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121 Publikationen

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