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2009, ISBN 9783527320189, xxiii, 419
The first book dedicated to this new and powerful computational method begins with a comprehensive description of MCTDH and its theoretical background. There... 
MCTDH | Quantum theory | Computational Chemistry & Molecular Modeling
Book
The Journal of chemical physics, ISSN 1089-7690, 11/2008, Volume 129, Issue 17, pp. 174104 - 174104
The Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH) method is applied to calculate the S(2)(pi pi(*)) absorption spectrum of the pyrazine... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
Computational and theoretical chemistry, ISSN 2210-271X, 03/2019, Volume 1151, Issue C, pp. 1 - 11
[Display omitted] •DFT and quantum dynamics study reveals the mechanism of photolabile protecting groups.•The photoexcited compounds undergo ultrafast internal... 
Photoremovable protecting groups | DFT | PPG | ML-MCTDH | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology | Density functionals | Dissociation | Photolysis | Quantum theory
Journal Article
Chemical physics, ISSN 0301-0104, 06/2018, Volume 509, pp. 131 - 138
To study the dynamics resonances of the Cl + HD reaction which was proposed to proceed via abstraction mechanism with no clear resonances, we perform dynamics... 
Reaction resonance | Vibration excited state | Cl + HD | Reactive probability | MCTDH | Analysis | High-definition television | Force and energy
Journal Article
Chemical physics, ISSN 0301-0104, 11/2018, Volume 515, pp. 603 - 613
Photoinduced excitonic dynamics plays an essential role in the solar energy conversion of organic solar cells. Following our previous work [J. Phys. Chem. C... 
DTDCTB | Organic solar cells | Excitonic dynamics | MCTDH | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Biomass energy | Nitriles | Solar energy
Journal Article
Chemical physics, ISSN 0301-0104, 01/2017, Volume 482, pp. 52 - 63
Recent work, particularly by Cederbaum and co-workers, has identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular... 
Charge migration | GWP method | Quantum dynamics simulation | Charge transfer | Ehrenfest dynamics | MCTDH | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Analysis | Quantum theory | Global warming potential | Algorithms
Journal Article
Chemical physics, ISSN 0301-0104, 06/2018, Volume 510, pp. 17 - 29
[Display omitted] Tolane (diphenyl-acetylene) is the smallest component of macromolecular arrays known as dendrimers that have interesting energy transport... 
Tolane | Diphenyl-acetylene | Vibronic coupling model | Dendrimer photochemistry | MCTDH | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Dendrimers | Algorithms | Analysis | Isomerization | Models | Quantum theory | Acetylene | Chemical Sciences
Journal Article
Chemical physics, ISSN 0301-0104, 01/2017, Volume 482, pp. 113 - 123
[Display omitted] The Multi-Layer (ML) variant of the Multi-Configuration Time-Dependent Hartree (MCTDH) method is a powerful tool for the efficient... 
Quantum molecular-dynamics | Pyrazine | Wave-packet | Multi-Layer | Cryptochrome | Electron-transfer | MCTDH method | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Algorithms | Quantum theory | Chemical Sciences
Journal Article
Chemical physics, ISSN 0301-0104, 06/2018, Volume 509, pp. 116 - 130
Journal Article
Chemical physics letters, ISSN 0009-2614, 01/2019, Volume 715, pp. 347 - 353
[Display omitted] •Rovibrational states of the H2OH2 complex were computed using the MCTDH method.•Precise agreement between these calculations and previous... 
Time-dependent | Van der Waals | Quantum dynamics | Bound states | MCTDH
Journal Article