Capturing chemistry in action with electrons: realization of atomically resolved reaction dynamics
One of the grand challenges in chemistry has been to directly observe atomic motions
during chemical processes. The depiction of the nuclear configurations in space-time to …
during chemical processes. The depiction of the nuclear configurations in space-time to …
A systematic literature review and meta‐analysis of community pharmacist‐led interventions to optimise the use of antibiotics
Aims The aim of this systematic review is to assess the effects of community pharmacist‐led
interventions to optimise the use of antibiotics and identify which interventions are most …
interventions to optimise the use of antibiotics and identify which interventions are most …
The photochemical ring-opening of 1, 3-cyclohexadiene imaged by ultrafast electron diffraction
The ultrafast photoinduced ring-opening of 1, 3-cyclohexadiene constitutes a textbook
example of electrocyclic reactions in organic chemistry and a model for photobiological …
example of electrocyclic reactions in organic chemistry and a model for photobiological …
Imaging molecular motion: femtosecond x-ray scattering of an electrocyclic chemical reaction
Structural rearrangements within single molecules occur on ultrafast time scales. Many
aspects of molecular dynamics, such as the energy flow through excited states, have been …
aspects of molecular dynamics, such as the energy flow through excited states, have been …
Ultrafast photoinduced dynamics of 1, 3-cyclohexadiene using XMS-CASPT2 surface hop**
A full-dimensional simulation of the photodissociation of 1, 3-cyclohexadiene in the manifold
of three electronic states was performed via nonadiabatic surface hop** dynamics using …
of three electronic states was performed via nonadiabatic surface hop** dynamics using …
The ultrafast pathway of photon-induced electrocyclic ring-opening reactions: the case of 1, 3-cyclohexadiene
The photochemically induced electrocyclic ring-opening reaction of 1, 3-cyclohexadiene to
1, 3, 5-hexatriene serves as a prototype for many important reactions in chemistry and in …
1, 3, 5-hexatriene serves as a prototype for many important reactions in chemistry and in …
INAQS, a generic interface for nonadiabatic QM/MM dynamics: design, implementation, and validation for GROMACS/Q-CHEM simulations
The accurate description of large molecular systems in complex environments remains an
ongoing challenge for the field of computational chemistry. This problem is even more …
ongoing challenge for the field of computational chemistry. This problem is even more …
Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations
We investigate the photodynamics of vitamin D derivatives by a fully analytical
implementation of the linear response time-dependent density functional theory surface …
implementation of the linear response time-dependent density functional theory surface …
Ultrafast polyene dynamics: the ring opening of 1, 3-cyclohexadiene derivatives
BC Arruda, RJ Sension - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
The light activated ring-opening reaction of the 1, 3-cyclohexadiene chromophore finds
application in optical control, optical switching, optical memory, light activated molecular …
application in optical control, optical switching, optical memory, light activated molecular …
A deep UV trigger for ground-state ring-opening dynamics of 1, 3-cyclohexadiene
We explore the photo-induced kinetics of 1, 3-cyclohexadiene upon excitation at 200 nm to
the 3p state by ultrafast time-resolved, gas-phase x-ray scattering using the Linac Coherent …
the 3p state by ultrafast time-resolved, gas-phase x-ray scattering using the Linac Coherent …