Research
Research
Research
Research
255+ 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…
We introduce sbml4md, a newly developed algorithm implemented as a software package to extract parameters of multimode anharmonic Brownian (MAB) models from molecular dynamics (MD) trajectories for si…
The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations require several pre-proces…
Rare nonadiabatic reactions are a key component of many important molecular processes but are challenging to capture with direct dynamical simulations. In this paper, we combine our recently developed…
Water mediates a broad range of chemical reactions, including proton transfer, bond rearrangement, and conventional radical processes, defining a continuously expanding repertoire of intrinsic reactiv…
In enzymatic recycling or biodegradation of semi-crystalline plastic waste, crystalline spherulites embedded into an amorphous matrix hinder and slow down depolymerisation. When the enzymatic depolyme…
A machine learning (ML) based equivariant neural network for constructing distributed charge models (DCMs) of arbitrary resolution, DCM-net, is presented. DCMs efficiently and accurately model the ani…
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…
In this work, we present Enhanced Representation-Based Sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training datasets for machine-learned interatomic pot…
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image n…
The molecular electrostatic potential (MEP) is a key quantity for describing and predicting intermolecular and ion-molecule interactions. Here, we assess the ability of machine-learning (ML) models to…
The emergence of artificial intelligence (AI) accelerators like NVIDIA Tensor Cores offers new opportunities to speed up tensor-heavy scientific computations. However, applying them to quantum chemist…
We report a femtosecond time-resolved strong-field study of ammonia borane (AB, BH3NH3) following both single and double ionization, revealing ultrafast fragmentation dynamics and hydrogen release. Ma…
Relative Binding Free Energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and limited reliability …
Electrospray thrusters promise compact, high specific impulse propulsion for small spacecraft, yet ground characterization remains confounded by secondary species emission and incomplete diagnostics o…
A unitary coupled-cluster (UCC)-based self-consistent electron propagator theory (EPT) is proposed for the description of electron-detached and electron-attached states. Two practical schemes, termed …
Entangled photons have attracted increasing interest as resources for developing time-resolved spectroscopic techniques. Theoretical studies suggest that their non-classical correlations enable time-r…
Molecular property prediction is fundamental to chemical engineering applications such as solvent screening. We present Socrates-Mol, a framework that transforms language models into empirical Bayesia…
This study presents a detailed, open-source kinetic modelling computational framework for CO2 capture and utilisation using a newly formulated dual-function material (DFM) comprising 15 wt% Ni, 1 wt% …
Biomass-derived hard carbon has become the most promising anode material for sodium-ion batteries (SIBs) due to its high capacity and excellent cycling stability. However, the effects of synthesis par…
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