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121 Publikationen

2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761
Williams, David, and Eisfeld, Wolfgang. “Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 149.20 (2018): 204106.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921295
Urbanski, Anna, Hansch, Markus, Lopez, Carlos, Schweins, Ralf, Hertle, Yvonne, Hellweg, Thomas, Polzer, Frank, and Huber, Klaus. “Polyacrylates in the presence of an extraordinary monovalent cation - Solution behavior and metal nanoparticle formation”. The Journal of Chemical Physics 149.16 (2018): 163318.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Ellerbrock, Roman, and Manthe, Uwe. “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”. JOURNAL OF CHEMICAL PHYSICS 148.22 (2018): 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Wittenbrink, Nils, and Eisfeld, Wolfgang. “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 148.9 (2018): 12.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Ellerbrock, Roman, and Manthe, Uwe. “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”. JOURNAL OF CHEMICAL PHYSICS 147.24 (2017): 4.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
Manthe, Uwe, and Weike, Thomas. “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”. JOURNAL OF CHEMICAL PHYSICS 146.6 (2017): 064117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Mondelo-Martell, Manel, Huarte-Larranaga, Fermin, and Manthe, Uwe. “Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling”. JOURNAL OF CHEMICAL PHYSICS 147.8 (2017): 084103.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Lenzen, Tim, and Manthe, Uwe. “Neural network based coupled diabatic potential energy surfaces for reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 147.8 (2017): 084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma, Juliana, and Manthe, Uwe. “Non-adiabatic effects in F + CHD3 reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 146.21 (2017): 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink, Nils, and Eisfeld, Wolfgang. “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”. JOURNAL OF CHEMICAL PHYSICS 146.14 (2017): 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, Wolfgang, and Viel, Alexandra. “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”. JOURNAL OF CHEMICAL PHYSICS 146.3 (2017): 034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao, Bin, and Manthe, Uwe. “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 147.14 (2017): 144104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
Wittenbrink, Nils, Venghaus, Florian, Williams, David, and Eisfeld, Wolfgang. “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”. JOURNAL OF CHEMICAL PHYSICS 145.18 (2016): 184108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Venghaus, Florian, and Eisfeld, Wolfgang. “Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 144.11 (2016): 114110.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2908256
Koop, Thomas, and Murray, Benjamin J. “A physically constrained classical description of the homogeneous nucleation of ice in water”. JOURNAL OF CHEMICAL PHYSICS 145.21 (2016): 211915.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2913781
Einax, Mario, Richter, Tobias, Nimmrich, Markus, Rahe, Philipp, Stara, Irena G., Stary, Ivo, Kühnle, Angelika, and Maass, Philipp. “Growth kinetics of racemic heptahelicene-2-carboxylic acid nanowires on calcite (104)”. Journal of Chemical Physics 145.13 (2016): 134702.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
Manthe, Uwe, and Ellerbrock, Roman. “S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 144.20 (2016): 204119.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz, V., Goddard, B. D., and Manthe, Uwe. “Wave packet dynamics in the optimal superadiabatic approximation”. JOURNAL OF CHEMICAL PHYSICS 144.22 (2016): 224109.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Weike, Thomas, and Eisfeld, Wolfgang. “Development of multi-mode diabatic spin-orbit models at arbitrary order”. JOURNAL OF CHEMICAL PHYSICS 144.10 (2016): 104108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, and Guo, Hua. “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”. JOURNAL OF CHEMICAL PHYSICS 144.17 (2016): 171101.
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