The hydrogen bond: A hundred years and counting
S Scheiner - Journal of the Indian Institute of Science, 2020 - Springer
Since its original inception, a great deal has been learned about the nature, properties, and
applications of the H-bond. This review summarizes some of the unexpected paths that …
applications of the H-bond. This review summarizes some of the unexpected paths that …
Excited-state dynamics of 3-hydroxychromone in gas phase
L Zhao, X Geng, J Wang, Y Liu, W Yan, Z Xu… - Physical Chemistry …, 2024 - pubs.rsc.org
In recent years, 3-hydroxychromone (3-HC) and its derivatives have attracted much interest
for their applications as molecular photoswitches and fluorescent probes. A clear …
for their applications as molecular photoswitches and fluorescent probes. A clear …
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation
JJ Talbot, M Head-Gordon, SJ Cotton - Molecular Physics, 2023 - Taylor & Francis
The primary computational challenge when simulating nonadiabatic ab initio molecular
dynamics is the unfavourable compute costs of electronic structure calculations with …
dynamics is the unfavourable compute costs of electronic structure calculations with …
Optimal control of photodissociation of phenol using genetic algorithm
N Giri, S Mahapatra - The Journal of Chemical Physics, 2022 - pubs.aip.org
Photodissociation dynamics of the OH bond of phenol is studied with an optimally shaped
laser pulse. The theoretical model consists of three electronic states (the ground electronic …
laser pulse. The theoretical model consists of three electronic states (the ground electronic …
Optimal control of N–H photodissociation of pyridinyl
M Alamgir, S Mahapatra - The Journal of Chemical Physics, 2024 - pubs.aip.org
The N–H photodissociation dynamics of the pyridinyl radical upon continuous excitation to
the optically bright, first excited ππ* electronic state by an ultra-violet (UV) laser pulse has …
the optically bright, first excited ππ* electronic state by an ultra-violet (UV) laser pulse has …
Extension of natural reaction orbital approach to multiconfigurational wavefunctions
S Ebisawa, T Tsutsumi, T Taketsugu - The Journal of Chemical Physics, 2022 - pubs.aip.org
Recently, we proposed a new orbital analysis method, natural reaction orbital (NRO), which
automatically extracts orbital pairs that characterize electron transfer in reaction processes …
automatically extracts orbital pairs that characterize electron transfer in reaction processes …