Research
Research
Research
Research
639+ open-access research outputs.
Surface hopping (SH) methods are typically employed to simulate ultrafast nonadiabatic processes, but long timescales often remain beyond their reach. To address this, accelerated SH scheme mitigate t…
Autocatalytic processes underlie diverse systems in which replication is triggered at interfaces, including heterogeneous catalysis on solid substrates, enzyme activity at membranes, viral infections,…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field…
Low-temperature hydrocarbon autooxidation involves radical intermediates whose reactivity depends not only on the stereochemistry of the intermediates themselves, but also on that of the transient spe…
We introduce a simulation technique to compute the free energy difference between two hydrate structures of different stoichiometry connected to a reservoir of gas molecules at a prescribed pressure. …
The theory of hyper-Rayleigh scattering optical activity (HRS-OA) spectroscopy has previously been described within the length formulation of the pure electric-dipole and mixed (electric-dipole/magnet…
Aza-BODIPY dimers represent promising molecular systems for efficient triplet-state generation through either intramolecular-singlet fission (iSF) or spin-orbit charge transfer intersystem crossing (S…
We recently introduced a new theoretical description of Landau--Zener--St\"{u}ckelberg--Majorana (LZSM) transitions that accounts for both adiabatic and spin-dephasing losses during sweeps through res…
Exact density-functional theory is reconstructed here from its convex variational structure as two parallel exact ensemble hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation a…
Long-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machine-learning interato…
This work describes a geometric framework on molecular reaction dynamics based on the variational principle, where the Schr{\"o}dinger equation must be solved to ``see'' how a reaction occurs. First, …
Deep learning, a subfield of machine learning, has gained importance in various application areas in recent years. Its growing popularity has led it to enter the natural sciences as well. This has cre…
Neural quantum states (NQS) provide a flexible and highly expressive parameterization of wave functions for strongly correlated problems in quantum chemistry. Despite rapid advances in network archite…
Binding energies (BEs) of adsorbates on interstellar dust grains critically control adsorption, desorption, diffusion, and surface reactivity, and therefore strongly influence astrochemical models of …
Many molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often unclear whether the pr…
Nuclear quantum effects (NQEs) play an essential role in many atomistic systems, yet their explicit inclusion in molecular simulations remains challenging. Path-integral molecular dynamics (PIMD) prov…
Density functional theory (DFT) and linear-response time-dependent density functional theory (LR-TDDFT) rely on an exchange-correlation (xc) approximation that provides not only energy but also its fu…
X-ray absorption near edge structure (XANES) is an essential tool for elucidating the atomic-scale, local three-dimensional (3D) structure of given materials and molecules. The rapid computation of XA…
The spectroscopic fingerprints of vibrationally excited states of astronomical molecules are interesting for multiple reasons. They are excellent temperature probes of the corresponding astronomical r…
The amorphous structure of nanoporous carbon electrodes in supercapacitors complicates the establishment of clear links between electrode geometry and capacitance. In this work, we examine how specifi…
Free open-access publishing with Google Scholar indexing.
Submission Guide →