Research
Research
Research
Research
221+ open-access research outputs.
The transition from gaseous precursors to nascent solid particles and their subsequent structural maturation were investigated in single-pulse shock-tube experiments using ex situ Fourier-transform in…
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…
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concentration has remained …
We simulate a third-order nonlinear signal in a pump-probe spectroscopy from the interference between first- and second-order wavepackets (WPs), as well as from a state-to-state transition for Stokes …
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular dynamic…
Determining the chemical structure for a single molecule on surface from spectroscopic data represents a challenging high-dimensional inverse problem. Tip-enhanced Raman spectroscopy (TERS) enables ch…
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…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivari…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria…
The lowest-frequency Raman mode of water, observed through depolarized light scattering or optical Kerr effect techniques, is routinely used to track dynamic changes in water molecules near ions or bi…
Stimulated Raman scattering (SRS) microscopy offers great potential to surpass fluorescent-based approaches, owing to the sharp linewidth of Raman vibrations amenable to super-multiplex cell imaging, …
We present a multiscale quantum mechanics/classical (QM/MM) approach for modeling surface-enhanced infrared absorption (SEIRA) spectra of molecules adsorbed on plasmonic nanostructures. The molecular …
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their n…
Under cold compression, hydrogen bonding was considered to dominate intermolecular interaction during the ionization of ammonia. Here, we provide experimental and theoretical evidence of intermolecula…
Accurate and efficient simulation of infrared (IR) and Raman spectra is essential for molecular identification and structural analysis. Traditional quantum chemistry methods based on the harmonic appr…
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This ap…
Strain-level identification of viruses is critical for effective public health responses to potential outbreaks, yet current diagnostic methods often lack the necessary speed or sensitivity. Surface-e…
The experimental realization of strong light-matter coupling with molecules initiated the rapidly evolving field of molecular polaritonics. Most studies focus on how exciton polaritons, which combine …
Photosynthesis relies on a network of chlorophyll-like molecules which together lead to efficient long-range energy funneling. Evidence at cryogenic temperatures suggests that mechanistic details of e…
Short carbon atomic wires, the prototypes of the lacking carbon allotrope carbyne, represent the fundamental one-dimensional system and the first stage in carbon nanostructure growth, which still exhi…
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