Cover Feature: Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation (ChemPhysChem 6/2018).
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- ChemPhysChem, 2018, v. 19, n. 6, p. 667, doi. 10.1002/cphc.201800166
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- Article
Works matching IS 14394235 AND DT 2018 AND VI 19 AND IP 6
Results: 15
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Front Cover: Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality (ChemPhysChem 6/2018).
- Published in:
- ChemPhysChem, 2018, v. 19, n. 6, p. 666, doi. 10.1002/cphc.201800165
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- Publication type:
- Article
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Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 668, doi. 10.1002/cphc.201800164
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- Publication type:
- Article
4
Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular‐Dynamics Simulations.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 774, doi. 10.1002/cphc.201701387
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- Article
5
The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 724, doi. 10.1002/cphc.201701325
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- Article
6
Micropolarity and Hydrogen‐Bond Donor Ability of Environmentally Friendly Anionic Reverse Micelles Explored by UV/Vis Absorption of a Molecular Probe and FTIR Spectroscopy.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 759, doi. 10.1002/cphc.201701264
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- Article
7
High‐Resolution Absorption and Electronic Circular Dichroism Spectra of (<italic>R</italic>)‐(+)‐1‐Phenylethanol. Confident Interpretation Based on the Synergy between Experiments and Computations.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 715, doi. 10.1002/cphc.201701254
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- Article
8
Investigating the Conformation of the Bridged Monosaccharide Levoglucosan.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 766, doi. 10.1002/cphc.201701242
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- Article
9
Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 690, doi. 10.1002/cphc.201701241
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- Publication type:
- Article
10
Photophysics of a UV‐B Filter 4‐Methylbenzylidene Camphor: Intersystem Crossing Plays an Important Role.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 744, doi. 10.1002/cphc.201701230
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11
Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites: NaMO<sub>3−<italic>x</italic></sub>Q<sub><italic>x</italic></sub> (M=Nb, Ta; Q=S, Se, Te).
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- ChemPhysChem, 2018, v. 19, n. 6, p. 703, doi. 10.1002/cphc.201701206
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12
Electrochemical Properties of Boron‐Doped Fullerene Derivatives for Lithium‐Ion Battery Applications.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 753, doi. 10.1002/cphc.201701171
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13
The π‐Tetrel Bond and its Influence on Hydrogen Bonding and Proton Transfer.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 736, doi. 10.1002/cphc.201701136
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- Article
14
Accurate High‐Pressure Measurements of Carbon Monoxide's Electrical Properties.
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- ChemPhysChem, 2018, v. 19, n. 6, p. 784, doi. 10.1002/cphc.201701085
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- Article
15
Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation.
- Published in:
- ChemPhysChem, 2018, v. 19, n. 6, p. 669, doi. 10.1002/cphc.201700339
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- Publication type:
- Article