A perspective on the investigation of spectroscopy and kinetics of complex molecular systems with semiclassical approaches
In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …
A semiclassical framework for mixed quantum classical dynamics
Semiclassical (SC) approximations for quantum dynamic simulations in complex chemical
systems range from rigorously accurate methods that are computationally expensive to …
systems range from rigorously accurate methods that are computationally expensive to …
Simulation of electronic structure Hamiltonians using quantum computers
Over the last century, a large number of physical and mathematical developments paired
with rapidly advancing technology have allowed the field of quantum chemistry to advance …
with rapidly advancing technology have allowed the field of quantum chemistry to advance …
Direct chemical dynamics simulations
S Pratihar, X Ma, Z Homayoon… - Journal of the …, 2017 - ACS Publications
In a direct dynamics simulation, the technologies of chemical dynamics and electronic
structure theory are coupled so that the potential energy, gradient, and Hessian required …
structure theory are coupled so that the potential energy, gradient, and Hessian required …
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …
the solvation process of molecules in water at the nuclear quantum mechanical level with …
Semiclassical “Divide-and-Conquer” method for spectroscopic calculations of high dimensional molecular systems
A new semiclassical “divide-and-conquer” method is presented with the aim of
demonstrating that quantum dynamics simulations of high dimensional molecular systems …
demonstrating that quantum dynamics simulations of high dimensional molecular systems …
Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
The interpretation of molecular vibrational spectroscopic signals in terms of atomic motion is
essential to understand molecular mechanisms and for chemical characterization. The …
essential to understand molecular mechanisms and for chemical characterization. The …
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we
have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation …
have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation …
[HTML][HTML] Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of …
A full-dimensional, permutationally invariant potential energy surface (PES) for the glycine
amino acid is reported. A precise fit to energies and gradients calculated at the density …
amino acid is reported. A precise fit to energies and gradients calculated at the density …
On-the-fly ab initio semiclassical calculation of glycine vibrational spectrum
We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine,
calculated by Fourier transform of the wavepacket correlation function. It is based on a …
calculated by Fourier transform of the wavepacket correlation function. It is based on a …