Research
Research
Research
Research
5,116+ open-access research outputs.
Several recent methods have shown that it is possible to compute rate constants of very slow biomolecular processes using simulations where a time-dependent bias is added along one or several collecti…
The transition from gaseous precursors to nascent solid particles and their subsequent structural maturation were investigated in single-pulse shock-tube experiments using ex situ Fourier-transform in…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protoco…
Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set of photophysical and …
Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predic…
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables su…
Electronic final states generated by sudden changes of the Hamiltonian are studied here, with emphasis on nuclear charge variation in $\beta$ decay. A $\lambda$-parametrized family $\hat H(\lambda)$ t…
Binary mixtures of two dimensional, site-based models of alcohols are investigated by computer simulations, with a focus on ideal mixing, local clustering and miscibility trends. Four representative s…
The performance of a quadrupole mass filter (QMF) is highly sensitive to deviations from ideal electrode geometry. In this work, we investigate the effect of small inward and outward tilting of cylind…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In cata…
Autocatalytic processes underlie diverse systems in which replication is triggered at interfaces, including heterogeneous catalysis on solid substrates, enzyme activity at membranes, viral infections,…
We employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei. We consider physical situations emerging in the regime of stro…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-re…
The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as…
The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical …
In this work, we develop a theoretical description of the collective behavior of interacting dipolar planar rotors by using time independent perturbation theory and a small angle quadratic approximati…
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system…
An iterative optimization algorithm with MD simulations in the loop is developed and applied to optimize Lennard-Jones (LJ) parameters specific for liquid tri-n-butyl phosphate (TBP). The optimiza…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to oth…
The origin of enhanced reactivity in aqueous microdroplets remains debated, with interfacial electric fields (IEFs) often invoked as catalytic drivers. Here, we provide a quantum-mechanical, spatially…
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