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1Academic Journal
المؤلفون: Massimo Bocus, Louis Vanduyfhuys, Frank De Proft, Bert M. Weckhuysen, Veronique Van Speybroeck
المصدر: JACS Au, Vol 2, Iss 2, Pp 502-514 (2022)
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2691-3704
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2Academic Journal
مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, thereby dramatically increasing, large activation barriers, free energy surfaces, free energy calculation, 2d cof stacking, specific umbrella parameter, optimal grid refinement, underpin many physical, work introduces ogre, umbrella sampling, optimal collection, many developments, many chemical, typically lacking, three metrics, systematically determine, systematic construction, shallow minima, several tools, python package, proton hopping, particularly suited, often complicated
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3Academic Journal
المؤلفون: Massimo Bocus (7246757), Louis Vanduyfhuys (1951726), Frank De Proft (7474127), Bert M. Weckhuysen (1317540), Veronique Van Speybroeck (7359878)
مصطلحات موضوعية: Biophysics, Biochemistry, Evolutionary Biology, Infectious Diseases, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, rate enhancement disappears, protic guest molecules, hydronium ion occurs, fully solvated regime, free energy surface, despite extensive research, realistic operating conditions, elusive arenium ion, important industrial reaction, aromatic electrophilic substitution, catalyzed benzene ethylation, benzene ethylation, reaction conditions, elusive intermediates, electrophilic attack, aromatic ring, benzene ring, reaction mechanism, reaction intermediates, key reaction, wheland complex
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4
المؤلفون: Pascal G. Yot, Kyung Ho Cho, Jong-San Chang, Ji Sun Lee, Louis Vanduyfhuys, Dominique Granier, Jelle Wieme, Paul Iacomi, Veronique Van Speybroeck, Guillaume Maurin, Pierre Fertey
المساهمون: Université de Montpellier (UM), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Universiteit Gent = Ghent University [Belgium] (UGENT), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS)
المصدر: Chemical Science
Chemical Science, The Royal Society of Chemistry, 2021, ⟨10.1039/D1SC00205H⟩
CHEMICAL SCIENCEمصطلحات موضوعية: Work (thermodynamics), Molecular spring, 02 engineering and technology, Porosimetry, General Chemistry, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Energy storage, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Hysteresis, Chemistry, Chemical physics, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [CHIM.CRIS]Chemical Sciences/Cristallography, Metal-organic framework, 0210 nano-technology, Porous medium, Single crystal, ComputingMilieux_MISCELLANEOUS
وصف الملف: application/pdf
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5
المؤلفون: Jelle Wieme, Guillaume Maurin, Veronique Van Speybroeck, Michel Waroquier, Steven Vandenbrande, Louis Vanduyfhuys, Sven Rogge
المصدر: Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
Nature Communications
NATURE COMMUNICATIONSمصطلحات موضوعية: STRUCTURAL TRANSITION, MIL-53, DYNAMICS, State variable, Materials science, Stimuli responsive, media_common.quotation_subject, FLEXIBILITY, Science, General Physics and Astronomy, Stable equilibrium, HIGH-PRESSURE BEHAVIOR, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, General Biochemistry, Genetics and Molecular Biology, Force field (chemistry), Article, symbols.namesake, METAL-ORGANIC FRAMEWORKS, NEGATIVE GAS-ADSORPTION, Porosity, lcsh:Science, media_common, Multidisciplinary, Variables, General Chemistry, 021001 nanoscience & nanotechnology, SIMULATIONS, 0104 chemical sciences, Thermodynamic potential, MODEL, Physics and Astronomy, Chemical physics, Helmholtz free energy, symbols, FORCE-FIELD, lcsh:Q, 0210 nano-technology
وصف الملف: application/pdf
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6
المؤلفون: Louis Vanduyfhuys, Ruben Demuynck, Sven Rogge, Michel Waroquier, Jelle Wieme, Veronique Van Speybroeck
المصدر: Journal of Chemical Theory and Computation
JOURNAL OF CHEMICAL THEORY AND COMPUTATIONمصطلحات موضوعية: MIL-53, Technology and Engineering, FLEXIBILITY, Monte Carlo method, BASIS-SET, Thermodynamic integration, 02 engineering and technology, PRESSURE, 010402 general chemistry, 01 natural sciences, Force field (chemistry), Article, Free energy perturbation, Molecular dynamics, MONTE-CARLO, NEGATIVE GAS-ADSORPTION, Physical and Theoretical Chemistry, TEMPERATURE, Simulation, Basis set, Chemistry, Metadynamics, INDUCED STRUCTURAL TRANSITIONS, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Computer Science Applications, RARE EVENTS, FORCE-FIELD, Umbrella sampling, 0210 nano-technology, Biological system
وصف الملف: application/pdf
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7
المؤلفون: Veronique Van Speybroeck, Stefan A. F. Nastase, Kristof De Wispelaere, Louis Vanduyfhuys, C. Richard A. Catlow, Andrew J. Logsdail, Pieter Cnudde
المصدر: ACS Catalysis
ACS CATALYSISمصطلحات موضوعية: TO-HYDROCARBONS REACTION, Technology and Engineering, Induction period, DIMETHYL ETHER, 010402 general chemistry, PROTON, 01 natural sciences, Catalysis, metadynamics, H-Y, Molecular dynamics, chemistry.chemical_compound, METHOXYLATION, Computational chemistry, Dimethyl ether, zeolite, acidity, methanol-to-hydrocarbons, methanol, biology, ZEOLITES, 010405 organic chemistry, Metadynamics, Active site, General Chemistry, REACTIVITY, NMR, 0104 chemical sciences, CONVERSION, chemistry, biology.protein, Methanol, methylation, ZSM-5, Research Article
وصف الملف: application/pdf
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8
المؤلفون: Louis Vanduyfhuys, Karen Dedecker, Pieter Cnudde, Richard Hoogenboom, Bart Verbraeken, Saron Catak, Kristof Van Hecke, Veronique Van Speybroeck, Elias Van Den Broeck, Toon Verstraelen, Valentin Victor Jerca
المصدر: MACROMOLECULES
Macromoleculesمصطلحات موضوعية: Polymers and Plastics, PREDICTION, Radical polymerization, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Ring-opening polymerization, Inorganic Chemistry, DENSITY-FUNCTIONAL THEORY, RATE, Polymer chemistry, Materials Chemistry, Alkyl, chemistry.chemical_classification, SOLVENT, FREE-RADICAL POLYMERIZATION, PROPAGATION RATE, Organic Chemistry, Cation π, Cationic polymerization, 021001 nanoscience & nanotechnology, SIMULATIONS, 0104 chemical sciences, Solvent, POLY(2-OXAZOLINE)S, Chemistry, chemistry, Polymerization, Density functional theory, COMPLEXES, 0210 nano-technology, COEFFICIENTS
وصف الملف: application/pdf
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9
المؤلفون: Karen Dedecker, Pieter Cnudde, Simon Bailleul, Michel Waroquier, Louis Vanduyfhuys, Veronique Van Speybroeck
المصدر: Journal of Catalysis
JOURNAL OF CATALYSISمصطلحات موضوعية: REACTION-MECHANISM, Reaction mechanism, Enhanced sampling, TO-OLEFINS CONVERSION, Ab initio, HYDROCARBON FORMATION, Molecular dynamics, 010402 general chemistry, 01 natural sciences, Chemical reaction, DFT, Catalysis, Reaction rate, Chemical kinetics, Reaction rate constant, RATE CONSTANTS, Computational chemistry, ZEOLITE H-ZSM-5, Physical and Theoretical Chemistry, FREE-ENERGY CALCULATIONS, 010405 organic chemistry, Chemistry, Ethene methylation, 0104 chemical sciences, CO-REACTION, Physics and Astronomy, MOLECULAR-DYNAMICS, FORCE-FIELD, ZSM-5, CHEMICAL ACCURACY, Collective variables
وصف الملف: application/pdf
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10
المؤلفون: Guillaume Maurin, Louis Vanduyfhuys
المساهمون: Center for molecular modeling, Universiteit Gent = Ghent University [Belgium] (UGENT), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC)
المصدر: Advanced Theory and Simulations
Advanced Theory and Simulations, Wiley, 2019, 2 (11), pp.1900124. ⟨10.1002/adts.201900124⟩مصطلحات موضوعية: Statistics and Probability, Numerical Analysis, Multidisciplinary, Materials science, Vapor pressure, Thermodynamics, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 7. Clean energy, 01 natural sciences, Methane, 0104 chemical sciences, chemistry.chemical_compound, Adsorption, chemistry, Modeling and Simulation, Selective adsorption, Desorption, Carbon dioxide, [CHIM]Chemical Sciences, Metal-organic framework, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS, Phase diagram
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11
المؤلفون: Louis Vanduyfhuys, Veronique Van Speybroeck
المصدر: Communications Physics
Communications Physics, Vol 2, Iss 1, Pp 1-10 (2019)
COMMUNICATIONS PHYSICSمصطلحات موضوعية: Materials science, Vapor pressure, SOLIDS, General Physics and Astronomy, lcsh:Astrophysics, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Thermal expansion, Methane, METAL-ORGANIC FRAMEWORKS, chemistry.chemical_compound, Adsorption, Negative thermal expansion, lcsh:QB460-466, Porosity, 021001 nanoscience & nanotechnology, lcsh:QC1-999, 0104 chemical sciences, MODEL, Thermodynamic model, Physics and Astronomy, chemistry, 13. Climate action, Chemical physics, ORIGINS, MECHANICS, FORCE-FIELD, Metal-organic framework, THERMAL-EXPANSION, 0210 nano-technology, lcsh:Physics, QUICKFF
وصف الملف: application/pdf
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12
المؤلفون: Sven Rogge, Guillaume Maurin, Pascal G. Yot, Jong-San Chang, Michel Waroquier, Louis Vanduyfhuys, Su-Kyung Lee, Veronique Van Speybroeck, Jelle Wieme
المساهمون: Center for molecular modeling, Universiteit Gent = Ghent University [Belgium] (UGENT), School of Physics [UNSW Sydney] (UNSW), University of New South Wales [Sydney] (UNSW), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology
المصدر: JOURNAL OF MATERIALS CHEMISTRY A
Journal of Materials Chemistry A
Journal of Materials Chemistry A, Royal Society of Chemistry, 2019, ⟨10.1039/C9TA01586H⟩مصطلحات موضوعية: STRUCTURAL TRANSITION, Materials science, MOLECULAR-DYNAMICS SIMULATIONS, ADSORPTION, Coordination polymer, FLEXIBILITY, BREATHING BEHAVIOR, 02 engineering and technology, PRESSURE, Force field (chemistry), MOFS, Molecular dynamics, chemistry.chemical_compound, Adsorption, COORDINATION POLYMER, General Materials Science, Volume contraction, ComputingMilieux_MISCELLANEOUS, Mechanical energy, Atmospheric pressure, STABILITY, Renewable Energy, Sustainability and the Environment, General Chemistry, 021001 nanoscience & nanotechnology, chemistry, Physics and Astronomy, Chemical physics, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], FORCE-FIELD, Metal-organic framework, 0210 nano-technology
وصف الملف: application/pdf
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13
المؤلفون: Ruben Demuynck, Ruben Goeminne, Michel Waroquier, Steven Vandenbrande, Sven Rogge, Veronique Van Speybroeck, Louis Vanduyfhuys, Juan José Gutiérrez-Sevillano, Toon Verstraelen
المصدر: Advanced Theory and Simulations
ADVANCED THEORY AND SIMULATIONSمصطلحات موضوعية: Statistics and Probability, MIL-53, breathing, osmotic ensemble, FLEXIBILITY, POTENTIALS, chemistry.chemical_element, Nanotechnology, 02 engineering and technology, PRESSURE, gas adsorption, dynamics models, 010402 general chemistry, 01 natural sciences, Force field (chemistry), Methane, MOFS, Hybrid Monte Carlo, chemistry.chemical_compound, Molecular dynamics, Adsorption, METHANE, hybrid Monte Carlo/molecular, DESIGN, phase, metal-organic frameworks, Numerical Analysis, Multidisciplinary, Argon, Nanoporous, 021001 nanoscience & nanotechnology, SIMULATIONS, 0104 chemical sciences, Chemistry, chemistry, Physics and Astronomy, Modeling and Simulation, FORCE-FIELD, Metal-organic framework, STRUCTURAL TRANSITIONS, 0210 nano-technology, transitions
وصف الملف: application/pdf
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14
المؤلفون: Alexander E J Hoffman, Veronique Van Speybroeck, Sven Rogge, Louis Vanduyfhuys, Jelle Wieme
المصدر: Zeitschrift für Kristallographie-Crystalline Materials
Z. Krist.-Cryst. Mater.مصطلحات موضوعية: DYNAMICS, Technology and Engineering, phase transformation, Materials science, Terahertz radiation, TRANSITIONS, 02 engineering and technology, Soft modes, 010402 general chemistry, 01 natural sciences, Heat capacity, Molecular physics, Thermal expansion, Inorganic Chemistry, METAL-ORGANIC FRAMEWORKS, symbols.namesake, Phase (matter), General Materials Science, density-functional theory, Bulk modulus, thermodynamic properties, Science General, 021001 nanoscience & nanotechnology, Condensed Matter Physics, vibrational spectroscopy, 0104 chemical sciences, Helmholtz free energy, Molecular vibration, symbols, 0210 nano-technology
وصف الملف: application/pdf
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15
المؤلفون: Jelle Wieme, Aran Lamaire, Veronique Van Speybroeck, Steven Vandenbrande, Venkat Kapil, Louis Vanduyfhuys
المصدر: ACS APPLIED MATERIALS & INTERFACES
ACS Applied Materials & Interfacesمصطلحات موضوعية: heat capacity, 02 engineering and technology, high h-2 adsorption, gas adsorption, 7. Clean energy, 01 natural sciences, Heat capacity, Thermal expansion, GAS-STORAGE, Thermal engineering, THIN-FILM, General Materials Science, thermal conductivity, thermal engineering, metal-organic frameworks, PART II, CONDUCTIVITY, IRREVERSIBLE-PROCESSES, irreversible-processes, 021001 nanoscience & nanotechnology, Chemistry, HIGH H-2 ADSORPTION, 0210 nano-technology, Research Article, Materials science, Technology and Engineering, pore-size, force-field, Nanotechnology, part ii, 010402 general chemistry, methane storage, METHANE STORAGE, gas-storage, hydrogen storage, Thermal conductivity, Adsorption, Thermodynamic cycle, Thermal, Thermal stability, thermal expansion, PORE-SIZE, HYDROGEN STORAGE, 0104 chemical sciences, thin-film, 13. Climate action, FORCE-FIELD, metal−organic frameworks, conductivity, molecular simulations
وصف الملف: application/pdf
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16
المصدر: MOLECULAR SIMULATION
مصطلحات موضوعية: MIL-53, DYNAMICS, thermodynamic model, Phase transition, ADSORPTION, osmotic ensemble, breathing, General Chemical Engineering, chemistry.chemical_element, Thermodynamics, Force field (chemistry), Xenon, Adsorption, THERMODYNAMICS, Molecule, General Materials Science, TEMPERATURE, metal-organic frameworks, INDUCED STRUCTURAL TRANSITIONS, General Chemistry, Interaction energy, Condensed Matter Physics, Physics and Astronomy, chemistry, Mean field theory, Modeling and Simulation, FORCE-FIELD, Metal-organic framework, flexible frameworks, Information Systems
وصف الملف: application/pdf
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17
المؤلفون: Ruben Demuynck, Veronique Van Speybroeck, Louis Vanduyfhuys, Kristof De Wispelaere, Michel Waroquier, Chiara Caratelli, Julianna Hajek
المصدر: CHEMICAL SCIENCE
Chemical Scienceمصطلحات موضوعية: Materials science, ADVANCED MOLECULAR-DYNAMICS, Coordination number, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Molecular dynamics, Molecule, Zirconium, STABILITY, Hydrogen bond, DEFECTIVE UIO-66, General Chemistry, FREE-ENERGY, 021001 nanoscience & nanotechnology, COMPUTATIONAL CHEMISTRY, ZEOLITE CATALYSIS, 0104 chemical sciences, Chemistry, SOFT POROUS CRYSTALS, RARE EVENTS, chemistry, Physics and Astronomy, Chemical physics, LINKER DEFECTS, ACTIVE-SITES, Metal-organic framework, Umbrella sampling, 0210 nano-technology, Linker
وصف الملف: application/pdf
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18
المؤلفون: Robert G. Bell, Benjamin J. Bucior, C. Richard A. Catlow, Furio Corà, Marta Corno, Kristof De Wispelaere, Massimo Delle Piane, Luis Gómez-Hortigüela, Emiel J.M. Hensen, Guanna Li, Chong Liu, Guillaume Maurin, Evgeny A. Pidko, Naseem A. Ramsahye, Roderigh Rohling, Rutger A. van Santen, German Sastre, Randall Q. Snurr, Piero Ugliengo, Veronique Van Speybroeck, Louis Vanduyfhuys, Hongda Zhang
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19
المساهمون: Catlow, Richard A., Van Speybroeck, Veronique, van Santen, Rutger
المصدر: Modelling and simulation in the science of micro-and Meso-Porous materials
مصطلحات موضوعية: Physics, Molecular dynamics, 010405 organic chemistry, Nanoporous, H-theorem, Phase space, Anharmonicity, Maximum entropy thermodynamics, Statistical physics, 010402 general chemistry, Vibrational entropy, 01 natural sciences, 0104 chemical sciences
وصف الملف: application/pdf
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20
المؤلفون: Louis Vanduyfhuys, Michel Waroquier, Ruben Demuynck, Karen Dedecker, Veronique Van Speybroeck, Sven Rogge, Jelle Wieme
المصدر: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Journal of Chemical Theory and Computationمصطلحات موضوعية: MIL-53, Phase transition, Technology and Engineering, FLEXIBILITY, MARKOV STATE MODELS, Thermodynamic integration, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Force field (chemistry), Article, Molecular dynamics, REPLICA-EXCHANGE, SITU, Physical and Theoretical Chemistry, Markov chain, CONSTRUCTION, Sampling (statistics), Statistical model, 021001 nanoscience & nanotechnology, BREATHING TRANSITIONS, 0104 chemical sciences, Computer Science Applications, Chemistry, MECHANICS, FORCE-FIELD, Umbrella sampling, 0210 nano-technology, Biological system
وصف الملف: application/pdf
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