Research
Research
Research
Research
598+ open-access research outputs.
Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set of photophysical and …
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. …
Nonlinear Four-wave mixing processes are a powerful technique to unravel ultrafast dynamics in solid-state systems. Here, we employ attosecond four-wave mixing spectroscopy with one extreme ultraviole…
Empirical force fields remain the primary tool for large-scale molecular simulation, yet their limited flexibility and transferability often hinder predictive modeling in chemically complex condensed-…
Accurate prediction of acid dissociation constants (p$K_{\rm a}$) and the determination of dominant protonation states is critical in drug discovery, influencing molecular properties such as solubilit…
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…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (…
For most chemists, Kramers' degeneracy refers to the fact that for any radical system, every potential energy surface is at least doubly degenerate (with spin up and spin down, time-reversed solutions…
Covalent organic frameworks (COFs) are promising photocatalysts for solar hydrogen production, yet the most electronically favorable linkages, imines, hydrolyze rapidly in water, creating a stability-…
In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) method. By variationally…
The third and fourth density and acoustic virial coefficients of neon were determined at temperatures between 10 and 5000 K from first principles employing the path-integral Monte Carlo (PIMC) approac…
We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selec…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orb…
This work presents a comprehensive theoretical investigation of key isomers of C2H4N2 using state-of-the-art quantum chemical methods. The objective is to characterize their molecular structures, spec…
We have extended the origin-invariant length gauge (LG(OI)) approach -- originally developed by Caricato and co-workers for optical rotation (OR) and electronic circular dichroism (ECD) -- to vibratio…
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 …
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the numbe…
$\Lambda$-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular $\textit{nuclei}$ induces sma…
In this work, we combine the density functional tight-binding (DFTB) approach with a light-matter Hamiltonian beyond the long-wavelength approximation to propagate the dynamics of vibrational polarito…
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