Excited-State Hydrogen Detachment and Hydrogen Transfer Driven by Repulsive 1πσ* States: A New Paradigm for Nonradiative Decay in Aromatic Biomolecules.
10.1039/b110941n · doi-reference
Three-state conical intersections in cytosine and pyrimidinone bases.
10.1063/1.2932102 · doi-reference
Photorelaxation Induced by Water-Chromophore Electron Transfer.
10.1021/ja505387c · doi-reference
Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings.
10.1021/acs.jctc.8b00923 · doi-reference
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics.
10.1021/ct5003835 · doi-reference
Can We Derive Tully's Surface-Hopping Algorithm from the Semiclassical Quantum Liouville Equation? Almost, but Only with Decoherence.
10.1063/1.4829856 · doi-reference
Mapping the intersection space of the ground and first excited states of fulvene.
10.1080/00268970500418265 · doi-reference
Can Fulvene S1 Decay Be Controlled? A CASSCF Study with MMVB Dynamics.
10.1021/ja9542799 · doi-reference
Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions.
10.1063/1.4765087 · doi-reference
Controlling the mechanism of fulvene S(1)/S(0) decay: switching off the stepwise population transfer.
10.1039/c0cp01757d · doi-reference
Photophysics of fulvene under the non-resonant stark effect. Shaping the conical intersection seam.
10.1039/c3fd20155d · doi-reference
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy.
10.1063/1.3643767 · doi-reference
Photoinduced quantum dynamics of ortho- and para-fulvene: Hindered photoisomerization due to mode selective fast radiationless decay via a conical intersection.
10.1063/1.3089546 · doi-reference
Quantum dynamical simulations for nuclear spin selective laser control of ortho- and para-fulvene.
10.1063/1.3175800 · doi-reference
Quantum separation of para- and ortho-fulvene with coherent light: The influence of the conical intersection.
10.1016/j.chemphys.2007.05.020 · doi-reference
Ultrafast Deactivation of the ππ*(V) State of Ethylene Studied Using Sub-20 fs Time-Resolved Photoelectron Imaging.
10.1021/acs.jpca.5b06094 · doi-reference
Ultrafast dynamics and coherent oscillations in ethylene and ethylene-d4 excited at 162 nm.
10.1021/jp803548c · doi-reference
Ultrafast Non-Adiabatic Dynamics of Ethylene Including Rydberg States.
10.1080/00268976.2013.813590 · doi-reference
Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method.
10.1021/acs.jctc.7b00958 · doi-reference
Non-adiabatic molecular dynamics with ΔSCF excited states.
10.1088/1361-648x/aae864 · doi-reference
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems.
10.1021/acs.jctc.0c00372 · doi-reference
Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene.
10.1016/j.cplett.2004.11.069 · doi-reference
The photodynamics of ethylene: a surface-hopping study on structural aspects.
10.1063/1.1888573 · doi-reference
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method.
10.1063/1.4734313 · doi-reference
Ab Initio Nonadiabatic Molecular Dynamics with Hole-Hole Tamm-Dancoff Approximated Density Functional Theory.
10.1021/acs.jctc.0c00644 · doi-reference
Ultrafast internal conversion in ethylene. I. The excited state lifetime.
10.1063/1.3604007 · doi-reference
Role of Rydberg States in the Photochemical Dynamics of Ethylene.
10.1021/jp2097185 · doi-reference
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics.
10.1021/jp994174i · doi-reference
Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations.
10.1021/acs.jpclett.9b02747 · doi-reference
Photoinduced dynamics of ethene in the N, V, and Z valence states: a six-dimensional nonadiabatic quantum dynamics investigation.
10.1063/1.1740696 · doi-reference
The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States.
10.1002/wcms.1206 · doi-reference
Modeling Ultrafast Exciton Deactivation in Oligothiophenes via Nonadiabatic Dynamics.
10.1039/c5cp00019j · doi-reference
Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry.
10.1063/1.2978380 · doi-reference
Time-Dependent Density Functional Theory within the Tamm–dancoff Approximation.
10.1016/s0009-2614(99)01149-5 · doi-reference
Conical intersections and double excitations in time-dependent density functional theory.
10.1080/00268970500417762 · doi-reference
Progress in Time-Dependent Density-Functional Theory.
10.1146/annurev-physchem-032511-143803 · doi-reference
Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States.
10.1021/jz900380a · doi-reference
Recent developments in the general atomic and molecular electronic structure system.
10.1063/5.0005188 · doi-reference
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.
10.1063/5.0004635 · doi-reference
Long-Range Corrected Hybrid Density Functionals With Damped Atom-Atom Dispersion Corrections.
10.1039/b810189b · doi-reference
