Publications

Combining stochastic resetting with Metadynamics to speed-up molecular dynamics simulations

Quadratic scaling bosonic path integral molecular dynamics

Fermionic physics from ab initio path integral Monte Carlo simulations of fictitious identical particles

Collective Variables for Conformational Polymorphism in Molecular Crystals

Stochastic Resetting for Enhanced Sampling

Prediction of a Supersolid Phase in High-Pressure Deuterium

Metadynamics of Paths

Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality

Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration

Path integral molecular dynamics for bosons

Hydrogenic Stretch Spectroscopy of Glycine-Water Complexes: Anharmonic Ab Initio Classical Separable Potential Calculations

N2O5 at water surfaces: Binding forces, charge separation, energy accommodation and atmospheric implications

Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3, (H2CO3)2, H2CO3-H2O and isotopologues

Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics

Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems

Trapping and structural characterization of the XNO2NO3-(X = Cl,Br, I) exit channel complexes in the water-mediated X- + N2O5 reactions with cryogenic vibrational spectroscopy

Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications

Formation of Carbonic Acid in Impact of CO2 on Ice and Water

Decomposition of condensed phase energetic materials: Interplay between uni- and bimolecular mechanisms

Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

Calculations predict a stable molecular crystal of N8

First principles prediction of an insensitive high energy density material

First-principles-based reaction kinetics for decomposition of hot, dense liquid TNT from ReaxFF multiscale reactive dynamics simulations

Decomposition mechanisms and dynamics of N 6: Bond orders and partial charges along classical trajectories