois Aquaculture Center |
|||
|
Collection: Biology and Medicine ; Environmental Sciences and Ecology |
|||
| 43 | 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 recently for 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 |
|||
| 44 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
|
Summary: , including transition metals, reliance on parametrized models is now unnecessary. With ab initio molecular... data and other experiments. Recently, we reported ab initio molecular dynamics simulations14... , O. & Car, R. Ab-initio ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 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 | The Reaction Path in Chemistry: Current Approaches and Perspectives | ||
|
Summary: concept to obtain rate constants from ab initio calculations; A. D. Isaacson. Direct dynamics methods... for the calculation of reaction rates; D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen... , molecular modeling, physical chemistry, kinetics, and the ... |
|||
|
Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig |
|||
|
Collection: Mathematics |
|||
| 47 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
|
Summary: was considered. Based on the ab initio results, an accurate all-atom force field was developed. Molecular... - oped based on earlier ab initio quantum chemical calculation results. Molecular simulations were... development and molecular mechanics ... |
|||
|
Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
|||
|
Collection: Materials Science |
|||
| 48 | Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111... | ||
|
Summary: was considered. Based on the ab initio results, an accurate all-atom force field was developed. Molecular... - oped based on earlier ab initio quantum chemical calculation results. Molecular simulations were... development and molecular mechanics ... |
|||
|
Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
|||
|
Collection: Materials Science |
|||
| 49 | Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot | ||
|
Summary: . This implies that larger molecular systems can be tackled by semiempirical systems while ab initio meth- ods... . First, consider- ing a set of molecular systems, each represented by a set of conformations, ab initio... the approximation methods available, two ... |
|||
|
Source: Jeannot, Emmanuel - Loria INRIA-Lorraine |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 50 | 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 |
|||
| 51 | 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 computational... mechanics (QM/MM) and continuum ... |
|||
|
Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
|||
|
Collection: Chemistry |
|||
| 52 | Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of serinediamide | ||
|
Summary: coupled with molecular mechanics (MM2*). These rotamers were further optimized with an ab initio level... Ab Initio Conformational Space Study of Model Compounds of O- Glycosides of serinediamide G. I... to the ab inito energy values. The three analogs have ... |
|||
|
Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 53 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
|
Summary: is that "ab initio" simply means that allatomic/molecular integrals are computed analytically, without... , Warren .J., Radom, Leo, Schleyer, Paul, v.R., Pople, John, Ab Initio Molecular Orbital Theory. New York... LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A ... |
|||
|
Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
|||
|
Collection: Multidisciplinary Databases and Resources ; Chemistry |
|||
| 54 | Prof. Dr. P. Entel --Theoretische Tieftemperaturphysik Projekt: MolekulardynamikSimulation mikroskopisch heterogener Systeme | ||
|
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... . Buß, Interconversion pathways of the protonated ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 55 | 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 pathways of the protonated ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 56 | March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry | ||
|
Summary: have recently been proposed for ab initio calculation of large molecular interaction energy... the MFCC method makes full ab initio calculation of protein-molecular interaction energy practical even... , No. 1 (2004) 4349 c World Scientific Publishing Company FULL ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 57 | Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals | ||
|
Summary: by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio methods... . All ab-initio calculations in this work are carried out with VASP [57], using the Projector Augmented |
|||
|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
|||
|
Collection: Physics |
|||
| 58 | Covalent Bonding in Ammonia from Several Perspectives Frank Rioux | ||
|
Summary: provided by ab initio quantum mechanics do not directly support the concept of the localized electron pair... of valence electrons. Quantum mechanical calculations based on the molecular orbital approach to chemical... bonding (MO - LCAO; molecular orbitals formed as a linear combination of atomic orbitals) ... |
|||
|
Source: Rioux, Frank - Department of Chemistry, College of Saint Benedict, Saint John's University |
|||
|
Collection: Multidisciplinary Databases and Resources ; Chemistry |
|||
| 59 | 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 ab initio ... |
|||
|
Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences |
|||
| 60 | 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 Press 2004 ... |
|||
|
Source: Gong, Xingao - Department of Physics, Fudan University |
|||
|
Collection: Materials Science ; Physics |
|||
| 61 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
|
Summary: An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio... to be acces sible experimentally. A new set of 23 703 ab initio energies was computed, for HeH 2 geometries... HeH 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 62 | 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 core 1243 Belonosko, A. B., Ahuja, 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 |
|||
| 63 | List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands. | ||
|
Summary: .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... orbitals. III. Quantitative perturbation molecular orbital analysis of ab initio SCF-MO wavefunctions. J... . B.; An ab initio ... |
|||
|
Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
|||
|
Collection: Chemistry |
|||
| 64 | 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... , 213002 (2002). F. Most Recent Invited Talks ... |
|||
|
Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
|||
|
Collection: Biology and Medicine ; Chemistry |
|||
| 65 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
|
Summary: An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 66 | Dec 2, 3, 4, 2009 Theory days | ||
|
Summary: from Ab Initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations 11:00 - 11... /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P |
|||
|
Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
|||
|
Collection: Physics |
|||
| 67 | Dec 2, 3, 4, 2009 Theory days | ||
|
Summary: Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab Initio and hybrid quantum mechanics/molecular... /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P |
|||
|
Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
|||
|
Collection: Physics |
|||
| 68 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
|
Summary: range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... to extended {311} defects is derived from the ab ... |
|||
|
Source: Wilkins, John - Department of Physics, Ohio State University |
|||
|
Collection: Materials Science ; Physics |
|||
| 69 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
|
Summary: in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ... |
|||
|
Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
|||
|
Collection: Chemistry |
|||
| 70 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
|
Summary: molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... initio potentials A. A. Buchachenkoa) Laboratory of Molecular Structure and Quantum Mechanics, Department... and chloride anion with Ar and Kr. Analytical fits to the ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 71 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
|
Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ... |
|||
|
Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
|||
|
Collection: Mathematics |
|||
| 72 | 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 |
|||
| 73 | Curriculum Vitae of Michele Cascella, Ph.D. Present Address | ||
|
Summary: and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... position in "ab-initio molecular and materials modelling") · September 2006: First informal CMM QM... :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci ... |
|||
|
Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
|||
|
Collection: Biology and Medicine ; Chemistry |
|||
| 74 | 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 molecular dynamics... , ... |
|||
|
Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
|||
|
Collection: Chemistry |
|||
| 75 | Top Downloaded Articles in 2010 | ||
|
Summary: Top Downloaded Articles in 2010 www.tandfonline.com/gmos Molecular Free to read online* Evaluating... 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 |
|||
|
Source: Grant, James D.E. - Fakultät für Mathematik, Universität Wien |
|||
|
Collection: Mathematics |
|||
| 76 | 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 |
|||
| 77 | Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation | ||
|
Summary: Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 78 | COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application | ||
|
Summary: /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... force ab initio calcula- tions using ... |
|||
|
Source: Zhang, John Z.H. - Department of Chemistry, New York University |
|||
|
Collection: Chemistry |
|||
| 79 | 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... InitioDerived ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 80 | Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function | ||
|
Summary: Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... Molecular ab initio energies, gradients, and Hes- sians have been used to probe the potential energy surface... Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 ... |
|||
|
Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
|||
|
Collection: Physics ; Chemistry |
|||
| 81 | 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064 | ||
|
Summary: .1093/nar/gkn064 Empirical comparison of ab initio repeat finding programs Surya Saha1,2,3 , Susan Bridges1... repetitive elements in an ab initio manner, i.e. without using prior sequence data. Here we present... the results of side-by-side evaluations of six of the most widely used ab ... |
|||
|
Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University |
|||
|
Collection: Environmental Sciences and Ecology |
|||
| 82 | 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 anvil cell (DAC) · ... |
|||
|
Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group |
|||
|
Collection: Physics |
|||
| 83 | 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... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio computational method that is based... for electrokinetic flow dynamics including ab-initio descriptions of ionic fluid-surface ... |
|||
|
Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign |
|||
|
Collection: Engineering |
|||
| 84 | Publications 1. Optical limiting properties of CdS nanowires, Muthukumar Sai, J. Reppert, C.S. Sandeep, S. | ||
|
Summary: -methylaniline in the S0 and S1 states studied by ab initio calculations and resonant two-photon ionization spectroscopy W... structure and vibrations of p-diaminobenzene studied by ab initio calculations. W.B.Tzeng and K.Narayanan, J... , C6D5NHD and C6D5ND2 in the S1 state by ab ... |
|||
|
Source: Preyer, Norris - Department of Physics and Astronomy, College of Charleston |
|||
|
Collection: Physics |
|||
| 85 | Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials | ||
|
Summary: Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ... |
|||
|
Source: Krems, Roman - Department of Chemistry, University of British Columbia |
|||
|
Collection: Physics ; Chemistry |
|||
| 86 | 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 dynam ics study T... of ice is ... |
|||
|
Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
|||
|
Collection: Physics |
|||
| 87 | 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... surface of ice is studied by ... |
|||
|
Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
|||
|
Collection: Physics |
|||
| 88 | Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules | ||
|
Summary: and molecular electrostatic potential energy surfaces was performed using ab initio methods. Geometry... numerically, the electric field of the laser is superimposed onto the ab initio atomic or molecular... to occur for benzene above 1.25 V/Å using the ... |
|||
|
Source: Levis, Robert J. - Department of Chemistry, Temple University |
|||
|
Collection: Chemistry |
|||
| 89 | 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 radical is energetically ... |
|||
|
Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 90 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
|
Summary: automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward aB initio ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 91 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
|
Summary: automatic procedures for ab initio point selection that can optimize this decline. 22 NHHN + 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward ab initio ... |
|||
|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
|||
|
Collection: Mathematics ; Computer Technologies and Information Sciences |
|||
| 92 | Recursive Protein Structure Jianlin Cheng, PhD | ||
|
Summary: ;Template-Free (Ab Initio) Modeling Dill & Chan, 1997 Protein Structure Space Native Structure #12;Template... Structure Template-based modeling (GDT-TS = 0.34) Template-based + Ab Initio (GDT-TS = 0.39) #12;Native... 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 |
|||
| 93 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
|
Summary: describes the preparation of structural models and the methodology implemented for ab initio molecular... photoexcitation of the system. A more thorough description, including details concerning the ab initio Molecular... at the ab ... |
|||
|
Source: Batista, Victor S.- Department of Chemistry, Yale University |
|||
|
Collection: Chemistry |
|||
| 94 | 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 dynamics AIMD generated by U . Provided... ... |
|||
|
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 |
|||
| 95 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
|
Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
|||
|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
|||
|
Collection: Materials Science |
|||
| 96 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
|
Summary: and dissociation of H 2 in molecular clouds, at densities too low to be accessible experimentally. The 6101 ab... coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 ... |
|||
|
Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
|||
|
Collection: Physics |
|||
| 97 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
|
Summary: uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies... dynamics 19 or multiple-time scale molecular dynamics. 20 However, the use of an ab-initio potential, which... Using a classical potential as an eÆcient importance function for ... |
|||
|
Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
|||
|
Collection: Chemistry |
|||
| 98 | 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 of silicon. Phys. Rev... ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Materials Science ; Geosciences |
|||
| 99 | 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 |
|||
| 100 | 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 molecular dynamics and classical ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||