This study compares two competing pathways of photoexcitations in gas-phase metal–
organic complexes: first, a sequence of phonon-assisted electronic transitions leading to …

The development of reusable polymeric materials inspires an attempt to combine renewable
biomass with upcycling to form a biorenewable closed system. It has been reported that 2, 5 …

In this study, the photofragmentation dynamics of tetranitromethane (TNM) is explored by a
spin-unrestricted time-dependent excited-state molecular dynamics (u-TDESMD) algorithm …

Photoinduced reactions of a pair of cyclohexasilane (CHS) monomers are explored by time-
dependent excited-state molecular dynamics (TDESMD) calculations. In TDESMD …

In this work, non-collinear spin DFT+ U approaches with spin-orbit coupling (SOC) are
applied to Ln3+ doped β-NaYF4 (Ln= Ce, Pr) nanocrystals in Vienna ab initio Simulation …

One of the potentially transformative areas of scientific development is to achieve
superconductivity at room temperature. Recently, the photochemical synthesis was carried …

In this research, ground-state electronic structure and optical properties along with
photoinduced electron dynamics of Si nanowires oriented in various directions are …

Single-wall carbon nanotubes (CNTs) have been suggested as potential materials for use in
next-generation gas sensors. The sidewall functionalisation of CNTs facilitates gas molecule …

In this article, density functional theory (DFT) based on ab initio molecular dynamics (AIMD)
is used to study the combustion reaction of a specific rocket fuel, hydrazine (N2H4) …

Аннотация Проведено исследование фотореакции серы с молекулярным водородом с
использованием методологии молекулярной динамики нестационарных возбужденных …