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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. 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., et al. (2018). Polyacrylates in the presence of an extraordinary monovalent cation - Solution behavior and metal nanoparticle formation. The Journal of Chemical Physics, 149(16), 163318. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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., et al. (2016). Growth kinetics of racemic heptahelicene-2-carboxylic acid nanowires on calcite (104). Journal of Chemical Physics, 145(13), 134702. 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. doi:10.1063/1.4952478
PUB | DOI | WoS | PubMed | Europe PMC
 
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. doi:10.1063/1.4953577
PUB | DOI | WoS | PubMed | Europe PMC
 
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. doi:10.1063/1.4943116
PUB | DOI | WoS | PubMed | Europe PMC
 
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. doi:10.1063/1.4948547
PUB | DOI | WoS | PubMed | Europe PMC
 

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