Publications ( 90 )

Correlation-driven ultrafast charge migration in pyrrole derivatives: the influence of the alkyl group

Competition between ordered morphologies of functionalized silver nanoparticles elucidated by a joint experimental and multiscale theoretical study

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A Portable Data Set for Borophene Growth Modeling with Reactive Neural Network Potentials

Neural Network Atomistic Potential for Pyrophyllite Clay Simulations

Correlation-driven charge migration triggered by infrared multi-photon ionization

Enhancement in the Nonlinear Optical Properties of Silver Nanoprisms through Graphene Oxide Anchoring

Insights into the C-Cl Bond Breaking in Epichlorohydrin Induced by Low Energy (<10 eV) Electrons

Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure

Production of Nitrogen Dioxide, NO2 – , Anion from Dissociative Electron Attachment to Nitromethane below 1 eV and Its Temperature Dependence: Direct vs Dipole Bound Mediated Processes

Orbital magnetism through inverse Faraday effect in metal clusters

Low Energy (<10 eV) Electron Collision with Benzonitrile‐CCl4 Admixture: A Combined Theoretical and Experimental Study

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

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

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