Multireference electron correlation methods: Journeys along potential energy surfaces
Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics
Mixed quantum− classical dynamics simulations at the multireference configuration
interaction (MR-CIS) level were performed for 9 H-adenine in order to understand its …
interaction (MR-CIS) level were performed for 9 H-adenine in order to understand its …
Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl) benzothiazole: a case study for excited-state intramolecular proton transfer systems
We study the ultrafast electronic relaxation of the proton transfer compound 2-(2′-
hydroxyphenyl) benzothiazole (HBT) in a joint approach of femtosecond pump–probe …
hydroxyphenyl) benzothiazole (HBT) in a joint approach of femtosecond pump–probe …
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 …
Excited-state diproton transfer in [2, 2′-Bipyridyl]-3, 3′-diol: The mechanism is sequential, not Concerted
The excited-state mono-and diproton transfer has been investigated in the S1 state of [2, 2′-
bipyridyl]-3, 3′-diol using the quantum mechanical resolution-of-identity second-order …
bipyridyl]-3, 3′-diol using the quantum mechanical resolution-of-identity second-order …
Nonadiabatic dynamics of uracil: Population split among different decay mechanisms
Nonadiabatic dynamics simulations performed at the state-averaged CASSCF method are
reported for uracil. Supporting calculations on stationary points and minima on the crossing …
reported for uracil. Supporting calculations on stationary points and minima on the crossing …
Excited state proton transfer in 2′-hydroxychalcone derivatives
Fluorophores exhibiting excited-state intramolecular proton transfer (ESIPT) are promising
candidates for applications ranging from imaging and probing to laser dyes, optoelectronic …
candidates for applications ranging from imaging and probing to laser dyes, optoelectronic …
The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo [h] …
The excited-state intramolecular proton transfer in the aromatic polycycle 10-hydroxybenzo
[h] quinoline is investigated by means of transient absorption experiments with 30fs time …
[h] quinoline is investigated by means of transient absorption experiments with 30fs time …
Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hop** Molecular Dynamics Simulation: Cis↔Trans Azobenzene …
A newly developed global switching algorithm that does not require calculation of
nonadiabatic coupling vectors reduces computational costs significantly. However, the …
nonadiabatic coupling vectors reduces computational costs significantly. However, the …
Spectroscopy of OSSO and other sulfur compounds thought to be present in the Venus atmosphere
The spectroscopy of cis-OSSO and trans-OSSO is explored and put into the context of the
Venusian atmosphere, along with other sulfur compounds potentially present there, namely …
Venusian atmosphere, along with other sulfur compounds potentially present there, namely …