Research
Research
Research
Research
339+ open-access research outputs.
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed balanc…
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet su…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimizat…
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…
Quasi-elastic neutron scattering (QENS) probes atomic and molecular motion on length and time scales central to catalysis, energy materials, and gas adsorption. However, conventional analytical fittin…
Personal care formulations often contain synthetic and non-biodegradable ingredients, such as silicone and mineral oils, which can offer a unique performance. However, due to regulations like the EU b…
In this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven {\pi}* resonances we identified in the guanine-cytosine (GC) anion…
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…
Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochast…
We develop a Gaussian process regression enhanced line integral string method to accelerate ring polymer instanton calculations of tunneling rates and tunneling splittings in molecular proton transfer…
Binding energies (BEs) of adsorbates on interstellar dust grains critically control adsorption, desorption, diffusion, and surface reactivity, and therefore strongly influence astrochemical models of …
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer ca…
For glymes of general formula CH3O(CH2CH2O)uCH3, with u = 1, 2, 3, 4, the densities of the (2-propanol + glyme) systems at temperatures ranging from (293.15 to 303.15) K and at pressure 0.1 MPa were d…
Molecular dynamics simulations are widely used to investigate nucleation in first-order phase transitions. Brute-force simulations, though popular, are limited to conditions of high metastability, whe…
Tandem catalysis involves two or more catalysts arranged in proximity within a single reaction vessel, with the aim of synergistically aligning the catalysts' reaction pathways to maximize overall sys…
Molecular conformation in n-alk-1-ynes (CnA) is conventionally simplified to an all-planar structure. We report a comprehensive quantum chemical analysis revealing two near-isoenergetic rotamers at th…
The photocatalytic water-splitting process is thermodynamically challenging and requires catalysts with suitable band structures, as well as the presence of supporting cocatalysts. By considering the …
Accurate prediction of nuclear magnetic resonance (NMR) shielding with machine learning (ML) models remains a central challenge for data-driven spectroscopy. We present atomic variants of the Coulomb …
The mixtures CH$_3$(CH$_2$)$_{u-1}$COO(CH$_2$)$_{v-1}$CH$_3$ ($u=5-13$, $v=1,2$; $u=1,2,3$, $v=3,4$; $u=1,2,4$, $v=5$) + n-alkane have been investigated using experimental data (viscosity and excess m…
Short-range correlations in electrolyte solutions lead to oscillatory profiles of water polarization and ionic concentration at electrode-electrolyte interfaces. The recently developed density-potenti…
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