Publications ( 96 )

Efficient Exploration of High-Dimensional Configuration Spaces for the Generation of Chemical Datasets

The Role of Confined Water in the Emergence of Electrostatic Strong Coupling As Revealed by Nanoseparated Charged Lipid Layers

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

Dielectric permittivity of water confined in stacks of charged lipid layers: Extracting profiles from molecular dynamics simulations using a modified Poisson–Boltzmann equation

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