Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Ultraviolet Photodissociation of Proteinogenic Amino Acids
B Moore, K Mahoney, MF Zeng… - Journal of the …, 2023 - ACS Publications
The ultraviolet photochemistry of the amino acids glycine, leucine, proline, and serine in
their neutral forms was investigated using parahydrogen matrix-isolation spectroscopy …
their neutral forms was investigated using parahydrogen matrix-isolation spectroscopy …
Nonadiabatic decomposition of gas-phase RDX through conical intersections: an ONIOM-CASSCF study
Topographical exploration of nonadiabatically coupled ground-and excited-electronic-state
potential energy surfaces (PESs) of the isolated RDX molecule was performed using the …
potential energy surfaces (PESs) of the isolated RDX molecule was performed using the …
Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method
M Eckert-Maksić, M Vazdar, M Ruckenbauer… - Physical Chemistry …, 2010 - pubs.rsc.org
The short-time photodynamics (2 ps) of formamide embedded into an Ar matrix starting from
the low-lying singlet excited S1 (n0π*) and S2 (ππ*) states were explored using a …
the low-lying singlet excited S1 (n0π*) and S2 (ππ*) states were explored using a …
Experimental and theoretical study of the pyrrole cluster photochemistry: closing the πσ* dissociation pathway by complexation
Photolysis of size selected pyrrole clusters has been investigated and compared to the
photolysis of an isolated pyrrole molecule. Experimentally, size distributions of different …
photolysis of an isolated pyrrole molecule. Experimentally, size distributions of different …
Role of Triplet States in the Photolysis of Proteogenic Amino Acids
This investigation delves into the UV photodissociation of pivotal amino acids (Alanine,
Glycine, Leucine, Proline, and Serine) at 213 nm, providing insights into triplet‐state …
Glycine, Leucine, Proline, and Serine) at 213 nm, providing insights into triplet‐state …
Formic acid dimers in a nitrogen matrix
S Lopes, R Fausto, L Khriachtchev - The Journal of Chemical Physics, 2018 - pubs.aip.org
Formic acid (HCOOH) dimers are studied by infrared spectroscopy in a nitrogen matrix and
by ab initio calculations. We benefit from the use of a nitrogen matrix where the lifetime of the …
by ab initio calculations. We benefit from the use of a nitrogen matrix where the lifetime of the …
Impulsive UV-pump/X-ray probe study of vibrational dynamics in glycine
We report an ab-initio study of a pump-probe experiment on the amino-acid glycine. We
consider an UV pump followed by an X-ray probe tuned to carbon K-edge and study the …
consider an UV pump followed by an X-ray probe tuned to carbon K-edge and study the …
Conformation specific and charge directed reactivity of radical cation intermediates of α-substituted (amino, hydroxy, and keto) bioactive carboxylic acids
A Bhattacharya, JW Shin, KJ Clawson… - Physical Chemistry …, 2010 - pubs.rsc.org
The reactivity of radical cation carboxylic acids is investigated on the basis of mass
spectrometry, infrared-vacuum ultraviolet (IR-VUV) photoionization spectroscopy, and high …
spectrometry, infrared-vacuum ultraviolet (IR-VUV) photoionization spectroscopy, and high …
Photostability and solvation: photodynamics of microsolvated zwitterionic glycine
Photoinduced processes of the zwitterionic glycine solvated with one and two water
molecules were investigated using both static (CASSCF, MRCI and EOM-CCSD methods) …
molecules were investigated using both static (CASSCF, MRCI and EOM-CCSD methods) …