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400 Publikationen

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.
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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.
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: 2917134
Schaepers D, Manthe U (2016)
Quasi -Bound States of the F center dot CH4 Complex.
JOURNAL OF PHYSICAL CHEMISTRY A 120(19): 3186-3195.
PUB | 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.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Frey GD, Schoeller W, Herdtweck E, Herrmann WA (2016)
Catalyst deactivation through "Oxo-assembling".
JOURNAL OF ORGANOMETALLIC CHEMISTRY 810: 46-50.
PUB | DOI | WoS
 
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
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
Welsch R, Manthe U (2015)
Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES.
The Journal of Chemical Physics 142(6): 064309.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
Palma J, Manthe U (2015)
A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface.
Journal of Physical Chemistry A 119(50): 12209-12217.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Wodraszka R, Manthe U (2015)
Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule.
Journal of Physical Chemistry Letters 6(21): 4229-4232.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Welsch R, Manthe U (2015)
Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering.
The Journal of Physical Chemistry Letters 6(3): 338-342.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
Manthe U (2015)
The multi-configurational time-dependent Hartree approach revisited.
The Journal of Chemical Physics 142(24): 244109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
Eisfeld W, Vieuxmaire O, Viel A (2014)
Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3.
The Journal of Chemical Physics 140(22).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Manthe U, Welsch R (2014)
Correlation functions for fully or partially state-resolved reactive scattering calculations.
The Journal of Chemical Physics 140(24).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch R, Manthe U (2014)
The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction.
The Journal of Chemical Physics 141(17).
PUB | DOI | WoS | PubMed | Europe PMC
 

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