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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. American Institute of Physics. doi:10.1063/1.5053664.
PUB | DOI | WoS | PubMed | Europe PMC
 
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. AIP. doi:10.1063/1.5028182.
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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. Amer Inst Physics. doi:10.1063/1.5037797.
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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. Amer Inst Physics. doi:10.1063/1.5011757.
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. Amer Inst Physics. doi:10.1063/1.5018254.
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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. Amer Inst Physics. doi:10.1063/1.4975662.
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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. Amer Inst Physics. doi:10.1063/1.4995550.
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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. Amer Inst Physics. doi:10.1063/1.4997995.
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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. Amer Inst Physics. doi:10.1063/1.4984593.
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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. Amer Inst Physics. doi:10.1063/1.4979949.
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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. Amer Inst Physics. doi:10.1063/1.4973983.
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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. Amer Inst Physics. doi:10.1063/1.5003226.
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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. Amer Inst Physics. doi:10.1063/1.4967258.
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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. Amer Inst Physics. doi:10.1063/1.4943869.
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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. Amer Inst Physics. doi:10.1063/1.4962355.
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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. American Inst. of Physics. doi:10.1063/1.4963724.
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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. Amer Inst Physics. doi:10.1063/1.4952478.
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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. Amer Inst Physics. doi:10.1063/1.4953577.
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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. Amer Inst Physics. doi:10.1063/1.4943116.
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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. Amer Inst Physics. doi:10.1063/1.4948547.
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