Spectroscopy and Quantum Chemical Studies

Abstract Accurate modeling of nonlinear optical responses in semiconductor quantum wells demands repeated, computationally expensive solutions of the Schrödinger equation across wide structural and field parameter spaces. Here we present a physics-informed surrogate framework combining an effective-mass density-matrix…

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Accurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet such quantities can be difficult to compute reliably in strongly interacting systems, such as solutions of ionic species in polar solvents. One…

Accurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet such quantities can be difficult to compute reliably in strongly interacting systems, such as solutions of ionic species in polar solvents. One…

Abstract Following any quantum information processing protocol, it is essential to reset a mixed state of a many-body interacting spin-network to the computational-zero pure state. This task is challenging, both theoretically and experimentally, because of the quantum correlations. There is currently no effective cool…

Additional experimental details, supplementary Raman and THz-Raman spectra, ex- tended NMR data, and nuclear mode displacements of the most prominent Raman modes obtained from DFT.

Plexcitonic assemblies are hybrid materials composed of a plasmonic nanoparticle and molecular or semiconducting emitters whose electronic transitions are strongly coupled to the plasmonic mode. This coupling hybridizes the system modes into upper and lower polariton branches. The interaction strength depends on the n…

This Special Issue is dedicated to honoring the extraordinary scientific career and enduring impact of Professor Henry H [...]

Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions. Via comparison with recent Monte-Carlo (MC) simulation results (J. Forsman et al.…

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The optimized molecular geometries, vibrational frequencies, and both ¹H and ¹³C NMR spectra of (E)-2-(2,4-dihydroxybenzylidene)thiosemicarbazone (1) and (E)-2-[(1H-indol-3-yl)methylene]thiosemicarbazone (2) complexes were investigated using density functional theory (DFT) methods at the HSEh1PBE/6–311++G(d,p) and B3L…

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