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Page 1 of 4

A non-hierarchical correlation discrete variable representation

The Journal of chemical physics
2022 | Journal article
DOI: 10.1063/5.0088509
EID:

2-s2.0-85127930461

Part of ISSN: 10897690
Contributors: Ellerbrock, R.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

First-Principles Theory for the Reaction of Chlorine with Methane

Journal of Physical Chemistry Letters
2022 | Journal article
DOI: 10.1021/acs.jpclett.2c00407
EID:

2-s2.0-85127344665

Part of ISSN: 19487185
Contributors: Hoppe, H.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling

Chemical Physics
2022 | Journal article
DOI: 10.1016/j.chemphys.2021.111413
EID:

2-s2.0-85123059715

Part of ISSN: 03010104
Contributors: Weike, T.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

Vibrational control of the reaction pathway in the H + CHD<sub>3</sub> → H<sub>2</sub> + CD<sub>3</sub> reaction

Science Advances
2022 | Journal article
DOI: 10.1126/sciadv.abm9820
EID:

2-s2.0-85127294743

Part of ISSN: 23752548
Contributors: Ellerbrock, R.; Zhao, B.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach

Journal of Chemical Physics
2021 | Journal article
DOI: 10.1063/5.0045054
EID:

2-s2.0-85102335655

Part of ISSN: 10897690 00219606
Contributors: Zhao, B.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A<sup>2</sup>Σ<sup>+</sup>) by H<inf>2</inf>

Nature Chemistry
2021 | Journal article
DOI: 10.1038/s41557-021-00730-1
EID:

2-s2.0-85112619328

Part of ISSN: 17554349 17554330
Contributors: Zhao, B.; Han, S.; Malbon, C.L.; Manthe, U.; Yarkony, D.R.; Guo, H.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation

Journal of Chemical Physics
2021 | Journal article
DOI: 10.1063/5.0054105
EID:

2-s2.0-85106421932

Part of ISSN: 10897690 00219606
Contributors: Weike, T.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

Eight-Dimensional Wave Packet Dynamics within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H<inf>2</inf>+CH<inf>3</inf>H+CH<inf>4</inf>

Journal of Physical Chemistry A
2020 | Journal article
DOI: 10.1021/acs.jpca.0c08461
EID:

2-s2.0-85095795042

Part of ISSN: 15205215 10895639
Contributors: Zhao, B.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

Non-adiabatic transitions in the reaction of fluorine with methane

Journal of Chemical Physics
2020 | Journal article
DOI: 10.1063/5.0013852
EID:

2-s2.0-85086908008

Part of ISSN: 10897690 00219606
Contributors: Zhao, B.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation

Journal of Chemical Physics
2020 | Journal article
DOI: 10.1063/1.5140984
EID:

2-s2.0-85078262071

Part of ISSN: 00219606
Contributors: Weike, T.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via Scopus - Elsevier

Counter-propagating wave packets in the quantum transition state approach to reactive scattering

The Journal of Chemical Physics
2019 | Journal article
DOI: 10.1063/1.5097997
WOSUID: WOS:000470154100056
Contributors: Zhao B; Uwe Manthe
Source: check_circle
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Long-Distance Rate Acceleration by Bulk Gold

Angewandte Chemie International Edition
2019 | Journal article
DOI: 10.1002/ANIE.201814342
WOSUID: WOS:000471977400015
Contributors: Felix Tuczek; Olaf Magnussen; Tobias Tellkamp; Thomas Strunskus; Fynn Röhricht; Alexander Schlimm; Rainer Herges; Frank Sönnichsen; Talina Rusch; Roland Löw et al.
Source: check_circle
Web of Science Researcher Profile Sync

Vibronic coupling in the F·CH4 prereactive complex

The Journal of Chemical Physics
2019-09-14 | Journal article
DOI: 10.1063/1.5110246
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Uwe Manthe

A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4

The Journal of Physical Chemistry A
2019-08-22 | Journal article
DOI: 10.1021/acs.jpca.9b06060
Part of ISSN: 1089-5639
Part of ISSN: 1520-5215
Source: Self-asserted source
Uwe Manthe

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
2019-06-28 | Journal article
DOI: 10.1063/1.5109877
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Uwe Manthe

Correction to “Quasi-bound States of the F·CH4 Complex”

2019-03-21 | Journal article
DOI: 10.1021/acs.jpca.9b01852
Part of ISSN: 1089-5639
Part of ISSN: 1520-5215
Source: Self-asserted source
Uwe Manthe
grade
Preferred source (of 2)‎

Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 → HX + CH3 reactions: General theory and application for X(P) = F(2P)

2019-02-14 | Journal article
DOI: 10.1063/1.5063907
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Uwe Manthe
grade
Preferred source (of 2)‎

Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane

Chemical Physics
2018 | Journal article
DOI: 10.1016/j.chemphys.2018.02.025
WOSUID:

WOS:000436803800006
Contributors: Schapers, Daniela; Zhao, Bin; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Editorial

Chemical Physics
2018 | Journal article
DOI: 10.1016/j.chemphys.2018.05.024
WOSUID:

WOS:000436803800001
Contributors: Pelaez, Daniel; Worth, Graham A.; Manthe, Uwe; Gatti, Fabien
Source: Self-asserted source
Uwe Manthe via ResearcherID

Fermi resonance controlled product branching in the H plus HOD reaction

Physical Chemistry Chemical Physics
2018 | Journal article
DOI: 10.1039/c8cp02279h
WOSUID:

WOS:000436571800017
Contributors: Zhao, Bin; Manthe, Uwe; Guo, Hua
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations

Journal of Chemical Physics
2018 | Journal article
DOI: 10.1063/1.5037797
WOSUID:

WOS:000435446400053
Contributors: Ellerbrock, Roman; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Natural reaction channels in H+ CHD3 H-2 + CD3

Faraday Discussions
2018 | Journal article
DOI: 10.1039/c8fd00081f
WOSUID:

WOS:000455021000011
Contributors: Ellerbrock, Roman; Mantheuwe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach

Chemical Physics
2018 | Journal article
DOI: 10.1016/j.chemphys.2018.05.004
WOSUID:

WOS:000454412800031
Contributors: Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Precise characterisation of isolated molecules: general discussion

Faraday Discussions
2018 | Journal article
DOI: 10.1039/C8FD90050G
WOSUID:

WOS:000455021000007
Contributors: Bacic, Zlatko; Benoit, David; Besemer, Matthieu; Bowman, Joel; Bradforth, Stephen; Clary, David; Donovan, Robert; Fischer, Ingo; Gianturco, Francesco; Hochlaf, Majdi et al.
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Quantum dynamics of isolated molecules: general discussion

Faraday Discussions
2018 | Journal article
DOI: 10.1039/C8FD90052C
WOSUID:

WOS:000455021000014
Contributors: Babikov, Dmitri; Benoit, David; Bowman, Joel; Burd, Timothy; Clary, David; Donovan, Robert; Fischer, Ingo; Gianturco, Francesco; Hochlaf, Majdi; Kar, Susmita et al.
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering

Journal of Chemical Physics
2017 | Journal article
DOI: 10.1063/1.5003226
WOSUID:

WOS:000413201100007
Contributors: Zhao, Bin; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3

Journal of Chemical Physics
2017 | Journal article
DOI: 10.1063/1.5018254
WOSUID:

WOS:000418896800004
Contributors: Ellerbrock, Roman; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

H+CH4 -&gt; H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces

Chemical Physics
2017 | Journal article
DOI: 10.1016/j.chemphys.2016.08.032
WOSUID:

WOS:000394634700014
Contributors: Ellerbrock, Roman; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

Neural network based coupled diabatic potential energy surfaces for reactive scattering

Journal of Chemical Physics
2017 | Journal article
DOI: 10.1063/1.4997995
WOSUID:

WOS:000409143100005
Contributors: Lenzen, Tim; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Non-adiabatic effects in F + CHD3 reactive scattering

Journal of Chemical Physics
2017 | Journal article
DOI: 10.1063/1.4984593
WOSUID:

WOS:000403335500006
Contributors: Palma, Juliana; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions

Journal of Chemical Physics
2017 | Journal article
DOI: 10.1063/1.4975662
WOSUID:

WOS:000394577400017
Contributors: Manthe, Uwe; Weike, Thomas
Source: Self-asserted source
Uwe Manthe via ResearcherID

Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling

Journal of Chemical Physics
2017 | Journal article
DOI: 10.1063/1.4995550
WOSUID:

WOS:000409143100003
Contributors: Mondelo-Martell, Manel; Huarte-Larranaga, Fermin; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Wavepacket dynamics and the multi-configurational time-dependent Hartree approach

Journal of Physics-Condensed Matter
2017 | Journal article
DOI: 10.1088/1361-648X/aa6e96
WOSUID:

WOS:000402432400001
Contributors: Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
grade
Preferred source (of 2)‎

Communication: Mode specific quantum dynamics of the F + CHD3 -&gt; HF + CD3 reaction

Journal of Chemical Physics
2016 | Journal article
DOI: 10.1063/1.4948547
WOSUID:

WOS:000377711300001
Contributors: Qi, Ji; Song, Hongwei; Yang, Minghui; Palma, Juliana; Manthe, Uwe; Guo, Hua
Source: Self-asserted source
Uwe Manthe via ResearcherID

Quasi -Bound States of the F center dot CH4 Complex

Journal of Physical Chemistry a
2016 | Journal article
DOI: 10.1021/acs.jpca.5b11694
WOSUID:

WOS:000376417300026
Contributors: Schaepers, Daniela; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering

Journal of Chemical Physics
2016 | Journal article
DOI: 10.1063/1.4952478
WOSUID:

WOS:000377712700021
Contributors: Manthe, Uwe; Ellerbrock, Roman
Source: Self-asserted source
Uwe Manthe via ResearcherID

Wave packet dynamics in the optimal superadiabatic approximation

Journal of Chemical Physics
2016 | Journal article
DOI: 10.1063/1.4953577
WOSUID:

WOS:000378926100012
Contributors: Betz, V.; Goddard, B. D.; Manthe, U.
Source: Self-asserted source
Uwe Manthe via ResearcherID

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
2015 | Journal article
DOI: 10.1021/acs.jpca.5b06184
WOSUID:

WOS:000366881000028
Contributors: Palma, Juliana; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

CH5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule

Journal of Physical Chemistry Letters
2015 | Journal article
DOI: 10.1021/acs.jpclett.5b01869
WOSUID:

WOS:000364435800013
Contributors: Wodraszka, Robert; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -&gt; H-2 + CH3 reaction on a neural network PES

Journal of Chemical Physics
2015 | Journal article
DOI: 10.1063/1.4906825
WOSUID:

WOS:000349847000029
Contributors: Welsch, Ralph; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

Loss of Memory in H + CH4 -&gt; H-2 + CH3 State-to-State Reactive Scattering

Journal of Physical Chemistry Letters
2015 | Journal article
DOI: 10.1021/jz502525p
WOSUID:

WOS:000349137400005
Contributors: Welsch, Ralph; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

The multi-configurational time-dependent Hartree approach revisited

Journal of Chemical Physics
2015 | Journal article
DOI: 10.1063/1.4922889
WOSUID:

WOS:000357615100013
Contributors: Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

Communication: Ro-vibrational control of chemical reactivity in H+CH4 -&gt; H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model

Journal of Chemical Physics
2014 | Journal article
DOI: 10.1063/1.4891917
WOSUID:

WOS:000340713100002
Contributors: Welsch, Ralph; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

Correlation functions for fully or partially state-resolved reactive scattering calculations

Journal of Chemical Physics
2014 | Journal article
DOI: 10.1063/1.4884716
WOSUID:

WOS:000338634200016
Contributors: Manthe, Uwe; Welsch, Ralph
Source: Self-asserted source
Uwe Manthe via ResearcherID

Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane

Angewandte Chemie-International Edition
2014 | Journal article
DOI: 10.1002/anie.201307822
WOSUID:

WOS:000329879500039
Contributors: Westermann, Till; Kim, Jongjin B.; Weichman, Marissa L.; Hock, Christian; Yacovitch, Tara I.; Palma, Juliana; Neumark, Daniel M.; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -&gt; H-2 + CH3 reaction

Journal of Chemical Physics
2014 | Journal article
DOI: 10.1063/1.4900735
WOSUID:

WOS:000344782200028
Contributors: Welsch, Ralph; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

Coupled potential energy surface for the F(P-2) + CH4 -&gt; HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment

Journal of Chemical Physics
2013 | Journal article
DOI: 10.1063/1.4812251
WOSUID:

WOS:000321716400021
Contributors: Westermann, Till; Eisfeld, Wolfgang; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -&gt; H-2+CH3

Journal of Chemical Physics
2013 | Journal article
DOI: 10.1063/1.4802059
WOSUID:

WOS:000318550800022
Contributors: Welsch, Ralph; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates

Journal of Physical Chemistry a
2013 | Journal article
DOI: 10.1021/jp401129t
WOSUID:

WOS:000323300800036
Contributors: Wodraszka, Robert; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID

State-to-state reaction probabilities within the quantum transition state framework (vol 136, 064117, 2012)

Journal of Chemical Physics
2013 | Journal article
DOI: 10.1063/1.4834037
WOSUID:

WOS:000327714900049
Contributors: Welsch, Ralph; Huarte-Larranaga, Fermin; Manthe, Uwe
Source: Self-asserted source
Uwe Manthe via ResearcherID
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