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121 Publikationen

2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761
Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces
Williams, David, Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 149 (20). , 2018
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921295
Polyacrylates in the presence of an extraordinary monovalent cation - Solution behavior and metal nanoparticle formation
Urbanski, Anna, Polyacrylates in the presence of an extraordinary monovalent cation - Solution behavior and metal nanoparticle formation. The Journal of Chemical Physics 149 (16). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations
Ellerbrock, Roman, Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS 148 (22). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3I
Wittenbrink, Nils, 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
PUB | DOI | WoS
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3
Ellerbrock, Roman, Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS 147 (24). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions
Manthe, Uwe, On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS 146 (6). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling
Mondelo-Martell, Manel, Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS 147 (8). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Neural network based coupled diabatic potential energy surfaces for reactive scattering
Lenzen, Tim, Neural network based coupled diabatic potential energy surfaces for reactive scattering. JOURNAL OF CHEMICAL PHYSICS 147 (8). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Non-adiabatic effects in F + CHD3 reactive scattering
Palma, Juliana, Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS 146 (21). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method
Wittenbrink, Nils, 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
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3
Eisfeld, Wolfgang, Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS 146 (3). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering
Zhao, Bin, A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS 147 (14). , 2017
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz
Wittenbrink, Nils, 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
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces
Venghaus, Florian, Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 144 (11). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2908256
A physically constrained classical description of the homogeneous nucleation of ice in water
Koop, Thomas, A physically constrained classical description of the homogeneous nucleation of ice in water. JOURNAL OF CHEMICAL PHYSICS 145 (21). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2913781
Growth kinetics of racemic heptahelicene-2-carboxylic acid nanowires on calcite (104)
Einax, Mario, Growth kinetics of racemic heptahelicene-2-carboxylic acid nanowires on calcite (104). Journal of Chemical Physics 145 (13). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering
Manthe, Uwe, S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS 144 (20). , 2016
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Wave packet dynamics in the optimal superadiabatic approximation
Betz, V., Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS 144 (22). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Development of multi-mode diabatic spin-orbit models at arbitrary order
Weike, Thomas, Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS 144 (10). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction
Qi, Ji, Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS 144 (17). , 2016
PUB | DOI | WoS | PubMed | Europe PMC
 

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