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Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 02/2014, Volume 16, Issue 6, pp. 2483 - 2490
With the present theoretical study of the photochemical switching of E-methylfurylfulgide we contribute an important step towards the understanding of the... 
MOLECULAR-DYNAMICS | SEMIEMPIRICAL METHODS | SPECTROSCOPY | PHOTOISOMERIZATION | DECAY DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | STATE | PHOTOINDUCED NONADIABATIC DYNAMICS | FULGIDES | RING-CLOSURE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2013, Volume 16, Issue 6, pp. 2483 - 2490
With the present theoretical study of the photochemical switching of E-methylfurylfulgide we contribute an important step towards the understanding of the... 
Design engineering
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2005, Volume 123, Issue 8, pp. 084106 - 084106-7
We present an ab initio direct Ehrenfest dynamics scheme using a three time-step integrator. The three different time steps are implemented with nuclear... 
SURFACE-HOPPING METHODS | MOLECULAR-DYNAMICS | ELECTRONIC-TRANSITIONS | SCHRODINGER-EQUATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MULTIPHOTON IONIZATION | NONADIABATIC DYNAMICS | DENSITY-FUNCTIONAL THEORY | CHARGE-TRANSFER | TIME-DEPENDENT SYSTEMS | OPTICAL-RESPONSE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2012, Volume 137, Issue 22, p. 22A525
Many processes important to chemistry, materials science, and biology cannot be described without considering electronic and nuclear-level dynamics and their... 
DENSITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VALENCE-BOND MODEL | CHEMISTRY, PHYSICAL | PROTON TRANSPORT | COMPUTER-SIMULATION | SYSTEMS | FORCE-FIELDS | HARTREE-FOCK | SOLVATION | ELECTRONIC-STRUCTURE | WATER | Algorithms | Hydroxides - chemistry | Onium Compounds - chemistry | Molecular Conformation | Molecular Dynamics Simulation | Special Topic | Nonadiabatic Dynamics
Journal Article
physica status solidi (b), ISSN 0370-1972, 03/2016, Volume 253, Issue 3, pp. 458 - 462
Nanoscale gold clusters exhibit unique electronic and optical properties. Here, we study the excited state dynamics and electron–phonon coupling of... 
gold | electron–phonon coupling | nanoclusters | nonadiabatic dynamics | quantum confinement | Quantum confinement | Gold | Electron-phonon coupling | Nonadiabatic dynamics | Nanoclusters | NANOPARTICLES | PHYSICS, CONDENSED MATTER | electron-phonon coupling | CRYSTAL-STRUCTURE | AU25L18 | SIZE | PROTECTED GOLD CLUSTERS
Journal Article
ChemPhysChem, ISSN 1439-4235, 08/2015, Volume 16, Issue 12, pp. 2534 - 2537
An electron dynamics mechanism of charge separation in the initial stage of excited‐state reactions of the class of XMnOH2⋅⋅⋅A${ \to }$XMnOH⋅⋅⋅HA (X=OH or... 
electron transfer | water splitting | photochemistry | hydrogen transfer | nonadiabatic transitions
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 02/2006, Volume 39, Issue 2, pp. 101 - 108
Electronically nonadiabatic or non-Born−Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the... 
FORBIDDEN ELECTRONIC-TRANSITIONS | STATES | CONFIGURATIONAL UNIFORMITY | DECAY | SURFACE HOPPING CALCULATIONS | DIABATIC REPRESENTATION | TRAJECTORIES | NONADIABATIC DYNAMICS | SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | QUANTUM DECOHERENCE | Molecular dynamics | Chemical processes | Analysis | Methods
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2019, Volume 150, Issue 11, p. 114105
The performance of the ring polymer molecular dynamics (RPMD) approach to simulate typical photodissociation processes is assessed. The correct description of... 
HYDROGEN | ELECTRON-TRANSFER | GENERAL-THEORY | DNA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | QUANTUM DIFFUSION | CHEMISTRY, PHYSICAL | NONADIABATIC DYNAMICS | PHOTOCHEMISTRY | Time dependence | Initial conditions | Computer simulation | Switches | Molecular dynamics | Photodissociation | Polymers | Photochemistry
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, pp. 3676 - 3683
We report the development of programs for on-the-fly surface-hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces... 
PERTURBATION-THEORY | GREEN FLUORESCENT PROTEIN | NONADIABATIC MOLECULAR-DYNAMICS | CHROMOPHORE | ELECTRONIC-TRANSITIONS | ENERGY GRADIENTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | 9H-ADENINE | EXCITED-STATE DYNAMICS | CONICAL INTERSECTIONS | Physics - Chemical Physics
Journal Article
International Reviews in Physical Chemistry, ISSN 0144-235X, 06/2013, Volume 32, Issue 2, pp. 308 - 342
Journal Article