UV photoinduced dynamics of conformer-resolved aromatic peptides
S Soorkia, C Jouvet, G Grégoire - Chemical reviews, 2019 - ACS Publications
A detailed understanding of radiative and nonradiative processes in peptides containing an
aromatic chromophore requires the knowledge of the nature and energy level of low-lying …
aromatic chromophore requires the knowledge of the nature and energy level of low-lying …
Assessment of approximate coupled-cluster and algebraic-diagrammatic-construction methods for ground-and excited-state reaction paths and the conical …
D Tuna, D Lefrancois, Ł Wolański… - Journal of Chemical …, 2015 - ACS Publications
As a minimal model of the chromophore of rhodopsin proteins, the penta-2, 4-dieniminium
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …
Structure and dynamic role of conical intersections in the πσ*-mediated photodissociation reactions
Conical intersection as a dynamic funnel in nonadiabatic transition dictates many important
chemical reaction outputs such as reaction rates, yields, and energy disposals especially for …
chemical reaction outputs such as reaction rates, yields, and energy disposals especially for …
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
Challenging the basis of our chemical intuition, recent experimental evidence reveals the
presence of a new type of intrinsic fluorescence in biomolecules that exists even in the …
presence of a new type of intrinsic fluorescence in biomolecules that exists even in the …
Toward understanding optical properties of amyloids: a reaction path and nonadiabatic dynamics study
Amyloids have unique structural, chemical, and optical properties. Although much
theoretical effort has been directed toward understanding amyloid nucleation, the …
theoretical effort has been directed toward understanding amyloid nucleation, the …
Fragmentation mechanism of UV-excited peptides in the gas phase
We present evidence that following near-UV excitation, protonated tyrosine-or
phenylalanine–containing peptides undergo intersystem crossing to produce a triplet …
phenylalanine–containing peptides undergo intersystem crossing to produce a triplet …
Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study
M Sapunar, A Ponzi, S Chaiwongwattana… - Physical Chemistry …, 2015 - pubs.rsc.org
The excitation wavelength dependent photodynamics of pyrrole are investigated by
nonadiabatic trajectory-surface-hopping dynamics simulations based on time dependent …
nonadiabatic trajectory-surface-hopping dynamics simulations based on time dependent …
Experimental and theoretical study on the excited-state dynamics of ortho-, meta-, and para-methoxy methylcinnamate
Y Miyazaki, K Yamamoto, J Aoki, T Ikeda… - The Journal of …, 2014 - pubs.aip.org
The S 1 state dynamics of methoxy methylcinnamate (MMC) has been investigated under
supersonic jet-cooled conditions. The vibrationally resolved S 1-S 0 absorption spectrum …
supersonic jet-cooled conditions. The vibrationally resolved S 1-S 0 absorption spectrum …
Secondary structures in phe-containing isolated dipeptide chains: laser spectroscopy vs quantum chemistry
Y Loquais, E Gloaguen, S Habka… - The Journal of …, 2015 - ACS Publications
The intrinsic conformational landscape of two phenylalanine-containing protein chain
models (-Gly-Phe-and-Ala-Phe-sequences) has been investigated theoretically and …
models (-Gly-Phe-and-Ala-Phe-sequences) has been investigated theoretically and …
A Strategy for Modeling Nonstatistical Reactivity Effects: Combining Chemical Activation Estimates with a Vibrational Relaxation Model
The kinetics of many chemical reactions can be readily explained with a statistical approach,
for example, using a form of transition state theory and comparing calculated Gibbs energies …
for example, using a form of transition state theory and comparing calculated Gibbs energies …