Tuning the photoreactivity of Z-hexatriene photoswitches by substituents – a non-adiabatic molecular dynamics study

Nitrogen-Containing, Light-Absorbing Oligomers Produced in Aerosol Particles Exposed to Methylglyoxal, Photolysis, and Cloud Cycling

(2018) David O. De Haan et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

(2018) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Prediction of Wavelength-Dependent Product Quantum Yields

(2018) Travis Thompson et al.   Journal of Physical Chemistry Letters

On-the-Fly CASPT2 Surface-Hopping Dynamics

(2017) Jae Woo Park et al.   Journal of Chemical Theory and Computation

Combining Explicit Quantum Solvent with a Polarizable Continuum Model

(2017) Makenzie R. Provorse Long et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The role of tachysterol in vitamin D photosynthesis – a non-adiabatic molecular dynamics study

(2017) Cecilia Cisneros et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems

(2016) John M. Herbert et al.   ACCOUNTS OF CHEMICAL RESEARCH

Theoretical investigation on the spectroscopic properties of furylfulgide with different substituents and design of novel bis -furylfulgimide photochromes

(2016) Xian-He Liu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion

(2016) Enrico Tapavicza et al.   Journal of Chemical Theory and Computation

Cyclohexadiene Revisited: A Time-Resolved Photoelectron Spectroscopy and ab Initio Study

(2016) Oliver Schalk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation

(2016) Jordan C. Vincent et al.   Journal of Physical Chemistry Letters

Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions

(2016) Vladmír Zobač et al.   NANOTECHNOLOGY

Ab initio quantum study of UV absorption spectra of cis- and trans-hexatriene

(2015) A. Komainda et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type

(2014) Christian Wiebeler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast CSpiro–O Dissociation via a Conical Intersection Drives Spiropyran to Merocyanine Photoswitching

(2014) Stefan Prager et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE

(2014) Christian Wiebeler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A study of the spiropyran–merocyanine system using ion mobility-mass spectrometry: experimental support for the cisoid conformation

(2013) Robert A. Rogers et al.   CHEMICAL COMMUNICATIONS

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

(2013) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio non-adiabatic molecular dynamics

(2013) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic and steric effects on the photo-induced C→E ring-opening of structurally modified furylfulgides

(2011) Ron Siewertsen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

(2011) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuning of switching properties and excited-state dynamics of fulgides by structural modifications

(2011) Ron Siewertsen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local control theory in trajectory-based nonadiabatic dynamics

(2011) Basile F. E. Curchod et al.   PHYSICAL REVIEW A

Conformational Space and Photochemistry of α-Terpinene

(2010) K. M. Marzec et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor−Acceptor Molecule

(2009) Enrico Tapavicza et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D3

(2009) Norma L. Rangel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes

(2009) Aleksandar Staykov et al.   Journal of Physical Chemistry C

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches

(2008) Aurélie Plaquet et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS