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384 Publications

2017 | Journal Article | PUB-ID: 2915003
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering
Zhao B, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(14): 144104.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Journal Article | PUB-ID: 2914103
Neural network based coupled diabatic potential energy surfaces for reactive scattering
Lenzen T, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(8): 084105.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Journal Article | PUB-ID: 2914104
Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling
Mondelo-Martell M, Huarte-Larranaga F, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(8): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Journal Article | PUB-ID: 2912681
Non-adiabatic effects in F + CHD3 reactive scattering
Palma J, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 146(21): 214117.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Journal Article | PUB-ID: 2912335
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach
Manthe U (2017)
JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Journal Article | PUB-ID: 2911006 PUB | DOI | WoS
 
2017 | Journal Article | PUB-ID: 2910348
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions
Manthe U, Weike T (2017)
JOURNAL OF CHEMICAL PHYSICS 146(6): 064117.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Journal Article | PUB-ID: 2910375
Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3
Eisfeld W, Viel A (2017)
JOURNAL OF CHEMICAL PHYSICS 146(3): 034303.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Journal Article | PUB-ID: 2910377 PUB | DOI | WoS
 
2016 | Journal Article | PUB-ID: 2907730
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz
Wittenbrink N, Venghaus F, Williams D, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 145(18): 184108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Journal Article | PUB-ID: 2905130
Wave packet dynamics in the optimal superadiabatic approximation
Betz V, Goddard BD, Manthe U (2016)
JOURNAL OF CHEMICAL PHYSICS 144(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Journal Article | PUB-ID: 2904699
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering
Manthe U, Ellerbrock R (2016)
JOURNAL OF CHEMICAL PHYSICS 144(20): 204119.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Journal Article | PUB-ID: 2904700
Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H (2016)
JOURNAL OF CHEMICAL PHYSICS 144(17): 171101.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Journal Article | PUB-ID: 2904076
Catalyst deactivation through "Oxo-assembling"
Frey GD, Schoeller W, Herdtweck E, Herrmann WA (2016)
JOURNAL OF ORGANOMETALLIC CHEMISTRY 810: 46-50.
PUB | DOI | WoS
 
2016 | Journal Article | PUB-ID: 2903041
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces
Venghaus F, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(11): 114110.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Journal Article | PUB-ID: 2903043
Development of multi-mode diabatic spin-orbit models at arbitrary order
Weike T, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(10): 104108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Journal Article | PUB-ID: 2901249
A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface
Palma J, Manthe U (2015)
Journal of Physical Chemistry A 119(50): 12209-12217.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Journal Article | PUB-ID: 2901028
Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule
Wodraszka R, Manthe U (2015)
Journal of Physical Chemistry Letters 6(21): 4229-4232.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Journal Article | PUB-ID: 2766890
The multi-configurational time-dependent Hartree approach revisited
Manthe U (2015)
The Journal of Chemical Physics 142(24): 244109.
PUB | DOI | WoS | PubMed | Europe PMC
 
 

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