Publications ( 96 )

Theoretical study of the Ca + − He ionic system with spin–orbit coupling

Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules

FROG: exploiting all-atom Molecular Dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton's QM/MM polarizable embedding scheme

Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water

Experimental and Theoretical Investigations of the Fragmentation of Ethylenediamine Induced by Low-Energy (<10 eV) Electrons

Size Effect in Correlation-Driven Charge Migration in Correlation Bands of Alkyne Chains

Phosphorus, cobalt‐phosphorus, and nickel‐phosphorus clusters: Growth behavior, electronic, and magnetic properties

Observation of Nuclear Wave-Packet Interference in Ultrafast Interatomic Energy Transfer

How Accurately Can DFT Describe Non-valence Anions?

Visualizing screening in noble-metal clusters: static vs. dynamic

Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties

Liquid Water: When Hyperpolarizability Fluctuations Boost and Reshape the Second Harmonic Scattering Intensities

Inviting C5-Trifluoromethylated Pseudoprolines into Collagen Mimetic Peptides

Effects of an external electric field on the electronic properties and optical excitations of germanane and silicane monolayers

Conformational preferences of the flexible galactofuranose sugar in gas-phase

Tight Binding and Density Functional Theory of Tailoring Electronic Properties in Al1−xInxN/AlN/GaN High Electron Mobility Transistors (HEMTs)

First hyperpolarizability of water in bulk liquid phase: long-range electrostatic effects included via the second hyperpolarizability

Chemistry in Acetonitrile–Water Films Induced by Slow (<15 eV) Electrons: Application to the Earth and Space Chemistry

On-the-fly investigation of XUV excited large molecular ions using a high harmonic generation light source

Visualizing the transiently populated closed-state of human HSP90 ATP binding domain