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Modeling the Effect of the Electrolyte on Standard Reduction Potentials of Polyoxometalates
American Chemical Society | 2018| -
Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces – computational studies with the program ParaGauss
National licenceRoyal Society of Chemistry | 2015| -
Modeling Polaron-Coupled Li Cation Diffusion in V2O5 Cathode Material
American Chemical Society | 2018| -
Hydrogen adsorption on and spillover from Au- and Cu-supported Pt3 and Pd3 clusters: a density functional study
National licenceRoyal Society of Chemistry | 2012| -
Toward a Reliable Energetics of Adsorption at Solvated Mineral Surfaces: A Computational Study of Uranyl(VI) on 2:1 Clay Minerals
American Chemical Society | 2016| -
Metal-Supported Metal Clusters: A Density Functional Study of Pt3 and Pd3
American Chemical Society | 2012| -
DFT Variants for Mixed-Metal Oxides. Benchmarks Using Multi-Center Cluster Models
American Chemical Society | 2018| -
Uranyl adsorption at solvated edge surfaces of 2 : 1 smectites. A density functional study
National licenceRoyal Society of Chemistry | 2015| -
The Structure of LNA:DNA Hybrids from Molecular Dynamics Simulations: The Effect of Locked Nucleotides †
American Chemical Society | 2007| -
O2 Activation and Catalytic Alcohol Oxidation by Re Complexes with Redox-Active Ligands: A DFT Study of Mechanism
American Chemical Society | 2015| -
Damped motion in a two-dimensional double well I. Proton tunneling in a hydrogen bond
National licenceElsevier | 1973| -
Monovalent Cation-Exchanged Natrolites and Their Behavior under Pressure. A Computational Study
American Chemical Society | 2013| -
The SCF-Xα Scattered-Wave Method with Applications to Molecules and Surfaces
Springer Verlag | 1977| -
Single-Hydroxide Bridged Dimers of U and Np Actinyls: A Density Functional Study on Their Existence and Structure in Aqueous Solution
American Chemical Society | 2023|
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