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 …
Coherent state based solutions of the time-dependent Schrödinger equation: hierarchy of approximations to the variational principle
M Werther, SL Choudhury… - International Reviews in …, 2021 - Taylor & Francis
In this review, we give a comprehensive comparison of the most widely used coherent state
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …
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 …
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 …
Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those
involving double-well potential energy surfaces, often requires expensive quantum …
involving double-well potential energy surfaces, often requires expensive quantum …
[HTML][HTML] On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose
goal is improving upon simple, few-dimensional models often employed to explain …
goal is improving upon simple, few-dimensional models often employed to explain …
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 …
[HTML][HTML] Single-hessian thawed gaussian approximation
To alleviate the computational cost associated with on-the-fly ab initio semiclassical
calculations of molecular spectra, we propose the single-Hessian thawed Gaussian …
calculations of molecular spectra, we propose the single-Hessian thawed Gaussian …
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities
Anharmonic effects due to the shape of the molecular potential energy surface far from the
equilibrium geometry are major responsible for the deviations of the actual frequencies of …
equilibrium geometry are major responsible for the deviations of the actual frequencies of …
On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules
Semiclassical (SC) vibrational spectroscopy is a technique capable of reproducing quantum
effects (such as zero-point energies, quantum resonances, and anharmonic overtones) from …
effects (such as zero-point energies, quantum resonances, and anharmonic overtones) from …