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393 Publikationen

2016 | Zeitschriftenaufsatz | PUB-ID: 2903041
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces
Venghaus F, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(11): 114110.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | PUB-ID: 2904076
Catalyst deactivation through "Oxo-assembling"
Frey GD, Schoeller W, Herdtweck E, Herrmann WA (2016)
JOURNAL OF ORGANOMETALLIC CHEMISTRY 810: 46-50.
PUB | DOI | WoS
 
2016 | Zeitschriftenaufsatz | PUB-ID: 2903043
Development of multi-mode diabatic spin-orbit models at arbitrary order
Weike T, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(10): 104108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | PUB-ID: 2904700
Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H (2016)
JOURNAL OF CHEMICAL PHYSICS 144(17): 171101.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | PUB-ID: 2907730
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz
Wittenbrink N, Venghaus F, Williams D, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 145(18): 184108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | PUB-ID: 2728359 PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | PUB-ID: 2901249
A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface
Palma J, Manthe U (2015)
Journal of Physical Chemistry A 119(50): 12209-12217.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | PUB-ID: 2901028
Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule
Wodraszka R, Manthe U (2015)
Journal of Physical Chemistry Letters 6(21): 4229-4232.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | PUB-ID: 2723790
Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering
Welsch R, Manthe U (2015)
The Journal of Physical Chemistry Letters 6(3): 338-342.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | PUB-ID: 2766890
The multi-configurational time-dependent Hartree approach revisited
Manthe U (2015)
The Journal of Chemical Physics 142(24): 244109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | PUB-ID: 2690592
Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3
Eisfeld W, Vieuxmaire O, Viel A (2014)
The Journal of Chemical Physics 140(22).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | PUB-ID: 2690857
Correlation functions for fully or partially state-resolved reactive scattering calculations
Manthe U, Welsch R (2014)
The Journal of Chemical Physics 140(24).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | PUB-ID: 2710542 PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | PUB-ID: 2656756
Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U (2014)
Angewandte Chemie International Edition 53(4): 1122-1126.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | PUB-ID: 2681734
White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism
Schoeller W, Frey GD (2014)
Inorganic Chemistry 53(10): 4840-4846.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | PUB-ID: 2699783
Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole
Frey GD, Schoeller W, Herdtweck E (2014)
Zeitschrift für Naturforschung B 69(7): 839-843.
PUB | DOI | WoS
 
2014 | Zeitschriftenaufsatz | PUB-ID: 2697400 PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | PUB-ID: 2671330
On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study
Rozhenko AB, Schoeller W, Leszczynski J (2014)
The Journal of Physical Chemistry A 118(8): 1479-1488.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | PUB-ID: 2560202
Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation
Rozhenko AB, Schoeller W, Letzel MC, Decker B, Mattay J (2013)
New Journal Of Chemistry 37(2): 356-365.
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | PUB-ID: 2625570
On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation
Schoeller W, Frey GD (2013)
Journal Of Organometallic Chemistry 744: 172-177.
PUB | DOI | WoS
 

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