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404 Publikationen

2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
Zhao B, Manthe U (2020)
Non-adiabatic transitions in the reaction of fluorine with methane.
The Journal of chemical physics 152(23).
PUB | DOI | WoS | PubMed | Europe PMC
 
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): 34101.
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): 64102.
PUB | DOI | WoS | 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): 104106.
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): 244115.
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 2019(11-12): 1495-1506.
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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): 224303.
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 GA, 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: 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.
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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: 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: 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: 2914103
Lenzen T, Manthe U (2017)
Neural network based coupled diabatic potential energy surfaces for reactive scattering.
Journal of Chemical Physics 147(8): 84105.
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): 84103.
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: 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
 
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: 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): 64117.
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): 34303.
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): 241104.
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: 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
 
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: 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: 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: 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: 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
 
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: 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: 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
 
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): 64309.
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: 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): 51102.
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): 174313.
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): 224109.
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): 244113.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, 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 GD (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 GD, 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: 2671330
Rozhenko AB, 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 AB, Schoeller W, Letzel MC, 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.
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