Please note that PUB no longer supports Internet Explorer versions 8 or 9 (or earlier).

We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.

403 Publikationen

2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
Weike, T.; Manthe, U. (2020): The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics,152:(3):034101
PUB | DOI | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
Williams, D.; Viel, A.; Eisfeld, W. (2019): Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3. The Journal of chemical physics,151:(16): 164118.
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Schäpers, D.; Manthe, U. (2019): Vibronic coupling in the F·CH4 prereactive complex. The Journal of chemical physics,151:(10)
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Lenzen, T.; Manthe, U. (2019): Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics,150:(6):064102
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Lenzen, T.; Eisfeld, W.; Manthe, U. (2019): Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics,150:(24)
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Schlimm, A.; Loew, R.; Rusch, T.; Roehricht, F.; Strunskus, T.; Tellkamp, T.; Soennichsen, F.; Manthe, U.; Magnussen, O.; Tuczek, F.; Herges, R. (2019): Long-Distance Rate Acceleration by Bulk Gold ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,58:(20): 6574-6578.
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Zhao, B.; Manthe, U. (2019): Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of chemical physics,150:(18): 184103
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
Schoeller, W. (2019): The Niecke Biradicals and Their Congeners - The Journey from Stable Biradicaloids to Their Utilization for the Design of Nonlinear Optical Properties EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,(11-12): 1495-1506.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Schapers, D.; Zhao, B.; Manthe, U. (2018): Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane CHEMICAL PHYSICS,509: 37-44.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Ellerbrock, R.; Mantheuwe, U. (2018): Natural reaction channels in H+ CHD3 H-2 + CD3 FARADAY DISCUSSIONS,212: 217-235.
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Manthe, U. (2018): Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach CHEMICAL PHYSICS,515: 279-286.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Zhao, B.; Manthe, U.; Guo, H. (2018): Fermi resonance controlled product branching in the H plus HOD reaction PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20:(25): 17029-17037.
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: 2917286
Pieper, J.; Schmitt, S.; Hemken, C.; Davies, E.; Wullenkord, J.; Brockhinke, A.; Krüger, J.; Garcia, G. A.; Nahon, L.; Lucassen, A.; Eisfeld, W.; Kohse-Höinghaus, K. (2018): Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra Zeitschrift für Physikalische Chemie,232:(2): 153–187.
PUB | DOI | WoS
 
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
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
Viel, A.; Eisfeld, W. (2018): NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited CHEMICAL PHYSICS,509: 81-90.
PUB | DOI | WoS
 
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: 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: 2916140
Schoeller, W. (2017): On the structure of the P-iodo-, bromo- and chloro-bis(imino)phosphoranes: A DFT study ZEITSCHRIFT FUER NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES,72:(11): 895-901.
PUB | DOI | WoS
 
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: 2912335
Manthe, U. (2017): Wavepacket dynamics and the multi-configurational time-dependent Hartree approach JOURNAL OF PHYSICS-CONDENSED MATTER,29:(25):253001
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
Ellerbrock, R.; Manthe, U. (2017): H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces CHEMICAL PHYSICS,482: 106-112.
PUB | DOI | WoS
 
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: 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, B. D.; 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: 2904076
Frey, G. D.; Schoeller, W.; Herdtweck, E.; Herrmann, W. A. (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: 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.
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: 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
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Westermann, T.; Kim, J. B.; Weichman, M. L.; Hock, C.; Yacovitch, T. I.; Palma, J.; Neumark, D. M.; Manthe, U. (2014): Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane Angewandte Chemie International Edition,53:(4): 1122-1126.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller, W.; Frey, G. D. (2014): White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism Inorganic Chemistry,53:(10): 4840-4846.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey, G. D.; Schoeller, W.; Herdtweck, E. (2014): Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole Zeitschrift für Naturforschung B,69:(7): 839-843.
PUB | DOI | WoS
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch, R.; Manthe, U. (2014): Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model The Journal of Chemical Physics,141:(5)
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko, A. B.; Schoeller, W.; Leszczynski, J. (2014): On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study The Journal of Physical Chemistry A,118:(8): 1479-1488.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko, A. B.; Schoeller, W.; Letzel, M. C.; Decker, B.; Mattay, J. (2013): Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation New Journal Of Chemistry,37:(2): 356-365.
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller, W.; Frey, G. D. (2013): On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation Journal Of Organometallic Chemistry,744: 172-177.
PUB | DOI | WoS
 

Filter und Suchbegriffe

department=17982

Suche

Publikationen filtern

Darstellung / Sortierung

Zitationsstil: wels

Export / Einbettung