Research
Research
Research
Research
388+ open-access research outputs.
Action-detected two-dimensional electronic spectroscopy (A-2DES) could potentially be a versatile chemical tool with applicability across a range of photophysical observables such as photocurrent, pho…
We present a theoretical and numerical study of the correlation between electrons and the fermionic $^{13}$C and $^{19}$F nuclei. We use the random-phase approximation (RPA) as a valuable tool in obta…
Near-degenerate electronic structures remain a major challenge for conventional single-reference density functional theory (DFT). To address this problem, we propose time-dependent $\Delta$SCF (TD$\De…
Aqueous solutions of HF and HCl behave very differently at intermediate concentrations: HCl dissociates completely, whereas HF remains only partially dissociated and forms bifluoride (HF$_2^-$). This …
We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as …
In multi-dimensional time-resolved spectroscopic experiments, multiple (more than two) short laser pulses with variable pulse delay times are employed for the time-resolved exploration of the photoind…
A reaction-coordinate--resolved information-theoretic analysis of chemical reactivity is developed using mutual information and partial information decomposition (PID). Along an intrinsic reaction coo…
The Hessian matrix (second derivatives) encodes far richer local curvature of the potential energy surface than energies and forces alone. However, training machine-learning interatomic potentials (ML…
We formulate the weak intramolecular coupling F\"orster resonance energy transfer theory in a form suitable for calculating ultrafast nonlinear response of molecular systems. We introduce a formally e…
Biexcitonic states govern singlet fission, triplet-triplet and exciton-exciton annihilation, yet a unified understanding of how these processes compete within a shared electronic manifold remains elus…
A comparison of the {\it ab initio} calculations using the i-DMFT Method by Di Liu et al. (2025) with benchmark potential curves for three HX(F,Cl,Br) halides shows their inaccuracy in the domain arou…
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…
We present a combined imaginary-time/real-time time-dependent (TD) approach for evaluating linear absorption spectra of open-shell systems at the electron attachment (EA) and ionization potential (IP)…
The training of foundational machine learning interatomic potentials (fMLIPs) relies on diverse databases with energies and forces calculated using ab initio methods. We show that fMLIPs trained on la…
The use of bioceramics as hard tissue substitutes is extensive due to their excellent biocompatible and osteogenic behaviors. Among various bioceramics, Ca-Mg silicates are unique from the viewpoints …
The rates of exciton transfer within dyads of perylene diimide and terrylene diimide connected by oligophenylene bridge units have been shown to deviate significantly from those of F\"{o}rster's reson…
Two-frequency (two-color) laser fields provide a powerful and flexible means for steering molecular dynamics. However, quantitatively reliable and scalable theoretical tools for simulating laser-drive…
We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to Density Functional Th…
The rigorous description of Conical Intersections (CIs) remains the central challenge of non-adiabatic quantum chemistry. While the ``Yarkony Seam'' -- the $(3N-8)$-dimensional manifold of degeneracy …
Traditional x-ray photoelectron spectroscopy (XPS) relies upon a direct mapping between the photoelectron binding energies and the local chemical environment, which is well-characterized by an electro…
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