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Journal of Physics Condensed Matter, ISSN 0953-8984, 05/2017, Volume 29, Issue 25, p. 253001
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2009, Volume 130, Issue 5, pp. 054109 - 054109-14
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2017, Volume 147, Issue 24, p. 241104
Quantum state-resolved reaction probabilities for the H + CHD3 → H2 + CD3 reaction are calculated by accurate full-dimensional quantum dynamics calculations... 
Time dependence | Organic chemistry | Multilayers | Reactivity | Mathematical analysis | Angular momentum | Vibrational states | Energy transfer | Bending vibration
Journal Article
Chemical Physics, ISSN 0301-0104, 11/2018, Volume 515, pp. 279 - 286
The multi-configurational time-dependent Hartree (MCTDH) approach and its multi layer-extension facilitate accurate high-dimensional quantum dynamics... 
WAVE-PACKET | QUANTUM DYNAMICS | MOLECULAR-DYNAMICS | INTEGRATION | ENVIRONMENT | ULTRAFAST | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EQUATIONS | CHEMISTRY, PHYSICAL | RELAXATION | FORMULATION | EFFICIENT | Chemical Sciences | Physics
Journal Article
Chemical Physics, ISSN 0301-0104, 01/2017, Volume 482, pp. 106 - 112
Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction on a recently developed potential energy surface which employs neutral network... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2008, Volume 128, Issue 6, pp. 064108 - 064108-12
The multiconfigurational time-dependent Hartree (MCTDH) approach uses optimized sets of time-dependent basis functions, called single-particle functions, to... 
WAVE-PACKET | QUANTUM-MECHANICAL CALCULATION | MOLECULAR-DYNAMICS | ACCURATE | THERMAL RATE CONSTANTS | ENVIRONMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONICAL INTERSECTION | DIAGONALIZATION | HYBRID APPROACH | REDUCED DIMENSIONALITY | Chemical Sciences | Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2017, Volume 146, Issue 21, p. 214117
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2015, Volume 142, Issue 6
Initial state-selected reaction probabilities of the H + CH{sub 4} → H{sub 2} + CH{sub 3} reaction are calculated in full and reduced dimensionality on a... 
NEURAL NETWORKS | EXCITED STATES | EXCITATION | POTENTIAL ENERGY | AMMONIA | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | DEGREES OF FREEDOM | POTENTIALS | COMPARATIVE EVALUATIONS | LAYERS | ANGULAR MOMENTUM | HYDROGEN | ASYMMETRY | PROBABILITY | METHANE | TIME DEPENDENCE | GROUND STATES | SURFACES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2014, Volume 141, Issue 17
Full-dimensional calculations of initial state-selected reaction probabilities on an accurate ab initio potential energy surface (PES) have been communicated... 
HYDROGEN | PROBABILITY | METHANE | VIBRATIONAL STATES | ATOMIC AND MOLECULAR PHYSICS | REACTIVITY | COMPARATIVE EVALUATIONS | TIME DEPENDENCE | GROUND STATES | LAYERS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 25, pp. 17029 - 17037
Accurate full-dimensional quantum state-to-state reaction probabilities and integral cross sections are calculated for the title reaction. Product vibrational... 
Vibrational states | Bending vibration | Excitation | Chemical Sciences
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2014, Volume 141, Issue 5
The mode-selective chemistry of the title reaction is studied by full-dimensional quantum dynamics simulation on an accurate ab initio potential energy surface... 
WAVE PACKETS | ANGULAR MOMENTUM | METHANE | POTENTIAL ENERGY | VIBRATIONAL STATES | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | REACTIVITY | SIMULATION | TIME DEPENDENCE | CONTROL
Journal Article
ISSN 1463-9076, 6/2018, Volume 2, Issue 25, pp. 1729 - 1737
Accurate full-dimensional quantum state-to-state reaction probabilities and integral cross sections are calculated for the title reaction. Product vibrational... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2016, Volume 144, Issue 17, p. 171101
... Minghui Yang, 1,a) Juliana Palma, 2,a) Uwe Manthe, 3,a) and Hua Guo 4 1 Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic... 
TO-STATE DYNAMICS | EXCITATION | METHANE | F+CD4 REACTION | POTENTIAL-ENERGY SURFACE | BOND SELECTIVITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FLUORINE | PRODUCT PAIRS | REACTIVE SCATTERING | RESONANCES | Potential energy | Reactivity | Excitation | Collision dynamics | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2012, Volume 136, Issue 5, pp. 054105 - 054105-17
An iterative block Lanczos-type diagonalization scheme utilizing the state-averaged multi-configurational time-dependent Hartree (MCTDH) approach is... 
THERMAL RATE-CONSTANT | QUANTUM-MECHANICAL CALCULATION | MOLECULAR-DYNAMICS | ACCURATE | GROUND-STATE | HYDROGEN-ATOM TRANSFER | POTENTIAL-ENERGY SURFACE | VIBRATIONAL LEVELS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INFRARED-SPECTROSCOPY | SPECTRUM | Chemical Sciences | Physics
Journal Article