Research
Research
Research
Research
1,410+ open-access research outputs.
Zero-field (ZF) nuclear magnetic resonance (NMR) spectroscopy probes scalar J-couplings between nuclei while dispensing with large homogeneous magnetic fields, enabling low-cost and geometrically flex…
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…
Retrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-dimensional molecular …
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…
Vibrational wavepacket dynamics in the ground (X) and excited (B) electronic states of iodine under impulsive-pump/broadband-probe excitation are revisited. A method for accurate chirp correction, nec…
Ab initio calculations are fundamentally bottlenecked for large systems by the steep computational scaling of solving self-consistent field (SCF) equations. While machine learning offers potential acc…
We present a Bethe-Salpeter equation (BSE) solver based on a self-consistent $GW$ reference evaluated on the Matsubara frequency axis, referred to as BSE@sc$GW$. The self-consistent $GW$ starting poin…
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 …
We extend our recent work on the cavity-modified spin Zeeman effect of an effective spin-1/2-system[J. Chem. Phys. 163, 174307 (2025)] to a relativistic Jahn-Teller scenario under strong light-matter …
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) D…
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. …
We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is rigorou…
We present a computational platform for modeling chemical reactions in complex molecular environments, focused on ligand-protein binding in drug discovery. The platform implements our new quantum-in-q…
Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software packages.…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ …
Predicting the perceived intensity of odorants remains a fundamental challenge in sensory science due to the complex, non-linear behavior of their response, as well as the difficulty in correlating mo…
Molecular quantum sensors represent a promising frontier for the detection of nuclear magnetic resonance signals and alternating current magnetic fields at the nanoscale, potentially reaching single-p…
In light of major developments over the past decades in both quantum computing and simulations on classical hardware, it is a serious challenge to identify a real-world problem where quantum advantage…
Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating them is challenging bec…
Automating multistep computational chemistry tasks remains challenging because reasoning, workflow specification, software execution, and high-performance computing (HPC) execution are often tightly c…
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