Research
Research
Research
Research
461+ open-access research outputs.
Graph neural network architectures are advantageous for predicting core-electron binding energies which depend on local bond environment effects, as the number of message passing layers defines the to…
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 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 …
The transient diffusion-limited current at a disk electrode following a change in interfacial ion concentration induced by a potential step is analyzed with direct relevance to chronoamperometric meas…
Quantitative spectroscopic detection of dibromomethane, CH$_2$Br$_2$, for environmental monitoring, workplace safety, and exoplanetary studies is limited by the lack of accurate absorption cross-secti…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based …
Advanced photonic materials showing two-photon absorption (2PA) have been widely explored to develop three-dimensional imaging, micro and nanofabrication, all-optical switching, lithography on a nanos…
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…
When the weak-forces producing parity-violating effects are taken into account, there is a tiny energy difference between the total electronic energies of two enantiomers ($\Delta E_{PV}$), which migh…
In this work, we investigated the influence of base pairing and {\pi}-{\pi} stacking interactions on electron attachment induced shape resonances in the adenine-thymine (AT) base pair. Resonance posit…
Radiative transfer in absorbing-scattering media requires solving a transport equation across a spectral domain with 10^5 - 10^6 molecular absorption lines. Line-by-line (LBL) computation is prohibiti…
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…
Digital sensing faces challenges in developing sustainable methods to extend the applicability of customized e-noses to complex body odor volatilome (BOV). To address this challenge, we developed MORE…
The diminished Sombor index $(DSO)$ of a graph $G$, introduced by Rajathagiri, is defined as $$DSO(G)=\sum_{uv\in E}\frac{\sqrt{d_u^2+d_v^2}}{d_u+d_v},$$ where $d_u$ and $d_v$ are the degrees of verti…
We use sub-Doppler optical-optical double-resonance (OODR) spectroscopy with a 3.3 ${\mu}$m single-frequency pump and a cavity-enhanced 1.65 ${\mu}$m comb probe to measure 33 ladder-type (3${\nu}$${_3…
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…
Two-pulse correlation experiments performed using pulses of different intensities on Pd(111) with different CO coverages showed that the CO photodesorption probability depends on whether the strong or…
The coherent-state initial-value representation (IVR) for the semi-classical real-time propagator of a quantum system, developed by Herman and Kluk (HK), is widely used in computational studies of che…
Marcus theory is the workhorse of theoretical chemistry for predicting the rates of charge and energy transfer. Marcus theory overwhelmingly agrees with experiment -- both in terms of electron transfe…
Aqueous alkylamine mixtures are studied by computer simulations in order to understand the microscopic origin of the water rich side prominent x-ray scattering pre-peaks reported in a recent study. Th…
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