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المؤلفون: Zineb Belkacemi, Christine Peter, Hervé Minoux, Gabriel Stoltz, Ana J. Silveira, Paraskevi Gkeka, Rafal P. Wiewiora, Alexandre Tkatchenko, Amir Barati Farimani, Tony Lelièvre, John D. Chodera, Fabio Pietrucci, Zofia Trstanova, Michele Ceriotti, Jean-Bernard Maillet, Andrew L. Ferguson, Aaron R. Dinner
المساهمون: Sanofi-Aventis R&D, SANOFI Recherche, Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS), École des Ponts ParisTech (ENPC), MATHematics for MatERIALS (MATHERIALS), École des Ponts ParisTech (ENPC)-École des Ponts ParisTech (ENPC)-Inria de Paris, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria), Carnegie Mellon University [Pittsburgh] (CMU), Ecole Polytechnique Fédérale de Lausanne (EPFL), Memorial Sloane Kettering Cancer Center [New York], University of Chicago, DAM Île-de-France (DAM/DIF), Direction des Applications Militaires (DAM), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), University of Konstanz, Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Luxembourg [Luxembourg], School of Mathematics - University of Edinburgh, University of Edinburgh, Inria de Paris, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS), École des Ponts ParisTech (ENPC)-École des Ponts ParisTech (ENPC)
المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00355⟩
J Chem Theory Comput
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00355⟩مصطلحات موضوعية: Enhanced sampling, Computer science, Computation, coherent structures, Complex system, FOS: Physical sciences, relaxation modes, Molecular Dynamics Simulation, Machine learning, computer.software_genre, der-waals interactions, Collective Variables, Molecular Dynamics, 01 natural sciences, Article, Set (abstract data type), Molecular dynamics, 0103 physical sciences, Collective variables, nonlinear dimensionality reduction, variational approach, Physical and Theoretical Chemistry, [PHYS.COND.CM-SM]Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech], Chemical Physics, 010304 chemical physics, business.industry, markov-models, Sampling (statistics), Proteins, Force fields, Biomolecules (q-bio.BM), Computational Physics (physics.comp-ph), free-energy landscapes, Computer Science Applications, Reaction Coordinates, Quantitative Biology - Biomolecules, independent component analysis, kinetics, FOS: Biological sciences, Artificial intelligence, Granularity, simulations, Coarse-graining, business, computer, Physics - Computational Physics, Energy (signal processing)
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مصطلحات موضوعية: Activity coefficient, General Chemical Engineering, General Physics and Astronomy, Thermodynamics, 02 engineering and technology, INGENIERÍAS Y TECNOLOGÍAS, 01 natural sciences, INFINITE-DILUTION ACTIVITY COEFFICIENT, chemistry.chemical_compound, Molecular dynamics, CO2 HENRY'S LAW CONSTANT, 020401 chemical engineering, Physisorption, 0204 chemical engineering, Physical and Theoretical Chemistry, 010405 organic chemistry, Solvation, SOLVATION FREE ENERGY, Electrostatics, 0104 chemical sciences, Dilution, Solvent, Ingeniería Química, chemistry, IONIC LIQUIDS, Ionic liquid
وصف الملف: application/pdf
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المصدر: Brazilian Journal of Chemical Engineering, Vol 32, Iss 3, Pp 683-698 (2015)
Brazilian Journal of Chemical Engineering v.32 n.3 2015
Brazilian Journal of Chemical Engineering
Associação Brasileira de Engenharia Química (ABEQ)
instacron:ABEQ
Brazilian Journal of Chemical Engineering, Volume: 32, Issue: 3, Pages: 683-698, Published: SEP 2015مصطلحات موضوعية: Irreversible thermodynamics, Chemistry, General Chemical Engineering, Thermodynamics, Perturbation (astronomy), Binary number, lcsh:TP155-156, Time step, Thermostat, law.invention, Hydrocarbon mixtures, chemistry.chemical_compound, Molecular dynamics, law, Transport properties, lcsh:Chemical engineering
وصف الملف: text/html
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المؤلفون: Ana J. Silveira, Charlles R.A. Abreu
المصدر: The Journal of Chemical Physics. 150:114110
مصطلحات موضوعية: Discretization, FOS: Physical sciences, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, symbols.namesake, Physics - Chemical Physics, 0103 physical sciences, Applied mathematics, Physical and Theoretical Chemistry, Condensed Matter - Statistical Mechanics, Equipartition theorem, Mathematics, Chemical Physics (physics.chem-ph), Canonical ensemble, Statistical Mechanics (cond-mat.stat-mech), 010304 chemical physics, Estimator, Computational Physics (physics.comp-ph), Rigid body, 0104 chemical sciences, Numerical integration, symbols, Hamiltonian (quantum mechanics), Physics - Computational Physics, Numerical stability