[HTML][HTML] On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy

T Begušić, J Vaníček - The Journal of Chemical Physics, 2020 - pubs.aip.org
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 …

Experimental Investigations of Complexes of Some Small Ring Fluorescent Benzo Oxa-Crown Ethers with Alkali Metal Ions in Solution Phase: A Review

N Ghildiyal - Journal of Molecular Structure, 2024 - Elsevier
This review paper focuses on the past and recent investigations carried out in solution state
to determine the complexation chemistry, characterization, stability and photophysical …

Preparation of Reactive Oligo (p-Phenylene Vinylene) Materials for Spatial Profiling of the Chemical Reactivity of Intracellular Compartments.

C Nie, S Li, B Wang, L Liu, R Hu, H Chen… - … (Deerfield Beach, Fla …, 2016 - europepmc.org
An oligo (p-phenylene vinylene) derivative (OPV-pfp) functionalized with pentafluorophenol
active ester is designed and synthesized. The high reactivity of OPV-pfp with biological small …

Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model …

N Negishi, D Yokogawa - The Journal of Chemical Physics, 2024 - pubs.aip.org
Lagrangians of the state-averaged multiconfigurational self-consistent field (SA-MCSCF)
and multistate extended second-order quasidegenerate perturbation theory (MS …

Photophysics of phenol and pentafluorophenol: The role of nonadiabaticity in the optical transition to the lowest bright 1ππ* state

K Rajak, A Ghosh, S Mahapatra - The Journal of Chemical Physics, 2018 - pubs.aip.org
We report multimode vibronic coupling of the energetically low-lying electronic states of
phenol and pentafluorophenol in this article. First principles nuclear dynamics calculations …

Solvent reorganization triggers photo-induced solvated electron generation in phenol

I Sandler, JJ Nogueira, L González - Physical Chemistry Chemical …, 2019 - pubs.rsc.org
The analysis of the absorption spectrum and density of states of a cluster of phenol solvated
with 15 water molecules indicates that the reorganization of the water molecules, facilitating …

Vibronic coupling in the first six electronic states of pentafluorobenzene radical cation: Radiative emission and nonradiative decay

AK Kanakati, S Mahapatra - The Journal of Chemical Physics, 2021 - pubs.aip.org
Nuclear dynamics in the first six vibronically coupled electronic states of pentafluorobenzene
radical cation is studied with the aid of the standard vibronic coupling theory and quantum …

Effects of Ring Fluorination on the Ultraviolet Photodissociation Dynamics of Phenol

GA Cooper, MR Cobbin… - The Journal of Physical …, 2020 - ACS Publications
The dynamics of photoinduced O–H bond fission in five fluorinated phenols (2-fluorophenol,
3-fluorophenol, 2, 6-difluorophenol, 3, 4, 5-trifluorophenol, and pentafluorophenol) have …

Perfluoro effect on the electronic excited states of para-benzoquinone revealed by experiment and theory

J Pereira-da-Silva, M Mendes, F Kossoski… - Physical Chemistry …, 2021 - pubs.rsc.org
We report a comprehensive study on the electronic excited states of tetrafluoro-1, 4-
benzoquinone, through high-resolution vacuum ultraviolet photoabsorption spectroscopy …

Hydrogen bonding effects on vibrational dynamics and photochemistry in selected binary molecular complexes

P Chatterjee, S Biswas, T Chakraborty - Journal of the Indian Institute of …, 2020 - Springer
This brief review presents an overview and analysis of the experimental studies performed
recently in the laboratory of the authors demonstrating the role of hydrogen bonding as a …