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Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution
American Chemical Society | 2021| -
Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion
American Chemical Society | 2023| -
Exploring the free energy surfaces of clusters using reconnaissance metadynamics
National licenceAmerican Institute of Physics | 2011| -
Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach
American Chemical Society | 2016| -
Size-dependent proton localization in hydrated uracil clusters: A joint experimental and theoretical study
American Institute of Physics | 2019| -
Threshold collision induced dissociation of protonated water clusters
American Institute of Physics | 2023| -
Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations
Royal Society of Chemistry | 2021| -
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Free accessTaylor & Francis Verlag | 2020| -
Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges
American Chemical Society | 2020| -
Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors
Free accessRoyal Society of Chemistry | 2021| -
Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk
American Chemical Society | 2016| -
Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons
National licenceRoyal Society of Chemistry | 2015| -
Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies
American Chemical Society | 2015| -
95Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters
National licenceRoyal Society of Chemistry | 2011|
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