Uwe Manthe

uwe.manthe@uni-bielefeld.de
PEVZ-ID
109657

131 Publikationen

Alle markieren

[131]
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 | PubMed | Europe PMC
 
[130]
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): 064102.
PUB | DOI | WoS | PubMed | Europe PMC
 
[129]
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
 
[128]
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
 
[127]
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
 
[126]
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): 7.
PUB | DOI | WoS | PubMed | Europe PMC
 
[125]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3
Ellerbrock R, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(24): 4.
PUB | DOI | WoS | PubMed | Europe PMC
 
[124]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions
Manthe U, Weike T (2017)
JOURNAL OF CHEMICAL PHYSICS 146(6): 064117.
PUB | DOI | WoS | PubMed | Europe PMC
 
[123]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling
Mondelo-Martell M, Huarte-Larranaga F, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(8): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
[122]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach
Manthe U (2017)
JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001.
PUB | DOI | WoS | PubMed | Europe PMC
 
[121]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces
Ellerbrock R, Manthe U (2017)
CHEMICAL PHYSICS 482: 106-112.
PUB | DOI | WoS
 
[120]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Neural network based coupled diabatic potential energy surfaces for reactive scattering
Lenzen T, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(8): 084105.
PUB | DOI | WoS | PubMed | Europe PMC
 
[119]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Non-adiabatic effects in F + CHD3 reactive scattering
Palma J, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 146(21): 214117.
PUB | DOI | WoS | PubMed | Europe PMC
 
[118]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering
Zhao B, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(14): 144104.
PUB | DOI | WoS | PubMed | Europe PMC
 
[117]
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Quasi -Bound States of the F center dot CH4 Complex
Schaepers D, Manthe U (2016)
JOURNAL OF PHYSICAL CHEMISTRY A 120(19): 3186-3195.
PUB | DOI | WoS | PubMed | Europe PMC
 
[116]
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering
Manthe U, Ellerbrock R (2016)
JOURNAL OF CHEMICAL PHYSICS 144(20): 204119.
PUB | DOI | WoS | PubMed | Europe PMC
 
[115]
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Wave packet dynamics in the optimal superadiabatic approximation
Betz V, Goddard BD, Manthe U (2016)
JOURNAL OF CHEMICAL PHYSICS 144(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
[114]
2016 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[113]
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
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
Welsch R, Manthe U (2015)
The Journal of Chemical Physics 142(6): 064309.
PUB | DOI | WoS | PubMed | Europe PMC
 
[112]
2015 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[111]
2015 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[110]
2015 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[109]
2015 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[108]
2014 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[107]
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction
Welsch R, Manthe U (2014)
The Journal of Chemical Physics 141(17).
PUB | DOI | WoS | PubMed | Europe PMC
 
[106]
2014 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[105]
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model
Welsch R, Manthe U (2014)
The Journal of Chemical Physics 141(5).
PUB | DOI | WoS | PubMed | Europe PMC
 
[104]
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3
Welsch R, Manthe U (2013)
The Journal of Chemical Physics 138(16): 164118.
PUB | DOI | WoS | PubMed | Europe PMC
 
[103]
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates
Wodraszka R, Manthe U (2013)
The Journal Of Physical Chemistry A 117(32): 7246-7255.
PUB | DOI | WoS | PubMed | Europe PMC
 
[102]
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment
Westermann T, Eisfeld W, Manthe U (2013)
The Journal of Chemical Physics 139(1): 014309.
PUB | DOI | WoS | PubMed | Europe PMC
 
[101]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069
Thermal flux based analysis of state-to-state reaction probabilities
Welsch R, Manthe U (2012)
Molecular Physics 110(9-10): 703-715.
PUB | DOI | WoS
 
[100]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900
A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems
Wodraszka R, Manthe U (2012)
The Journal of Chemical Physics 136(12): 124119.
PUB | DOI | WoS | PubMed | Europe PMC
 
[99]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
Westermann T, Manthe U (2012)
The Journal Of Chemical Physics 137(22): 22A509.
PUB | DOI | WoS | PubMed | Europe PMC
 
[98]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Vibrational Dynamics of the CH4 center dot F(-)Complex
Wodraszka R, Palma J, Manthe U (2012)
The Journal Of Physical Chemistry A 116(46): 11249-11259.
PUB | DOI | WoS | PubMed | Europe PMC
 
[97]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials
Welsch R, Manthe U (2012)
The Journal Of Chemical Physics 137(24): 244106.
PUB | DOI | WoS | PubMed | Europe PMC
 
[96]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-
Palma J, Manthe U (2012)
The Journal of Chemical Physics 137(4): 044306.
PUB | DOI | WoS | PubMed | Europe PMC
 
[95]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy
Westermann T, Manthe U (2012)
The Journal of Chemical Physics 136(20): 204116.
PUB | DOI | WoS | PubMed | Europe PMC
 
[94]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342
Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde
Hammer T, Manthe U (2012)
The Journal of Chemical Physics 136(5): 054105.
PUB | DOI | WoS | PubMed | Europe PMC
 
[93]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333
State-to-state reaction probabilities within the quantum transition state framework
Welsch R, Huarte-Larranaga F, Manthe U (2012)
The Journal of Chemical Physics 136(6): 064117.
PUB | DOI | WoS | PubMed | Europe PMC
 
[92]
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations
Hammer T, Manthe U (2011)
The Journal of Chemical Physics 134(22): 224305.
PUB | DOI | WoS | PubMed | Europe PMC
 
[91]
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study
Evenhuis CR, Manthe U (2011)
The Journal of Physical Chemistry A 115(23): 5992-6001.
PUB | DOI | WoS | PubMed | Europe PMC
 
[90]
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989
Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene
Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U (2011)
The Journal of Chemical Physics 135(18): 184102.
PUB | DOI | WoS | PubMed | Europe PMC
 
[89]
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
Manthe U (2011)
Molecular Physics 109(11): 1415-1426.
PUB | DOI | WoS
 
[88]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality
Schiffel G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 133(17): 174124.
PUB | DOI | WoS | PubMed | Europe PMC
 
[87]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface
Schiffel G, Manthe U, Nyman G (2010)
JOURNAL OF PHYSICAL CHEMISTRY A 114(36): 9617-9622.
PUB | DOI | WoS | PubMed | Europe PMC
 
[86]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates
Schiffel G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(8): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
[85]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3
Schiffel G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(19): 191101.
PUB | DOI | WoS | PubMed | Europe PMC
 
[84]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator
Schiffel G, Manthe U (2010)
CHEMICAL PHYSICS 374(1-3): 118-125.
PUB | DOI | WoS
 
[83]
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675
Iterative Diagonalization of Operators
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Hans-DieterMeyer H-D, Gatti F, Worth GA (Eds); Wiley-VCH: 69-71.
PUB | DOI
 
[82]
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699
MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Meyer H-D, Gatti F, Worth GA (Eds); Wiley-VCH: 231-247.
PUB | DOI
 
[81]
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686
Correlation Discrete Variable Representation (CDVR)
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Meyer H-D, Gatti F, Worth GA (Eds); Wiley-VCH: 73-80.
PUB | DOI
 
[80]
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde
Hammer T, Coutinho-Neto MD, Viel A, Manthe U (2009)
JOURNAL OF CHEMICAL PHYSICS 131(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
[79]
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate
Andersson S, Nyman G, Arnaldsson A, Manthe U, Jonsson H (2009)
Journal of Physical Chemistry A 113(16): 4468-4478.
PUB | DOI | WoS | PubMed | Europe PMC
 
[78]
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
Manthe U (2009)
Journal of Chemical Physics 130(5): 054109.
PUB | DOI | WoS | PubMed | Europe PMC
 
[77]
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces
Evenhuis CR, Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 129(2): 024104.
PUB | DOI | WoS | PubMed | Europe PMC
 
[76]
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations
Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 128(6): 064108.
PUB | DOI | WoS | PubMed | Europe PMC
 
[75]
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates
Viel A, Eisfeld W, Evenhuis CR, Manthe U (2008)
Chemical Physics 347(1-3): 331-339.
PUB | DOI | WoS
 
[74]
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 128(16): 164116.
PUB | DOI | WoS | PubMed | Europe PMC
 
[73]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators
Evenhuis C, Nyman G, Manthe U (2007)
Journal of Chemical Physics 127(14): 144302.
PUB | DOI | WoS | PubMed | Europe PMC
 
[72]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3
Nyman G, van Harrevelt R, Manthe U (2007)
JOURNAL OF PHYSICAL CHEMISTRY A 111(41): 10331-10337.
PUB | DOI | WoS | PubMed | Europe PMC
 
[71]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Thermal rate constants for polyatomic reactions: First principles quantum theory
Huarte-Larranaga F, Manthe U (2007)
ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221(2): 171-213.
PUB | DOI | WoS
 
[70]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
Accurate quantum calculations of the reaction rates for H/D+CH4
van Harrevelt R, Nyman G, Manthe U (2007)
JOURNAL OF CHEMICAL PHYSICS 126(8): 084303.
PUB | DOI | WoS | PubMed | Europe PMC
 
[69]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination
Viel A, Coutinho-Neto MD, Manthe U (2007)
JOURNAL OF CHEMICAL PHYSICS 126(2): 024308.
PUB | DOI | WoS | PubMed | Europe PMC
 
[68]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)
Journal of Chemical Physics 124(21): 214306.
PUB | DOI | WoS | PubMed | Europe PMC
 
[67]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion
Manthe U (2006)
Chemical Physics 329(1-3): 168-178.
PUB | DOI | WoS
 
[66]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, et al. (2006)
Journal of Physical Chemistry B 110(36): 17719-17735.
PUB | DOI | WoS | PubMed | Europe PMC
 
[65]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study
van Harrevelt R, Honkala K, Norskov JK, Manthe U (2006)
Journal of Chemical Physics 124(2): 026102.
PUB | DOI | WoS | PubMed | Europe PMC
 
[64]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction
Wu T, Werner HJ, Manthe U (2006)
Journal of Chemical Physics 124(16): 164307.
PUB | DOI | WoS | PubMed | Europe PMC
 
[63]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations
van Harrevelt R, Honkala K, Norskov JK, Manthe U (2005)
Journal of Chemical Physics 122(23): 234702.
PUB | DOI | WoS | PubMed | Europe PMC
 
[62]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Reaction dynamics in the gas phase - Preface
Bowman J, Manthe U, Zhang DH (2005)
CHEMICAL PHYSICS 308(3): 199-200.
PUB | DOI | WoS
 
[61]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
Huarte-Larranaga F, Manthe U (2005)
JOURNAL OF CHEMICAL PHYSICS 123(20): 204114.
PUB | DOI | WoS | PubMed | Europe PMC
 
[60]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations
van Harrevelt R, Manthe U (2005)
JOURNAL OF CHEMICAL PHYSICS 123(6): 064106.
PUB | DOI | WoS | PubMed | Europe PMC
 
[59]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations
van Harrevelt R, Manthe U (2005)
Journal of Chemical Physics 123(12): 124706.
PUB | DOI | WoS | PubMed | Europe PMC
 
[58]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation
Viel A, Krawczyk RP, Manthe U, Domcke W (2004)
JOURNAL OF CHEMICAL PHYSICS 120(23): 11000-11010.
PUB | DOI | WoS | PubMed | Europe PMC
 
[57]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
First-principles theory for the H+CH4 -> H2+CH3 reaction
Wu T, Werner HJ, Manthe U (2004)
Science 306(5705): 2227-2229.
PUB | DOI | WoS | PubMed | Europe PMC
 
[56]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations
Coutinho-Neto MD, Viel A, Manthe U (2004)
Journal of Chemical Physics 121(19): 9207-9210.
PUB | DOI | WoS | PubMed | Europe PMC
 
[55]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction
Manthe U, Capecchi G, Werner HJ (2004)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(21): 5026-5030.
PUB | DOI | WoS
 
[54]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach
van Harrevelt R, Manthe U (2004)
Journal of Chemical Physics 121(12): 5623-5628.
PUB | DOI | WoS | PubMed | Europe PMC
 
[53]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)
van Harrevelt R, Manthe U (2004)
Journal of Chemical Physics 121(8): 3829-3835.
PUB | DOI | WoS | PubMed | Europe PMC
 
[52]
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
The sudden-polarization effect and its role in the ultrafast photochemistry of ethene
Viel A, Krawczyk RP, Manthe U, Domcke W (2003)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42(29): 3434-3436.
PUB | DOI | WoS | PubMed | Europe PMC
 
[51]
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections
Krawczyk RP, Viel A, Manthe U, Domcke W (2003)
JOURNAL OF CHEMICAL PHYSICS 119(3): 1397-1411.
PUB | DOI | WoS
 
[50]
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction
Wu T, Manthe U (2003)
JOURNAL OF CHEMICAL PHYSICS 119(1): 14-23.
PUB | DOI | WoS
 
[49]
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results
Huarte-Larranaga F, Manthe U (2003)
JOURNAL OF CHEMICAL PHYSICS 118(18): 8261-8267.
PUB | DOI | WoS
 
[48]
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval
Huarte-Larranaga F, Manthe U (2002)
JOURNAL OF CHEMICAL PHYSICS 116(7): 2863-2869.
PUB | DOI | WoS
 
[47]
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems
Manthe U (2002)
J. Theo. Comp. Chem. 1: 153.
PUB
 
[46]
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3
Huarte-Larranaga F, Manthe U (2002)
JOURNAL OF CHEMICAL PHYSICS 117(10): 4635-4638.
PUB | DOI
 
[45]
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Quantum Molecular Dynamics with Wave Packets
Manthe U (2002)
In: NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. J. G, D. M, A. M (Eds); , 10. Jülich: NIC: 361.
PUB
 
[44]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation
Manthe U, Huarte-Larranaga F (2001)
CHEMICAL PHYSICS LETTERS 349(3-4): 321-328.
PUB | DOI | WoS
 
[43]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations
Huarte-Larranaga F, Manthe U (2001)
JOURNAL OF PHYSICAL CHEMISTRY A 105(12): 2522-2529.
PUB | DOI | WoS
 
[42]
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Reaction Rates
Manthe U (2001)
In: Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. W. J (Ed); Berlin/Heidelberg: Springer-Verlag: 167.
PUB
 
[41]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics
Santer M, Manthe U, Stock G (2001)
JOURNAL OF CHEMICAL PHYSICS 114(5): 2001-2012.
PUB | DOI | WoS
 
[40]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster
Meier C, Manthe U (2001)
JOURNAL OF CHEMICAL PHYSICS 115(12): 5477-5484.
PUB | DOI | WoS
 
[39]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction
Bowman JM, Wang DY, Huang XC, Huarte-Larranaga F, Manthe U (2001)
JOURNAL OF CHEMICAL PHYSICS 114(21): 9683-9684.
PUB | DOI | WoS
 
[38]
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Direct Calculation of Reaction Rates
Manthe U (2000)
In: Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Riganelli A, Lagana A (Eds); Berlin/Heidelberg: Springer-Verlag: 130.
PUB
 
[37]
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results
Manthe U, Matzkies F (2000)
JOURNAL OF CHEMICAL PHYSICS 113(14): 5725-5731.
PUB | DOI | WoS
 
[36]
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Reaction dynamics
Manthe U (2000)
NACHRICHTEN AUS DER CHEMIE 48(3): 305-308.
PUB
 
[35]
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate
Huarte-Larranaga F, Manthe U (2000)
JOURNAL OF CHEMICAL PHYSICS 113(13): 5115-5118.
PUB | DOI | WoS
 
[34]
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl
Matzkies F, Manthe U (2000)
JOURNAL OF CHEMICAL PHYSICS 112(1): 130-136.
PUB | DOI | WoS
 
[33]
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction
Manthe U, Bian WS, Werner HJ (1999)
CHEMICAL PHYSICS LETTERS 313(3-4): 647-654.
PUB | DOI | WoS
 
[32]
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach
Matzkies F, Manthe U (1999)
JOURNAL OF CHEMICAL PHYSICS 110(1): 88-96.
PUB | DOI | WoS
 
[31]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses
Meier C, Engel V, Manthe U (1998)
JOURNAL OF CHEMICAL PHYSICS 109(1): 36-41.
PUB | DOI | WoS
 
[30]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN
Manthe U, Matzkies F (1998)
CHEMICAL PHYSICS LETTERS 282(5-6): 442-449.
PUB | DOI | WoS
 
[29]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine
Gerdts T, Manthe U (1998)
CHEMICAL PHYSICS LETTERS 295(3): 167-174.
PUB | DOI | WoS
 
[28]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Variational wave packet method for dissipative photodesorption problems
Pesce L, Gerdts Y, Manthe U, Saalfrank P (1998)
CHEMICAL PHYSICS LETTERS 288(2-4): 383-390.
PUB | DOI | WoS
 
[27]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH
Matzkies F, Manthe U (1998)
JOURNAL OF CHEMICAL PHYSICS 108(12): 4828-4836.
PUB | DOI | WoS
 
[26]
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
The resonance Raman spectrum of CH3I: An application of the MCTDH approach
Gerdts T, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 107(17): 6584-6593.
PUB | DOI | WoS
 
[25]
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
A wave packet approach to the Liouville-von Neumann equation for dissipative systems
Gerdts T, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 106(8): 3017-3023.
PUB | DOI | WoS
 
[24]
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants
Matzkies F, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 106(7): 2646-2653.
PUB | DOI | WoS
 
[23]
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Improved L(2)-stabilization theory to compute resonances under multichannel conditions
Salzgeber RF, Manthe U, Weiss T, Schlier C (1996)
CHEMICAL PHYSICS LETTERS 249(3-4): 237-243.
PUB | DOI | WoS
 
[22]
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
A time-dependent discrete variable representation for (multiconfiguration) Hartree methods
Manthe U (1996)
JOURNAL OF CHEMICAL PHYSICS 105(16): 6989-6994.
PUB | DOI | WoS
 
[21]
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems
Manthe U (1996)
In: Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. M. C (Ed); Singapore: World Scientific Publishing: 90.
PUB
 
[20]
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates
Manthe U, Matzkies F (1996)
CHEMICAL PHYSICS LETTERS 252(1-2): 71-76.
PUB | DOI | WoS
 
[19]
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets
Manthe U (1995)
CHEMICAL PHYSICS LETTERS 241(5-6): 497-501.
PUB | DOI | WoS
 
[18]
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
A new time-dependent approach to the direct calculation of reaction rates
Manthe U (1995)
JOURNAL OF CHEMICAL PHYSICS 102(23): 9205-9213.
PUB | DOI | WoS
 
[17]
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275
Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states
Manthe U (1994)
JOURNAL OF CHEMICAL PHYSICS 101(3): 2652-2653.
PUB | DOI | WoS
 
[16]
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH)
Vef A, Manthe U, Gütlich P, Hauser A (1994)
JOURNAL OF CHEMICAL PHYSICS 101(11): 9326-9332.
PUB | DOI | WoS
 
[15]
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
Time-dependent photodissociation of methyl iodide with five active modes
Hammerich AD, Manthe U, Kosloff R, Meyer HD, Cederbaum LS (1994)
JOURNAL OF CHEMICAL PHYSICS 101(7): 5623-5646.
PUB | DOI | WoS
 
[14]
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271
Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models
Manthe U, Seideman T, Miller WH (1994)
JOURNAL OF CHEMICAL PHYSICS 101(6): 4759-4768.
PUB | DOI | WoS
 
[13]
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277
Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction
Manthe U, Seideman T, Miller WH (1993)
JOURNAL OF CHEMICAL PHYSICS 99(12): 10078-10081.
PUB | DOI | WoS
 
[12]
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284
Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide
Manthe U, Hammerich AD (1993)
CHEMICAL PHYSICS LETTERS 211(1): 7-14.
PUB | DOI | WoS
 
[11]
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
The Cumulative Reaction Probability as Eigenvalue Problem
Manthe U, Miller WH (1993)
JOURNAL OF CHEMICAL PHYSICS 99(5): 3411-3419.
PUB | DOI | WoS
 
[10]
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287
Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2
Manthe U, Meyer HD, Cederbaum LS (1992)
JOURNAL OF CHEMICAL PHYSICS 97(12): 9062-9071.
PUB | DOI | WoS
 
[9]
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
Approximate methods for time evolution of wave packets
H.-D. M, Manthe U, J. K, L. S. C (1992)
In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 223.
PUB
 
[8]
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291
Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl
Manthe U, Meyer HD, Cederbaum LS (1992)
JOURNAL OF CHEMICAL PHYSICS 97(5): 3199-3213.
PUB | DOI | WoS
 
[7]
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846
Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces
H. K, Manthe U (1992)
In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 83.
PUB
 
[6]
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299
Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces
Manthe U, Köppel H (1991)
CHEMICAL PHYSICS LETTERS 178(1): 36-42.
PUB | DOI | WoS
 
[5]
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295
Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study
Manthe U, Köppel H, Cederbaum LS (1991)
JOURNAL OF CHEMICAL PHYSICS 95(3): 1708-1720.
PUB | DOI | WoS
 
[4]
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302
Advances in Mössbauer Emission-Spectroscopy
Spiering H, Alflen M, Gütlich P, Hauser A, Hennen C, Manthe U, Tuzek F (1990)
HYPERFINE INTERACTIONS 53(1-4): 113-141.
PUB
 
[3]
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316
The multi-configurational time-dependent Hartree approach
Meyer HD, Manthe U, Cederbaum LS (1990)
CHEMICAL PHYSICS LETTERS 165(1): 73-78.
PUB | DOI | WoS
 
[2]
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310
Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior
Manthe U, Köppel H (1990)
JOURNAL OF CHEMICAL PHYSICS 93(3): 1658-1669.
PUB | DOI | WoS
 
[1]
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313
New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis
Manthe U, Köppel H (1990)
JOURNAL OF CHEMICAL PHYSICS 93(1): 345-356.
PUB | DOI | WoS
 
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[131]
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 | PubMed | Europe PMC
 
[130]
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): 064102.
PUB | DOI | WoS | PubMed | Europe PMC
 
[129]
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
 
[128]
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
 
[127]
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
 
[126]
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): 7.
PUB | DOI | WoS | PubMed | Europe PMC
 
[125]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3
Ellerbrock R, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(24): 4.
PUB | DOI | WoS | PubMed | Europe PMC
 
[124]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions
Manthe U, Weike T (2017)
JOURNAL OF CHEMICAL PHYSICS 146(6): 064117.
PUB | DOI | WoS | PubMed | Europe PMC
 
[123]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling
Mondelo-Martell M, Huarte-Larranaga F, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(8): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
[122]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach
Manthe U (2017)
JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001.
PUB | DOI | WoS | PubMed | Europe PMC
 
[121]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces
Ellerbrock R, Manthe U (2017)
CHEMICAL PHYSICS 482: 106-112.
PUB | DOI | WoS
 
[120]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Neural network based coupled diabatic potential energy surfaces for reactive scattering
Lenzen T, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(8): 084105.
PUB | DOI | WoS | PubMed | Europe PMC
 
[119]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Non-adiabatic effects in F + CHD3 reactive scattering
Palma J, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 146(21): 214117.
PUB | DOI | WoS | PubMed | Europe PMC
 
[118]
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering
Zhao B, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(14): 144104.
PUB | DOI | WoS | PubMed | Europe PMC
 
[117]
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Quasi -Bound States of the F center dot CH4 Complex
Schaepers D, Manthe U (2016)
JOURNAL OF PHYSICAL CHEMISTRY A 120(19): 3186-3195.
PUB | DOI | WoS | PubMed | Europe PMC
 
[116]
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering
Manthe U, Ellerbrock R (2016)
JOURNAL OF CHEMICAL PHYSICS 144(20): 204119.
PUB | DOI | WoS | PubMed | Europe PMC
 
[115]
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Wave packet dynamics in the optimal superadiabatic approximation
Betz V, Goddard BD, Manthe U (2016)
JOURNAL OF CHEMICAL PHYSICS 144(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
[114]
2016 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[113]
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
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
Welsch R, Manthe U (2015)
The Journal of Chemical Physics 142(6): 064309.
PUB | DOI | WoS | PubMed | Europe PMC
 
[112]
2015 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[111]
2015 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[110]
2015 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[109]
2015 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[108]
2014 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[107]
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction
Welsch R, Manthe U (2014)
The Journal of Chemical Physics 141(17).
PUB | DOI | WoS | PubMed | Europe PMC
 
[106]
2014 | Zeitschriftenaufsatz | Veröffentlicht | 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
 
[105]
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model
Welsch R, Manthe U (2014)
The Journal of Chemical Physics 141(5).
PUB | DOI | WoS | PubMed | Europe PMC
 
[104]
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3
Welsch R, Manthe U (2013)
The Journal of Chemical Physics 138(16): 164118.
PUB | DOI | WoS | PubMed | Europe PMC
 
[103]
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates
Wodraszka R, Manthe U (2013)
The Journal Of Physical Chemistry A 117(32): 7246-7255.
PUB | DOI | WoS | PubMed | Europe PMC
 
[102]
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment
Westermann T, Eisfeld W, Manthe U (2013)
The Journal of Chemical Physics 139(1): 014309.
PUB | DOI | WoS | PubMed | Europe PMC
 
[101]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069
Thermal flux based analysis of state-to-state reaction probabilities
Welsch R, Manthe U (2012)
Molecular Physics 110(9-10): 703-715.
PUB | DOI | WoS
 
[100]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900
A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems
Wodraszka R, Manthe U (2012)
The Journal of Chemical Physics 136(12): 124119.
PUB | DOI | WoS | PubMed | Europe PMC
 
[99]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
Westermann T, Manthe U (2012)
The Journal Of Chemical Physics 137(22): 22A509.
PUB | DOI | WoS | PubMed | Europe PMC
 
[98]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Vibrational Dynamics of the CH4 center dot F(-)Complex
Wodraszka R, Palma J, Manthe U (2012)
The Journal Of Physical Chemistry A 116(46): 11249-11259.
PUB | DOI | WoS | PubMed | Europe PMC
 
[97]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials
Welsch R, Manthe U (2012)
The Journal Of Chemical Physics 137(24): 244106.
PUB | DOI | WoS | PubMed | Europe PMC
 
[96]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-
Palma J, Manthe U (2012)
The Journal of Chemical Physics 137(4): 044306.
PUB | DOI | WoS | PubMed | Europe PMC
 
[95]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy
Westermann T, Manthe U (2012)
The Journal of Chemical Physics 136(20): 204116.
PUB | DOI | WoS | PubMed | Europe PMC
 
[94]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342
Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde
Hammer T, Manthe U (2012)
The Journal of Chemical Physics 136(5): 054105.
PUB | DOI | WoS | PubMed | Europe PMC
 
[93]
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333
State-to-state reaction probabilities within the quantum transition state framework
Welsch R, Huarte-Larranaga F, Manthe U (2012)
The Journal of Chemical Physics 136(6): 064117.
PUB | DOI | WoS | PubMed | Europe PMC
 
[92]
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations
Hammer T, Manthe U (2011)
The Journal of Chemical Physics 134(22): 224305.
PUB | DOI | WoS | PubMed | Europe PMC
 
[91]
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study
Evenhuis CR, Manthe U (2011)
The Journal of Physical Chemistry A 115(23): 5992-6001.
PUB | DOI | WoS | PubMed | Europe PMC
 
[90]
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989
Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene
Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U (2011)
The Journal of Chemical Physics 135(18): 184102.
PUB | DOI | WoS | PubMed | Europe PMC
 
[89]
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
Manthe U (2011)
Molecular Physics 109(11): 1415-1426.
PUB | DOI | WoS
 
[88]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality
Schiffel G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 133(17): 174124.
PUB | DOI | WoS | PubMed | Europe PMC
 
[87]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface
Schiffel G, Manthe U, Nyman G (2010)
JOURNAL OF PHYSICAL CHEMISTRY A 114(36): 9617-9622.
PUB | DOI | WoS | PubMed | Europe PMC
 
[86]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates
Schiffel G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(8): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
[85]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3
Schiffel G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(19): 191101.
PUB | DOI | WoS | PubMed | Europe PMC
 
[84]
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator
Schiffel G, Manthe U (2010)
CHEMICAL PHYSICS 374(1-3): 118-125.
PUB | DOI | WoS
 
[83]
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675
Iterative Diagonalization of Operators
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Hans-DieterMeyer H-D, Gatti F, Worth GA (Eds); Wiley-VCH: 69-71.
PUB | DOI
 
[82]
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699
MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Meyer H-D, Gatti F, Worth GA (Eds); Wiley-VCH: 231-247.
PUB | DOI
 
[81]
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686
Correlation Discrete Variable Representation (CDVR)
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Meyer H-D, Gatti F, Worth GA (Eds); Wiley-VCH: 73-80.
PUB | DOI
 
[80]
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde
Hammer T, Coutinho-Neto MD, Viel A, Manthe U (2009)
JOURNAL OF CHEMICAL PHYSICS 131(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
[79]
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate
Andersson S, Nyman G, Arnaldsson A, Manthe U, Jonsson H (2009)
Journal of Physical Chemistry A 113(16): 4468-4478.
PUB | DOI | WoS | PubMed | Europe PMC
 
[78]
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
Manthe U (2009)
Journal of Chemical Physics 130(5): 054109.
PUB | DOI | WoS | PubMed | Europe PMC
 
[77]
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces
Evenhuis CR, Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 129(2): 024104.
PUB | DOI | WoS | PubMed | Europe PMC
 
[76]
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations
Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 128(6): 064108.
PUB | DOI | WoS | PubMed | Europe PMC
 
[75]
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates
Viel A, Eisfeld W, Evenhuis CR, Manthe U (2008)
Chemical Physics 347(1-3): 331-339.
PUB | DOI | WoS
 
[74]
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 128(16): 164116.
PUB | DOI | WoS | PubMed | Europe PMC
 
[73]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators
Evenhuis C, Nyman G, Manthe U (2007)
Journal of Chemical Physics 127(14): 144302.
PUB | DOI | WoS | PubMed | Europe PMC
 
[72]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3
Nyman G, van Harrevelt R, Manthe U (2007)
JOURNAL OF PHYSICAL CHEMISTRY A 111(41): 10331-10337.
PUB | DOI | WoS | PubMed | Europe PMC
 
[71]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Thermal rate constants for polyatomic reactions: First principles quantum theory
Huarte-Larranaga F, Manthe U (2007)
ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221(2): 171-213.
PUB | DOI | WoS
 
[70]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
Accurate quantum calculations of the reaction rates for H/D+CH4
van Harrevelt R, Nyman G, Manthe U (2007)
JOURNAL OF CHEMICAL PHYSICS 126(8): 084303.
PUB | DOI | WoS | PubMed | Europe PMC
 
[69]
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination
Viel A, Coutinho-Neto MD, Manthe U (2007)
JOURNAL OF CHEMICAL PHYSICS 126(2): 024308.
PUB | DOI | WoS | PubMed | Europe PMC
 
[68]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)
Journal of Chemical Physics 124(21): 214306.
PUB | DOI | WoS | PubMed | Europe PMC
 
[67]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion
Manthe U (2006)
Chemical Physics 329(1-3): 168-178.
PUB | DOI | WoS
 
[66]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, et al. (2006)
Journal of Physical Chemistry B 110(36): 17719-17735.
PUB | DOI | WoS | PubMed | Europe PMC
 
[65]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study
van Harrevelt R, Honkala K, Norskov JK, Manthe U (2006)
Journal of Chemical Physics 124(2): 026102.
PUB | DOI | WoS | PubMed | Europe PMC
 
[64]
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction
Wu T, Werner HJ, Manthe U (2006)
Journal of Chemical Physics 124(16): 164307.
PUB | DOI | WoS | PubMed | Europe PMC
 
[63]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations
van Harrevelt R, Honkala K, Norskov JK, Manthe U (2005)
Journal of Chemical Physics 122(23): 234702.
PUB | DOI | WoS | PubMed | Europe PMC
 
[62]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Reaction dynamics in the gas phase - Preface
Bowman J, Manthe U, Zhang DH (2005)
CHEMICAL PHYSICS 308(3): 199-200.
PUB | DOI | WoS
 
[61]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
Huarte-Larranaga F, Manthe U (2005)
JOURNAL OF CHEMICAL PHYSICS 123(20): 204114.
PUB | DOI | WoS | PubMed | Europe PMC
 
[60]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations
van Harrevelt R, Manthe U (2005)
JOURNAL OF CHEMICAL PHYSICS 123(6): 064106.
PUB | DOI | WoS | PubMed | Europe PMC
 
[59]
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations
van Harrevelt R, Manthe U (2005)
Journal of Chemical Physics 123(12): 124706.
PUB | DOI | WoS | PubMed | Europe PMC
 
[58]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation
Viel A, Krawczyk RP, Manthe U, Domcke W (2004)
JOURNAL OF CHEMICAL PHYSICS 120(23): 11000-11010.
PUB | DOI | WoS | PubMed | Europe PMC
 
[57]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
First-principles theory for the H+CH4 -> H2+CH3 reaction
Wu T, Werner HJ, Manthe U (2004)
Science 306(5705): 2227-2229.
PUB | DOI | WoS | PubMed | Europe PMC
 
[56]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations
Coutinho-Neto MD, Viel A, Manthe U (2004)
Journal of Chemical Physics 121(19): 9207-9210.
PUB | DOI | WoS | PubMed | Europe PMC
 
[55]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction
Manthe U, Capecchi G, Werner HJ (2004)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(21): 5026-5030.
PUB | DOI | WoS
 
[54]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach
van Harrevelt R, Manthe U (2004)
Journal of Chemical Physics 121(12): 5623-5628.
PUB | DOI | WoS | PubMed | Europe PMC
 
[53]
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)
van Harrevelt R, Manthe U (2004)
Journal of Chemical Physics 121(8): 3829-3835.
PUB | DOI | WoS | PubMed | Europe PMC
 
[52]
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
The sudden-polarization effect and its role in the ultrafast photochemistry of ethene
Viel A, Krawczyk RP, Manthe U, Domcke W (2003)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42(29): 3434-3436.
PUB | DOI | WoS | PubMed | Europe PMC
 
[51]
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections
Krawczyk RP, Viel A, Manthe U, Domcke W (2003)
JOURNAL OF CHEMICAL PHYSICS 119(3): 1397-1411.
PUB | DOI | WoS
 
[50]
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction
Wu T, Manthe U (2003)
JOURNAL OF CHEMICAL PHYSICS 119(1): 14-23.
PUB | DOI | WoS
 
[49]
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results
Huarte-Larranaga F, Manthe U (2003)
JOURNAL OF CHEMICAL PHYSICS 118(18): 8261-8267.
PUB | DOI | WoS
 
[48]
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval
Huarte-Larranaga F, Manthe U (2002)
JOURNAL OF CHEMICAL PHYSICS 116(7): 2863-2869.
PUB | DOI | WoS
 
[47]
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems
Manthe U (2002)
J. Theo. Comp. Chem. 1: 153.
PUB
 
[46]
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3
Huarte-Larranaga F, Manthe U (2002)
JOURNAL OF CHEMICAL PHYSICS 117(10): 4635-4638.
PUB | DOI
 
[45]
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Quantum Molecular Dynamics with Wave Packets
Manthe U (2002)
In: NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. J. G, D. M, A. M (Eds); , 10. Jülich: NIC: 361.
PUB
 
[44]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation
Manthe U, Huarte-Larranaga F (2001)
CHEMICAL PHYSICS LETTERS 349(3-4): 321-328.
PUB | DOI | WoS
 
[43]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations
Huarte-Larranaga F, Manthe U (2001)
JOURNAL OF PHYSICAL CHEMISTRY A 105(12): 2522-2529.
PUB | DOI | WoS
 
[42]
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Reaction Rates
Manthe U (2001)
In: Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. W. J (Ed); Berlin/Heidelberg: Springer-Verlag: 167.
PUB
 
[41]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics
Santer M, Manthe U, Stock G (2001)
JOURNAL OF CHEMICAL PHYSICS 114(5): 2001-2012.
PUB | DOI | WoS
 
[40]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster
Meier C, Manthe U (2001)
JOURNAL OF CHEMICAL PHYSICS 115(12): 5477-5484.
PUB | DOI | WoS
 
[39]
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction
Bowman JM, Wang DY, Huang XC, Huarte-Larranaga F, Manthe U (2001)
JOURNAL OF CHEMICAL PHYSICS 114(21): 9683-9684.
PUB | DOI | WoS
 
[38]
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Direct Calculation of Reaction Rates
Manthe U (2000)
In: Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Riganelli A, Lagana A (Eds); Berlin/Heidelberg: Springer-Verlag: 130.
PUB
 
[37]
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results
Manthe U, Matzkies F (2000)
JOURNAL OF CHEMICAL PHYSICS 113(14): 5725-5731.
PUB | DOI | WoS
 
[36]
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Reaction dynamics
Manthe U (2000)
NACHRICHTEN AUS DER CHEMIE 48(3): 305-308.
PUB
 
[35]
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate
Huarte-Larranaga F, Manthe U (2000)
JOURNAL OF CHEMICAL PHYSICS 113(13): 5115-5118.
PUB | DOI | WoS
 
[34]
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl
Matzkies F, Manthe U (2000)
JOURNAL OF CHEMICAL PHYSICS 112(1): 130-136.
PUB | DOI | WoS
 
[33]
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction
Manthe U, Bian WS, Werner HJ (1999)
CHEMICAL PHYSICS LETTERS 313(3-4): 647-654.
PUB | DOI | WoS
 
[32]
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach
Matzkies F, Manthe U (1999)
JOURNAL OF CHEMICAL PHYSICS 110(1): 88-96.
PUB | DOI | WoS
 
[31]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses
Meier C, Engel V, Manthe U (1998)
JOURNAL OF CHEMICAL PHYSICS 109(1): 36-41.
PUB | DOI | WoS
 
[30]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN
Manthe U, Matzkies F (1998)
CHEMICAL PHYSICS LETTERS 282(5-6): 442-449.
PUB | DOI | WoS
 
[29]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine
Gerdts T, Manthe U (1998)
CHEMICAL PHYSICS LETTERS 295(3): 167-174.
PUB | DOI | WoS
 
[28]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Variational wave packet method for dissipative photodesorption problems
Pesce L, Gerdts Y, Manthe U, Saalfrank P (1998)
CHEMICAL PHYSICS LETTERS 288(2-4): 383-390.
PUB | DOI | WoS
 
[27]
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH
Matzkies F, Manthe U (1998)
JOURNAL OF CHEMICAL PHYSICS 108(12): 4828-4836.
PUB | DOI | WoS
 
[26]
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
The resonance Raman spectrum of CH3I: An application of the MCTDH approach
Gerdts T, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 107(17): 6584-6593.
PUB | DOI | WoS
 
[25]
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
A wave packet approach to the Liouville-von Neumann equation for dissipative systems
Gerdts T, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 106(8): 3017-3023.
PUB | DOI | WoS
 
[24]
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants
Matzkies F, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 106(7): 2646-2653.
PUB | DOI | WoS
 
[23]
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Improved L(2)-stabilization theory to compute resonances under multichannel conditions
Salzgeber RF, Manthe U, Weiss T, Schlier C (1996)
CHEMICAL PHYSICS LETTERS 249(3-4): 237-243.
PUB | DOI | WoS
 
[22]
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
A time-dependent discrete variable representation for (multiconfiguration) Hartree methods
Manthe U (1996)
JOURNAL OF CHEMICAL PHYSICS 105(16): 6989-6994.
PUB | DOI | WoS
 
[21]
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems
Manthe U (1996)
In: Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. M. C (Ed); Singapore: World Scientific Publishing: 90.
PUB
 
[20]
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates
Manthe U, Matzkies F (1996)
CHEMICAL PHYSICS LETTERS 252(1-2): 71-76.
PUB | DOI | WoS
 
[19]
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets
Manthe U (1995)
CHEMICAL PHYSICS LETTERS 241(5-6): 497-501.
PUB | DOI | WoS
 
[18]
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
A new time-dependent approach to the direct calculation of reaction rates
Manthe U (1995)
JOURNAL OF CHEMICAL PHYSICS 102(23): 9205-9213.
PUB | DOI | WoS
 
[17]
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275
Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states
Manthe U (1994)
JOURNAL OF CHEMICAL PHYSICS 101(3): 2652-2653.
PUB | DOI | WoS
 
[16]
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH)
Vef A, Manthe U, Gütlich P, Hauser A (1994)
JOURNAL OF CHEMICAL PHYSICS 101(11): 9326-9332.
PUB | DOI | WoS
 
[15]
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
Time-dependent photodissociation of methyl iodide with five active modes
Hammerich AD, Manthe U, Kosloff R, Meyer HD, Cederbaum LS (1994)
JOURNAL OF CHEMICAL PHYSICS 101(7): 5623-5646.
PUB | DOI | WoS
 
[14]
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271
Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models
Manthe U, Seideman T, Miller WH (1994)
JOURNAL OF CHEMICAL PHYSICS 101(6): 4759-4768.
PUB | DOI | WoS
 
[13]
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277
Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction
Manthe U, Seideman T, Miller WH (1993)
JOURNAL OF CHEMICAL PHYSICS 99(12): 10078-10081.
PUB | DOI | WoS
 
[12]
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284
Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide
Manthe U, Hammerich AD (1993)
CHEMICAL PHYSICS LETTERS 211(1): 7-14.
PUB | DOI | WoS
 
[11]
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
The Cumulative Reaction Probability as Eigenvalue Problem
Manthe U, Miller WH (1993)
JOURNAL OF CHEMICAL PHYSICS 99(5): 3411-3419.
PUB | DOI | WoS
 
[10]
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287
Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2
Manthe U, Meyer HD, Cederbaum LS (1992)
JOURNAL OF CHEMICAL PHYSICS 97(12): 9062-9071.
PUB | DOI | WoS
 
[9]
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
Approximate methods for time evolution of wave packets
H.-D. M, Manthe U, J. K, L. S. C (1992)
In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 223.
PUB
 
[8]
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291
Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl
Manthe U, Meyer HD, Cederbaum LS (1992)
JOURNAL OF CHEMICAL PHYSICS 97(5): 3199-3213.
PUB | DOI | WoS
 
[7]
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846
Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces
H. K, Manthe U (1992)
In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 83.
PUB
 
[6]
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299
Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces
Manthe U, Köppel H (1991)
CHEMICAL PHYSICS LETTERS 178(1): 36-42.
PUB | DOI | WoS
 
[5]
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295
Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study
Manthe U, Köppel H, Cederbaum LS (1991)
JOURNAL OF CHEMICAL PHYSICS 95(3): 1708-1720.
PUB | DOI | WoS
 
[4]
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302
Advances in Mössbauer Emission-Spectroscopy
Spiering H, Alflen M, Gütlich P, Hauser A, Hennen C, Manthe U, Tuzek F (1990)
HYPERFINE INTERACTIONS 53(1-4): 113-141.
PUB
 
[3]
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316
The multi-configurational time-dependent Hartree approach
Meyer HD, Manthe U, Cederbaum LS (1990)
CHEMICAL PHYSICS LETTERS 165(1): 73-78.
PUB | DOI | WoS
 
[2]
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310
Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior
Manthe U, Köppel H (1990)
JOURNAL OF CHEMICAL PHYSICS 93(3): 1658-1669.
PUB | DOI | WoS
 
[1]
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313
New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis
Manthe U, Köppel H (1990)
JOURNAL OF CHEMICAL PHYSICS 93(1): 345-356.
PUB | DOI | WoS
 
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