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407 Publikationen
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948944
Advances and New Challenges to Bimolecular Reaction Dynamics Theory
Li J, Zhao B, Xie D, Guo H (2020)
Journal of Physical Chemistry Letters 11(20): 8844-8860.
PUB | DOI | WoS | PubMed | Europe PMC
Li J, Zhao B, Xie D, Guo H (2020)
Journal of Physical Chemistry Letters 11(20): 8844-8860.
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747
Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4
Zhao B, Manthe U (2020)
The journal of physical chemistry A 124(45): 9400–9412.
PUB | DOI | WoS | PubMed | Europe PMC
Zhao B, Manthe U (2020)
The journal of physical chemistry A 124(45): 9400–9412.
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755
Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems
Williams D, Eisfeld W (2020)
Journal of Physical Chemistry A 124(37): 7608-7621.
PUB | DOI | WoS | PubMed | Europe PMC
Williams D, Eisfeld W (2020)
Journal of Physical Chemistry A 124(37): 7608-7621.
2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
Non-adiabatic transitions in the reaction of fluorine with methane.
Zhao B, Manthe U (2020)
The Journal of chemical physics 152(23).
PUB | DOI | WoS | PubMed | Europe PMC
Zhao B, Manthe U (2020)
The Journal of chemical physics 152(23).
2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.
Weike T, Manthe U (2020)
The Journal of chemical physics 152(3): 34101.
PUB | DOI | WoS | PubMed | Europe PMC
Weike T, Manthe U (2020)
The Journal of chemical physics 152(3): 34101.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).
Lenzen T, Manthe U (2019)
The Journal of chemical physics 150(6): 64102.
PUB | DOI | WoS | PubMed | Europe PMC
Lenzen T, Manthe U (2019)
The Journal of chemical physics 150(6): 64102.
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.
Williams D, Viel A, Eisfeld W (2019)
The Journal of chemical physics 151(16): 164118.
PUB | DOI | WoS | PubMed | Europe PMC
Williams D, Viel A, Eisfeld W (2019)
The Journal of chemical physics 151(16): 164118.
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Vibronic coupling in the F·CH4 prereactive complex.
Schäpers D, Manthe U (2019)
The Journal of chemical physics 151(10): 104106.
PUB | DOI | WoS | PubMed | Europe PMC
Schäpers D, Manthe U (2019)
The Journal of chemical physics 151(10): 104106.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.
Lenzen T, Eisfeld W, Manthe U (2019)
The Journal of chemical physics 150(24): 244115.
PUB | DOI | WoS | PubMed | Europe PMC
Lenzen T, Eisfeld W, Manthe U (2019)
The Journal of chemical physics 150(24): 244115.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Long-Distance Rate Acceleration by Bulk Gold
Schlimm A, Loew R, Rusch T, Roehricht F, Strunskus T, Tellkamp T, Soennichsen F, Manthe U, Magnussen O, Tuczek F, Herges R (2019)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58(20): 6574-6578.
PUB | DOI | WoS | PubMed | Europe PMC
Schlimm A, Loew R, Rusch T, Roehricht F, Strunskus T, Tellkamp T, Soennichsen F, Manthe U, Magnussen O, Tuczek F, Herges R (2019)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58(20): 6574-6578.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Counter-propagating wave packets in the quantum transition state approach to reactive scattering.
Zhao B, Manthe U (2019)
The Journal of chemical physics 150(18): 184103.
PUB | DOI | WoS | PubMed | Europe PMC
Zhao B, Manthe U (2019)
The Journal of chemical physics 150(18): 184103.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
The Niecke Biradicals and Their Congeners - The Journey from Stable Biradicaloids to Their Utilization for the Design of Nonlinear Optical Properties
Schoeller W (2019)
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2019(11-12): 1495-1506.
PUB | DOI | WoS
Schoeller W (2019)
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2019(11-12): 1495-1506.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations
Ellerbrock R, Manthe U (2018)
JOURNAL OF CHEMICAL PHYSICS 148(22): 224303.
PUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock R, Manthe U (2018)
JOURNAL OF CHEMICAL PHYSICS 148(22): 224303.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra
Pieper J, Schmitt S, Hemken C, Davies E, Wullenkord J, Brockhinke A, Krüger J, Garcia GA, Nahon L, Lucassen A, Eisfeld W, et al. (2018)
Zeitschrift für Physikalische Chemie 232(2): 153–187.
PUB | DOI | WoS
Pieper J, Schmitt S, Hemken C, Davies E, Wullenkord J, Brockhinke A, Krüger J, Garcia GA, Nahon L, Lucassen A, Eisfeld W, et al. (2018)
Zeitschrift für Physikalische Chemie 232(2): 153–187.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane
Schapers D, Zhao B, Manthe U (2018)
CHEMICAL PHYSICS 509: 37-44.
PUB | DOI | WoS
Schapers D, Zhao B, Manthe U (2018)
CHEMICAL PHYSICS 509: 37-44.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Natural reaction channels in H+ CHD3 H-2 + CD3
Ellerbrock R, Mantheuwe U (2018)
FARADAY DISCUSSIONS 212: 217-235.
PUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock R, Mantheuwe U (2018)
FARADAY DISCUSSIONS 212: 217-235.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach
Manthe U (2018)
CHEMICAL PHYSICS 515: 279-286.
PUB | DOI | WoS
Manthe U (2018)
CHEMICAL PHYSICS 515: 279-286.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Fermi resonance controlled product branching in the H plus HOD reaction
Zhao B, Manthe U, Guo H (2018)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20(25): 17029-17037.
PUB | DOI | WoS | PubMed | Europe PMC
Zhao B, Manthe U, Guo H (2018)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20(25): 17029-17037.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3I
Wittenbrink N, Eisfeld W (2018)
JOURNAL OF CHEMICAL PHYSICS 148(9): 12.
PUB | DOI | WoS
Wittenbrink N, Eisfeld W (2018)
JOURNAL OF CHEMICAL PHYSICS 148(9): 12.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited
Viel A, Eisfeld W (2018)
CHEMICAL PHYSICS 509: 81-90.
PUB | DOI | WoS
Viel A, Eisfeld W (2018)
CHEMICAL PHYSICS 509: 81-90.