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121 Publikationen

2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761
Williams D, Eisfeld W. Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 2018;149(20): 204106.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921295
Urbanski A, Hansch M, Lopez C, et al. Polyacrylates in the presence of an extraordinary monovalent cation - Solution behavior and metal nanoparticle formation. The Journal of Chemical Physics. 2018;149(16): 163318.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Ellerbrock R, Manthe U. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 2018;148(22): 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Wittenbrink N, Eisfeld W. 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(9): 12.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Ellerbrock R, Manthe U. Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS. 2017;147(24): 4.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
Manthe U, Weike T. On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS. 2017;146(6): 064117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Mondelo-Martell M, Huarte-Larranaga F, Manthe U. Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS. 2017;147(8): 084103.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Lenzen T, Manthe U. Neural network based coupled diabatic potential energy surfaces for reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2017;147(8): 084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma J, Manthe U. Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2017;146(21): 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink N, Eisfeld W. An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method. JOURNAL OF CHEMICAL PHYSICS. 2017;146(14): 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld W, Viel A. Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS. 2017;146(3): 034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao B, Manthe U. A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2017;147(14): 144104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
Wittenbrink N, Venghaus F, Williams D, Eisfeld W. A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz. JOURNAL OF CHEMICAL PHYSICS. 2016;145(18): 184108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Venghaus F, Eisfeld W. Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 2016;144(11): 114110.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2908256
Koop T, Murray BJ. A physically constrained classical description of the homogeneous nucleation of ice in water. JOURNAL OF CHEMICAL PHYSICS. 2016;145(21): 211915.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2913781
Einax M, Richter T, Nimmrich M, et al. Growth kinetics of racemic heptahelicene-2-carboxylic acid nanowires on calcite (104). Journal of Chemical Physics. 2016;145(13):134702.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
Manthe U, Ellerbrock R. S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2016;144(20): 204119.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz V, Goddard BD, Manthe U. Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS. 2016;144(22): 224109.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Weike T, Eisfeld W. Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS. 2016;144(10): 104108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H. Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS. 2016;144(17): 171101.
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