Computational Chemistry
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- 2019
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Mark
Are crystallographic : B-factors suitable for calculating protein conformational entropy?
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- Contribution to journal › Article
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Local Rheology Relation with Variable Yield Stress Ratio across Dry, Wet, Dense, and Dilute Granular Flows
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- Contribution to journal › Article
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Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation
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- Contribution to journal › Article
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Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes
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- Contribution to journal › Article
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Modeling the assembly of oppositely charged lock- and key-colloids
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- Contribution to journal › Article
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Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions
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- Contribution to journal › Article
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Band-selective dynamics in charge-transfer excited iron carbene complexes
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- Contribution to journal › Article
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Dispersion forces in inhomogeneous planarly layered media : A one-dimensional model for effective polarizabilities
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- Contribution to journal › Article
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Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy
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- Contribution to journal › Article
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Molecular insight into carboxylic acid-alkali metal cations interactions : Reversed affinities and ion-pair formation revealed by non-linear optics and simulations
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- Contribution to journal › Article