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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.
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2908256
Koop T, Murray BJ (2016)
A physically constrained classical description of the homogeneous nucleation of ice in water.
JOURNAL OF CHEMICAL PHYSICS 145(21): 211915.
PUB | PDF | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2913781
Einax M, Richter T, Nimmrich M, Rahe P, Stara IG, 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.
PUB | PDF | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz V, Goddard BD, Manthe U (2016)
Wave packet dynamics in the optimal superadiabatic approximation.
JOURNAL OF CHEMICAL PHYSICS 144(22): 224109.
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.
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.
PUB | DOI | WoS | PubMed | Europe PMC
 

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