Research
Research
Research
Research
1,184+ open-access research outputs.
Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIP…
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hi…
Chemical reaction engineering is key to industrial might and sustainable chemistry. This will be enabled using smart, efficient catalysts or catalysis ecosystems. This is possible with advanced artifi…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivari…
Aimed at the simulation, design, and interpretation of advanced pulse experiments crossing the boundaries between nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR), including …
Determining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb expl…
The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses …
Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained un…
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum ef…
We study the bimolecular nucleophilic substitution (S$_\mathrm{N}$2) reaction of 1-phenyl-2-trimethylsilylacetylene (PTA) under vibrational strong coupling (VSC) from the perspective of high-level ab …
Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact me…
The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given applicatio…
Accurately capturing electron correlation in large-scale molecular systems remains one of the foremost challenges in quantum chemistry and a primary driver for the development of quantum algorithms. C…
The ability to directly measure radiative-association rate coefficients for reactions between ions and neutral molecules has long challenged chemical physics laboratories, yet radiative association is…
Verdazyl radicals are a versatile class of air-stable organic radicals used in various applications, especially for their magnetic properties. Despite the development of a wide range of verdazyl deriv…
Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across me…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely us…
Equivariant atomistic machine learning models have brought substantial gains in both extrapolation capability and predictive accuracy. Depending on the basis of the space, two distinct types of irredu…
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular, portab…
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