Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …

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 …

We report an efficient analytical implementation of first-order nonadiabatic derivative
couplings between arbitrary Born–Oppenheimer states in the hybrid time-dependent density …

Previous studies show that certain physical and chemical properties of chemical compounds
are closely related with their molecular structure. As a theoretical basis, it provides a new …

The photoisomerization of the all-trans protonated Schiff base of retinal (SBR+) in solution is
highly inefficient. The present theoretical and experimental investigation aims at disclosing …

In this work, N-acetyl-phenylalaninylamide (NAPA) and microhydrated NAPA ie [NAPA-A
(H2O) n (n= 1-4)] complexes were studied with the aid of density functional theory (DFT) …

The formations of [NAPA-A (H2O) n (n= 1, 2, 3, 4)] complexes have been studied employing
DFT/wB97XD/cc-pVTZ computational level to understand the kinetics and thermodynamics …

Understanding the fundamental interaction between electromagnetic radiation and matter is
essential for a large number of phenomena, with significance to civilization. On the most …