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121 Publikationen

2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761
D. Williams, and W. Eisfeld, “Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, 2018, 149, : 204106.
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921295
A. Urbanski, M. Hansch, C. Lopez, R. Schweins, Y. Hertle, T. Hellweg, F. Polzer, and K. Huber, “Polyacrylates in the presence of an extraordinary monovalent cation - Solution behavior and metal nanoparticle formation”, The Journal of Chemical Physics, 2018, 149, : 163318.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
R. Ellerbrock, and U. Manthe, “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”, JOURNAL OF CHEMICAL PHYSICS, 2018, 148, : 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
N. Wittenbrink, and W. Eisfeld, “Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3I”, JOURNAL OF CHEMICAL PHYSICS, 2018, 148, : 12.
PUB | DOI | WoS
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
R. Ellerbrock, and U. Manthe, “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”, JOURNAL OF CHEMICAL PHYSICS, 2017, 147, : 4.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
U. Manthe, and T. Weike, “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”, JOURNAL OF CHEMICAL PHYSICS, 2017, 146, : 064117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
M. Mondelo-Martell, F. Huarte-Larranaga, and U. Manthe, “Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling”, JOURNAL OF CHEMICAL PHYSICS, 2017, 147, : 084103.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
T. Lenzen, and U. Manthe, “Neural network based coupled diabatic potential energy surfaces for reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, 2017, 147, : 084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
J. Palma, and U. Manthe, “Non-adiabatic effects in F + CHD3 reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, 2017, 146, : 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
N. Wittenbrink, and W. Eisfeld, “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”, JOURNAL OF CHEMICAL PHYSICS, 2017, 146, : 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
W. Eisfeld, and A. Viel, “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”, JOURNAL OF CHEMICAL PHYSICS, 2017, 146, : 034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
B. Zhao, and U. Manthe, “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, 2017, 147, : 144104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
N. Wittenbrink, F. Venghaus, D. Williams, and W. Eisfeld, “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”, JOURNAL OF CHEMICAL PHYSICS, 2016, 145, : 184108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
F. Venghaus, and W. Eisfeld, “Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, 2016, 144, : 114110.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2908256
T. Koop, and B. J. Murray, “A physically constrained classical description of the homogeneous nucleation of ice in water”, JOURNAL OF CHEMICAL PHYSICS, 2016, 145, : 211915.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2913781
M. Einax, T. Richter, M. Nimmrich, P. Rahe, I. G. Stara, I. Stary, A. Kühnle, and P. Maass, “Growth kinetics of racemic heptahelicene-2-carboxylic acid nanowires on calcite (104)”, Journal of Chemical Physics, 2016, 145, 134702.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
U. Manthe, and R. Ellerbrock, “S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, 2016, 144, : 204119.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
V. Betz, B. D. Goddard, and U. Manthe, “Wave packet dynamics in the optimal superadiabatic approximation”, JOURNAL OF CHEMICAL PHYSICS, 2016, 144, : 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
T. Weike, and W. Eisfeld, “Development of multi-mode diabatic spin-orbit models at arbitrary order”, JOURNAL OF CHEMICAL PHYSICS, 2016, 144, : 104108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
J. Qi, H. Song, M. Yang, J. Palma, U. Manthe, and H. Guo, “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”, JOURNAL OF CHEMICAL PHYSICS, 2016, 144, : 171101.
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