about
Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks.Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channelsMetadynamics as a tool for exploring free energy landscapes of chemical reactions.Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.Acidity Constant (pKa ) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods.First and Second One-Electron Reduction of Lumiflavin in Water-A First Principles Molecular Dynamics Study.Proton shuttles and phosphatase activity in soluble epoxide hydrolase.On the "tertiary structure" of poly-carbenes; self-assembly of sp3-carbon-based polymers into liquid-crystalline aggregates.A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion.A simple coarse-grained model for self-assembling silk-like protein fibers.New methods: general discussion.Non-adiabatic reactions: general discussion.Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics.Adaptive multiscale molecular dynamics of macromolecular fluids.Hydrolysis of cisplatin--a first-principles metadynamics study.Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttle.Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study.A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.Nonlinear reaction coordinate analysis in the reweighted path ensemble.The reweighted path ensemble.Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition.Path finding on high-dimensional free energy landscapes.Local orientational order in liquids revealed by resonant vibrational energy transfer.On the slowdown mechanism of water dynamics around small amphiphiles.Impact of the Ligand Flexibility and Solvent on the O–O Bond Formation Step in a Highly Active Ruthenium Water Oxidation CatalystToward a Practical Method for Adaptive QM/MM SimulationsO2 evolution in the Fenton reactionSelf-assembling cyclic peptides: molecular dynamics studies of dimers in polar and nonpolar solventsFormamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculationsOn the polarity of buckminsterfullerene with a water molecule insideQuantitative Assessment of Force Fields on Both Low-Energy Conformational Basins and Transition-State Regions of the (ϕ-ψ) SpaceDo solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?Acidity constants of lumiflavin from first principles molecular dynamics simulationsComment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)]Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics SimulationsUnraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics studyMicroscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in WaterAdvances in enhanced sampling along adaptive paths of collective variables
P50
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P50
description
hulumtues
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researcher
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wetenschapper
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հետազոտող
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name
Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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type
label
Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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prefLabel
Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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Bernd Ensing
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P1053
E-4968-2017
P106
P21
P31
P3829
P496
0000-0002-4913-3571