Concept

Gaussian orbital

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Gaussian orbital

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Quantum molecular master equations

Local electronic properties and adsorption conformations of molecular nanostructures at surfaces

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Ab initio-driven trajectory-based nuclear quantum dynamics in phase space

Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

Bonding and Charge Transfer in Metal-Organic Coordination Networks on Au(111) with Strong Acceptor Molecules

Maximally localized Wannier functions: Theory and applications

Growth and characterization of fullerene nanocrystals on NaCl/Au(111)

The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion

First-Principles Modeling of Optically Active Organic Molecules in Solar Cell Devices and Biological Environments