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- 2023
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Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
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- Contribution to journal › Article
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Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article
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Solvent-Dependent Structural Dynamics in the Ultrafast Photodissociation Reaction of Triiodide Observed with Time-Resolved X-ray Solution Scattering
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- Contribution to journal › Article
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Optimization of Chemical Bonding through Defect Formation and Ordering-The Case of Mg7Pt4Ge4
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- Contribution to journal › Article
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Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
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- Contribution to journal › Article
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Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
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- Contribution to journal › Article
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Electrical Conductance and Thermopower of β-Substituted Porphyrin Molecular Junctions─Synthesis and Transport
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- Contribution to journal › Article
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Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
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- Contribution to journal › Article
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Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
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- Contribution to journal › Article
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An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
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- Contribution to journal › Article