Prof. Dr. Uwe Manthe

uwe.manthe [at] uni-bielefeld.de
PEVZ-ID
109657

127 Publications

Mark all

[127]
2018 | Journal Article | PUB-ID: 2921232
D. Schapers, B. Zhao, and U. Manthe, Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane, CHEMICAL PHYSICS 509, 37 (2018).
PUB | DOI | WoS
 
[126]
2018 | Journal Article | PUB-ID: 2921234
R. Ellerbrock and U. Manthe, Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations, JOURNAL OF CHEMICAL PHYSICS 148, (2018).
PUB | DOI | WoS | PubMed | Europe PMC
 
[125]
2017 | Journal Article | PUB-ID: 2917175
R. Ellerbrock and U. Manthe, Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3, JOURNAL OF CHEMICAL PHYSICS 147, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[124]
2017 | Journal Article | PUB-ID: 2915003
B. Zhao and U. Manthe, A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering, JOURNAL OF CHEMICAL PHYSICS 147, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[123]
2017 | Journal Article | PUB-ID: 2914103
T. Lenzen and U. Manthe, Neural network based coupled diabatic potential energy surfaces for reactive scattering, JOURNAL OF CHEMICAL PHYSICS 147, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[122]
2017 | Journal Article | PUB-ID: 2914104
M. Mondelo-Martell, F. Huarte-Larranaga, and U. Manthe, Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling, JOURNAL OF CHEMICAL PHYSICS 147, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[121]
2017 | Journal Article | PUB-ID: 2912681
J. Palma and U. Manthe, Non-adiabatic effects in F + CHD3 reactive scattering, JOURNAL OF CHEMICAL PHYSICS 146, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[120]
2017 | Journal Article | PUB-ID: 2912335
U. Manthe, Wavepacket dynamics and the multi-configurational time-dependent Hartree approach, JOURNAL OF PHYSICS-CONDENSED MATTER 29, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[119]
2017 | Journal Article | PUB-ID: 2910348
U. Manthe and T. Weike, On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions, JOURNAL OF CHEMICAL PHYSICS 146, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[118]
2017 | Journal Article | PUB-ID: 2910377
R. Ellerbrock and U. Manthe, H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces, CHEMICAL PHYSICS 482, 106 (2017).
PUB | DOI | WoS
 
[117]
2016 | Journal Article | PUB-ID: 2917134
D. Schaepers and U. Manthe, Quasi -Bound States of the F center dot CH4 Complex, JOURNAL OF PHYSICAL CHEMISTRY A 120, 3186 (2016).
PUB | DOI | WoS | PubMed | Europe PMC
 
[116]
2016 | Journal Article | PUB-ID: 2905130
V. Betz, B. D. Goddard, and U. Manthe, Wave packet dynamics in the optimal superadiabatic approximation, JOURNAL OF CHEMICAL PHYSICS 144, (2016).
PUB | DOI | WoS | PubMed | Europe PMC
 
[115]
2016 | Journal Article | PUB-ID: 2904699
U. Manthe and R. Ellerbrock, S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering, JOURNAL OF CHEMICAL PHYSICS 144, (2016).
PUB | DOI | WoS | PubMed | Europe PMC
 
[114]
2016 | Journal Article | PUB-ID: 2904700
J. Qi, et al., Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction, JOURNAL OF CHEMICAL PHYSICS 144, (2016).
PUB | DOI | WoS | PubMed | Europe PMC
 
[113]
2015 | Journal Article | PUB-ID: 2728359
R. Welsch and U. Manthe, Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES, The Journal of Chemical Physics 142, (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[112]
2015 | Journal Article | PUB-ID: 2901249
J. Palma and U. Manthe, A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface, Journal of Physical Chemistry A 119, 12209 (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[111]
2015 | Journal Article | PUB-ID: 2901028
R. Wodraszka and U. Manthe, Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule, Journal of Physical Chemistry Letters 6, 4229 (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[110]
2015 | Journal Article | PUB-ID: 2766890
U. Manthe, The multi-configurational time-dependent Hartree approach revisited, The Journal of Chemical Physics 142, (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[109]
2015 | Journal Article | PUB-ID: 2723790
R. Welsch and U. Manthe, Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering, The Journal of Physical Chemistry Letters 6, 338 (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[108]
2014 | Journal Article | PUB-ID: 2710542
R. Welsch and U. Manthe, The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction, The Journal of Chemical Physics 141, (2014).
PUB | DOI | WoS | PubMed | Europe PMC
 
[107]
2014 | Journal Article | PUB-ID: 2697400
R. Welsch and U. Manthe, Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model, The Journal of Chemical Physics 141, (2014).
PUB | DOI | WoS | PubMed | Europe PMC
 
[106]
2014 | Journal Article | PUB-ID: 2690857
U. Manthe and R. Welsch, Correlation functions for fully or partially state-resolved reactive scattering calculations, The Journal of Chemical Physics 140, (2014).
PUB | DOI | WoS | PubMed | Europe PMC
 
[105]
2014 | Journal Article | PUB-ID: 2656756
T. Westermann, et al., Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane, Angewandte Chemie International Edition 53, 1122 (2014).
PUB | DOI | WoS | PubMed | Europe PMC
 
[104]
2013 | Journal Article | PUB-ID: 2636062
R. Wodraszka and U. Manthe, Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates, The Journal Of Physical Chemistry A 117, 7246 (2013).
PUB | DOI | WoS | PubMed | Europe PMC
 
[103]
2013 | Journal Article | PUB-ID: 2622286
T. Westermann, W. Eisfeld, and U. Manthe, Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment, The Journal of Chemical Physics 139, (2013).
PUB | DOI | WoS | PubMed | Europe PMC
 
[102]
2013 | Journal Article | PUB-ID: 2607293
R. Welsch and U. Manthe, Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3, The Journal of Chemical Physics 138, (2013).
PUB | DOI | WoS | PubMed | Europe PMC
 
[101]
2012 | Journal Article | PUB-ID: 2509952
T. Westermann and U. Manthe, First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy, The Journal of Chemical Physics 136, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[100]
2012 | Journal Article | PUB-ID: 2553307
T. Westermann and U. Manthe, Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine, The Journal Of Chemical Physics 137, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[99]
2012 | Journal Article | PUB-ID: 2510069
R. Welsch and U. Manthe, Thermal flux based analysis of state-to-state reaction probabilities, Molecular Physics 110, 703 (2012).
PUB | DOI | WoS
 
[98]
2012 | Journal Article | PUB-ID: 2553291
R. Welsch and U. Manthe, Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials, The Journal Of Chemical Physics 137, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[97]
2012 | Journal Article | PUB-ID: 2548457
R. Wodraszka, J. Palma, and U. Manthe, Vibrational Dynamics of the CH4 center dot F(-)Complex, The Journal Of Physical Chemistry A 116, 11249 (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[96]
2012 | Journal Article | PUB-ID: 2530527
J. Palma and U. Manthe, A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-, The Journal of Chemical Physics 137, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[95]
2012 | Journal Article | PUB-ID: 2501900
R. Wodraszka and U. Manthe, A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems, The Journal of Chemical Physics 136, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[94]
2012 | Journal Article | PUB-ID: 2489333
R. Welsch, F. Huarte-Larranaga, and U. Manthe, State-to-state reaction probabilities within the quantum transition state framework, The Journal of Chemical Physics 136, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[93]
2012 | Journal Article | PUB-ID: 2489342
T. Hammer and U. Manthe, Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde, The Journal of Chemical Physics 136, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[92]
2011 | Journal Article | PUB-ID: 2289487
C. R. Evenhuis and U. Manthe, Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study, The Journal of Physical Chemistry A 115, 5992 (2011).
PUB | DOI | WoS | PubMed | Europe PMC
 
[91]
2011 | Journal Article | PUB-ID: 2446989
T. Westermann, et al., 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, The Journal of Chemical Physics 135, (2011).
PUB | DOI | WoS | PubMed | Europe PMC
 
[90]
2011 | Journal Article | PUB-ID: 2289406
T. Hammer and U. Manthe, Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations, The Journal of Chemical Physics 134, (2011).
PUB | DOI | WoS | PubMed | Europe PMC
 
[89]
2011 | Journal Article | PUB-ID: 2289542
U. Manthe, Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept, Molecular Physics 109, 1415 (2011).
PUB | DOI | WoS
 
[88]
2010 | Journal Article | PUB-ID: 1896991
G. Schiffel and U. Manthe, Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates, JOURNAL OF CHEMICAL PHYSICS 132, (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
[87]
2010 | Journal Article | PUB-ID: 1896985
G. Schiffel and U. Manthe, On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator, CHEMICAL PHYSICS 374, 118 (2010).
PUB | DOI | WoS
 
[86]
2010 | Journal Article | PUB-ID: 1896981
G. Schiffel, U. Manthe, and G. Nyman, Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface, JOURNAL OF PHYSICAL CHEMISTRY A 114, 9617 (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
[85]
2010 | Journal Article | PUB-ID: 1896988
G. Schiffel and U. Manthe, Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3, JOURNAL OF CHEMICAL PHYSICS 132, (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
[84]
2010 | Journal Article | PUB-ID: 1929197
G. Schiffel and U. Manthe, A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality, JOURNAL OF CHEMICAL PHYSICS 133, (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
[83]
2009 | Journal Article | PUB-ID: 1897005
U. Manthe, Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach, Journal of Chemical Physics 130, (2009).
PUB | DOI | WoS | PubMed | Europe PMC
 
[82]
2009 | Journal Article | PUB-ID: 1896999
S. Andersson, et al., Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate, Journal of Physical Chemistry A 113, 4468 (2009).
PUB | DOI | WoS | PubMed | Europe PMC
 
[81]
2009 | Book Chapter | PUB-ID: 2459699
F. Huarte-Larrañaga and U. Manthe, MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions, in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, edited by H. - D. Meyer, et al. (Wiley-VCH, 2009), p. 231-247.
PUB | DOI
 
[80]
2009 | Book Chapter | PUB-ID: 2459686
F. Huarte-Larrañaga and U. Manthe, Correlation Discrete Variable Representation (CDVR), in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, edited by H. - D. Meyer, et al. (Wiley-VCH, 2009), p. 73-80.
PUB | DOI
 
[79]
2009 | Book Chapter | PUB-ID: 2459675
F. Huarte-Larrañaga and U. Manthe, Iterative Diagonalization of Operators, in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, edited by H. - D. Hans-DieterMeyer, et al. (Wiley-VCH, 2009), p. 69-71.
PUB | DOI
 
[78]
2009 | Journal Article | PUB-ID: 1896994
T. Hammer, et al., Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde, JOURNAL OF CHEMICAL PHYSICS 131, (2009).
PUB | DOI | WoS | PubMed | Europe PMC
 
[77]
2008 | Journal Article | PUB-ID: 1897010
A. Viel, et al., Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates, Chemical Physics 347, 331 (2008).
PUB | DOI | WoS
 
[76]
2008 | Journal Article | PUB-ID: 1897017
U. Manthe, The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations, JOURNAL OF CHEMICAL PHYSICS 128, (2008).
PUB | DOI | WoS | PubMed | Europe PMC
 
[75]
2008 | Journal Article | PUB-ID: 1897015
U. Manthe, A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces, JOURNAL OF CHEMICAL PHYSICS 128, (2008).
PUB | DOI | WoS | PubMed | Europe PMC
 
[74]
2008 | Journal Article | PUB-ID: 1897007
C. R. Evenhuis and U. Manthe, Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces, JOURNAL OF CHEMICAL PHYSICS 129, (2008).
PUB | DOI | WoS | PubMed | Europe PMC
 
[73]
2007 | Journal Article | PUB-ID: 1897023
C. Evenhuis, G. Nyman, and U. Manthe, Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators, Journal of Chemical Physics 127, (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
[72]
2007 | Journal Article | PUB-ID: 1897031
F. Huarte-Larranaga and U. Manthe, Thermal rate constants for polyatomic reactions: First principles quantum theory, ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221, 171 (2007).
PUB | DOI | WoS
 
[71]
2007 | Journal Article | PUB-ID: 1897034
A. Viel, M. D. Coutinho-Neto, and U. Manthe, The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination, JOURNAL OF CHEMICAL PHYSICS 126, (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
[70]
2007 | Journal Article | PUB-ID: 1897027
R. van Harrevelt, G. Nyman, and U. Manthe, Accurate quantum calculations of the reaction rates for H/D+CH4, JOURNAL OF CHEMICAL PHYSICS 126, (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
[69]
2007 | Journal Article | PUB-ID: 1897019
G. Nyman, R. van Harrevelt, and U. Manthe, Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3, JOURNAL OF PHYSICAL CHEMISTRY A 111, 10331 (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
[68]
2006 | Journal Article | PUB-ID: 1897061
A. Viel, et al., Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation, Journal of Chemical Physics 124, (2006).
PUB | DOI | WoS | PubMed | Europe PMC
 
[67]
2006 | Journal Article | PUB-ID: 1897071
R. van Harrevelt, et al., The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study, Journal of Chemical Physics 124, (2006).
PUB | DOI | WoS | PubMed | Europe PMC
 
[66]
2006 | Journal Article | PUB-ID: 1897067
T. Wu, H. J. Werner, and U. Manthe, Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction, Journal of Chemical Physics 124, (2006).
PUB | DOI | WoS | PubMed | Europe PMC
 
[65]
2006 | Journal Article | PUB-ID: 1897038
U. Manthe, On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion, Chemical Physics 329, 168 (2006).
PUB | DOI | WoS
 
[64]
2006 | Journal Article | PUB-ID: 1897040
A. Hellman, et al., Predicting catalysis: Understanding ammonia synthesis from first-principles calculations, Journal of Physical Chemistry B 110, 17719 (2006).
PUB | DOI | WoS | PubMed | Europe PMC
 
[63]
2005 | Journal Article | PUB-ID: 1897079
R. van Harrevelt and U. Manthe, Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations, Journal of Chemical Physics 123, (2005).
PUB | DOI | WoS | PubMed | Europe PMC
 
[62]
2005 | Journal Article | PUB-ID: 1897085
R. van Harrevelt, et al., The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations, Journal of Chemical Physics 122, (2005).
PUB | DOI | WoS | PubMed | Europe PMC
 
[61]
2005 | Journal Article | PUB-ID: 1897082
R. van Harrevelt and U. Manthe, Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations, JOURNAL OF CHEMICAL PHYSICS 123, (2005).
PUB | DOI | WoS | PubMed | Europe PMC
 
[60]
2005 | Journal Article | PUB-ID: 1601322
F. Huarte-Larranaga and U. Manthe, Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach, JOURNAL OF CHEMICAL PHYSICS 123, (2005).
PUB | DOI | WoS | PubMed | Europe PMC
 
[59]
2005 | Journal Article | PUB-ID: 1897090
J. Bowman, U. Manthe, and D. H. Zhang, Reaction dynamics in the gas phase - Preface, CHEMICAL PHYSICS 308, 199 (2005).
PUB | DOI | WoS
 
[58]
2004 | Journal Article | PUB-ID: 1897094
T. Wu, H. J. Werner, and U. Manthe, First-principles theory for the H+CH4 -> H2+CH3 reaction, Science 306, 2227 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[57]
2004 | Journal Article | PUB-ID: 1897106
R. van Harrevelt and U. Manthe, Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach, Journal of Chemical Physics 121, 5623 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[56]
2004 | Journal Article | PUB-ID: 1897109
R. van Harrevelt and U. Manthe, Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100), Journal of Chemical Physics 121, 3829 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[55]
2004 | Journal Article | PUB-ID: 1897102
M. D. Coutinho-Neto, A. Viel, and U. Manthe, The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations, Journal of Chemical Physics 121, 9207 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[54]
2004 | Journal Article | PUB-ID: 1897098
U. Manthe, G. Capecchi, and H. J. Werner, The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6, 5026 (2004).
PUB | DOI | WoS
 
[53]
2004 | Journal Article | PUB-ID: 1897112
A. Viel, et al., Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation, JOURNAL OF CHEMICAL PHYSICS 120, 11000 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[52]
2003 | Journal Article | PUB-ID: 1897122
R. P. Krawczyk, et al., Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections, JOURNAL OF CHEMICAL PHYSICS 119, 1397 (2003).
PUB | DOI | WoS
 
[51]
2003 | Journal Article | PUB-ID: 1897117
A. Viel, et al., The sudden-polarization effect and its role in the ultrafast photochemistry of ethene, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42, 3434 (2003).
PUB | DOI | WoS | PubMed | Europe PMC
 
[50]
2003 | Journal Article | PUB-ID: 1897130
F. Huarte-Larranaga and U. Manthe, Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results, JOURNAL OF CHEMICAL PHYSICS 118, 8261 (2003).
PUB | DOI | WoS
 
[49]
2003 | Journal Article | PUB-ID: 1897127
T. Wu and U. Manthe, A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction, JOURNAL OF CHEMICAL PHYSICS 119, 14 (2003).
PUB | DOI | WoS
 
[48]
2002 | Journal Article | PUB-ID: 1897136
F. Huarte-Larranaga and U. Manthe, Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval, JOURNAL OF CHEMICAL PHYSICS 116, 2863 (2002).
PUB | DOI | WoS
 
[47]
2002 | Journal Article | PUB-ID: 1897133
F. Huarte-Larranaga and U. Manthe, Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3, JOURNAL OF CHEMICAL PHYSICS 117, 4635 (2002).
PUB | DOI
 
[46]
2002 | Book Chapter | PUB-ID: 1897858
U. Manthe, Quantum Molecular Dynamics with Wave Packets, in NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, edited by G. J., et al., 10 (NIC, Jülich, 2002), p. 361.
PUB
 
[45]
2002 | Journal Article | PUB-ID: 1896813
U. Manthe, Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems, J. Theo. Comp. Chem. 1, (2002).
PUB
 
[44]
2001 | Journal Article | PUB-ID: 1897139
U. Manthe and F. Huarte-Larranaga, Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation, CHEMICAL PHYSICS LETTERS 349, 321 (2001).
PUB | DOI | WoS
 
[43]
2001 | Journal Article | PUB-ID: 1897147
J. M. Bowman, et al., The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction, JOURNAL OF CHEMICAL PHYSICS 114, 9683 (2001).
PUB | DOI | WoS
 
[42]
2001 | Journal Article | PUB-ID: 1897156
M. Santer, U. Manthe, and G. Stock, Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics, JOURNAL OF CHEMICAL PHYSICS 114, 2001 (2001).
PUB | DOI | WoS
 
[41]
2001 | Journal Article | PUB-ID: 1897153
F. Huarte-Larranaga and U. Manthe, Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations, JOURNAL OF PHYSICAL CHEMISTRY A 105, 2522 (2001).
PUB | DOI | WoS
 
[40]
2001 | Journal Article | PUB-ID: 1897142
C. Meier and U. Manthe, Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster, JOURNAL OF CHEMICAL PHYSICS 115, 5477 (2001).
PUB | DOI | WoS
 
[39]
2001 | Book Chapter | PUB-ID: 1897773
U. Manthe, Reaction Rates, in Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics, edited by J. W. (Springer-Verlag, Berlin/heidelberg, 2001), p. 167.
PUB
 
[38]
2000 | Journal Article | PUB-ID: 1897163
F. Huarte-Larranaga and U. Manthe, Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate, JOURNAL OF CHEMICAL PHYSICS 113, 5115 (2000).
PUB | DOI | WoS
 
[37]
2000 | Journal Article | PUB-ID: 1897166
F. Matzkies and U. Manthe, Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl, JOURNAL OF CHEMICAL PHYSICS 112, 130 (2000).
PUB | DOI | WoS
 
[36]
2000 | Journal Article | PUB-ID: 1897160
U. Manthe and F. Matzkies, Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results, JOURNAL OF CHEMICAL PHYSICS 113, 5725 (2000).
PUB | DOI | WoS
 
[35]
2000 | Book Chapter | PUB-ID: 1896741
U. Manthe, Direct Calculation of Reaction Rates, in Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics, edited by A. Riganelli and A. Lagana (Springer-Verlag, Berlin/heidelberg, 2000), p. 130.
PUB
 
[34]
2000 | Journal Article | PUB-ID: 1897145
U. Manthe, Reaction dynamics, NACHRICHTEN AUS DER CHEMIE 48, 305 (2000).
PUB
 
[33]
1999 | Journal Article | PUB-ID: 1897173
F. Matzkies and U. Manthe, Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach, JOURNAL OF CHEMICAL PHYSICS 110, 88 (1999).
PUB | DOI | WoS
 
[32]
1999 | Journal Article | PUB-ID: 1897169
U. Manthe, W. S. Bian, and H. J. Werner, Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction, CHEMICAL PHYSICS LETTERS 313, 647 (1999).
PUB | DOI | WoS
 
[31]
1998 | Journal Article | PUB-ID: 1897222
C. Meier, V. Engel, and U. Manthe, An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses, JOURNAL OF CHEMICAL PHYSICS 109, 36 (1998).
PUB | DOI | WoS
 
[30]
1998 | Journal Article | PUB-ID: 1897226
L. Pesce, et al., Variational wave packet method for dissipative photodesorption problems, CHEMICAL PHYSICS LETTERS 288, 383 (1998).
PUB | DOI | WoS
 
[29]
1998 | Journal Article | PUB-ID: 1897219
T. Gerdts and U. Manthe, A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine, CHEMICAL PHYSICS LETTERS 295, 167 (1998).
PUB | DOI | WoS
 
[28]
1998 | Journal Article | PUB-ID: 1897231
F. Matzkies and U. Manthe, Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH, JOURNAL OF CHEMICAL PHYSICS 108, 4828 (1998).
PUB | DOI | WoS
 
[27]
1998 | Journal Article | PUB-ID: 1897234
U. Manthe and F. Matzkies, Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN, CHEMICAL PHYSICS LETTERS 282, 442 (1998).
PUB | DOI | WoS
 
[26]
1997 | Journal Article | PUB-ID: 1897243
F. Matzkies and U. Manthe, A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants, JOURNAL OF CHEMICAL PHYSICS 106, 2646 (1997).
PUB | DOI | WoS
 
[25]
1997 | Journal Article | PUB-ID: 1897240
T. Gerdts and U. Manthe, A wave packet approach to the Liouville-von Neumann equation for dissipative systems, JOURNAL OF CHEMICAL PHYSICS 106, 3017 (1997).
PUB | DOI | WoS
 
[24]
1997 | Journal Article | PUB-ID: 1897237
T. Gerdts and U. Manthe, The resonance Raman spectrum of CH3I: An application of the MCTDH approach, JOURNAL OF CHEMICAL PHYSICS 107, 6584 (1997).
PUB | DOI | WoS
 
[23]
1996 | Journal Article | PUB-ID: 1897251
R. F. Salzgeber, et al., Improved L(2)-stabilization theory to compute resonances under multichannel conditions, CHEMICAL PHYSICS LETTERS 249, 237 (1996).
PUB | DOI | WoS
 
[22]
1996 | Journal Article | PUB-ID: 1897248
U. Manthe and F. Matzkies, Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates, CHEMICAL PHYSICS LETTERS 252, 71 (1996).
PUB | DOI | WoS
 
[21]
1996 | Journal Article | PUB-ID: 1897246
U. Manthe, A time-dependent discrete variable representation for (multiconfiguration) Hartree methods, JOURNAL OF CHEMICAL PHYSICS 105, 6989 (1996).
PUB | DOI | WoS
 
[20]
1996 | Conference Paper | PUB-ID: 1897793
U. Manthe, Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, edited by C. M. (World Scientific Publishing, Singapore, 1996), p. 90.
PUB
 
[19]
1995 | Journal Article | PUB-ID: 1897258
U. Manthe, A new time-dependent approach to the direct calculation of reaction rates, JOURNAL OF CHEMICAL PHYSICS 102, 9205 (1995).
PUB | DOI | WoS
 
[18]
1995 | Journal Article | PUB-ID: 1897256
U. Manthe, Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets, CHEMICAL PHYSICS LETTERS 241, 497 (1995).
PUB | DOI | WoS
 
[17]
1994 | Journal Article | PUB-ID: 1897265
A. D. Hammerich, et al., Time-dependent photodissociation of methyl iodide with five active modes, JOURNAL OF CHEMICAL PHYSICS 101, 5623 (1994).
PUB | DOI | WoS
 
[16]
1994 | Journal Article | PUB-ID: 1897260
A. Vef, et al., Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH), JOURNAL OF CHEMICAL PHYSICS 101, 9326 (1994).
PUB | DOI | WoS
 
[15]
1994 | Journal Article | PUB-ID: 1897275
U. Manthe, Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states, JOURNAL OF CHEMICAL PHYSICS 101, 2652 (1994).
PUB | DOI | WoS
 
[14]
1994 | Journal Article | PUB-ID: 1897271
U. Manthe, T. Seideman, and W. H. Miller, Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models, JOURNAL OF CHEMICAL PHYSICS 101, 4759 (1994).
PUB | DOI | WoS
 
[13]
1993 | Journal Article | PUB-ID: 1897284
U. Manthe and A. D. Hammerich, Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide, CHEMICAL PHYSICS LETTERS 211, 7 (1993).
PUB | DOI | WoS
 
[12]
1993 | Journal Article | PUB-ID: 1897277
U. Manthe, T. Seideman, and W. H. Miller, Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction, JOURNAL OF CHEMICAL PHYSICS 99, 10078 (1993).
PUB | DOI | WoS
 
[11]
1993 | Journal Article | PUB-ID: 1897281
U. Manthe and W. H. Miller, The Cumulative Reaction Probability as Eigenvalue Problem, JOURNAL OF CHEMICAL PHYSICS 99, 3411 (1993).
PUB | DOI | WoS
 
[10]
1992 | Journal Article | PUB-ID: 1897291
U. Manthe, H. D. Meyer, and L. S. Cederbaum, Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl, JOURNAL OF CHEMICAL PHYSICS 97, 3199 (1992).
PUB | DOI | WoS
 
[9]
1992 | Journal Article | PUB-ID: 1897287
U. Manthe, H. D. Meyer, and L. S. Cederbaum, Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2, JOURNAL OF CHEMICAL PHYSICS 97, 9062 (1992).
PUB | DOI | WoS
 
[8]
1992 | Book Chapter | PUB-ID: 1897846
K. H. and U. Manthe, Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces, in Time-dependent Quantum Molecular Dynamics, edited by B. J. and L. L. (Plenum Press, New York, 1992), p. 83.
PUB
 
[7]
1992 | Book Chapter | PUB-ID: 1897838
M. H.-D., et al., Approximate methods for time evolution of wave packets, in Time-dependent Quantum Molecular Dynamics, edited by B. J. and L. L. (Plenum Press, New York, 1992), p. 223.
PUB
 
[6]
1991 | Journal Article | PUB-ID: 1897295
U. Manthe, H. Köppel, and L. S. Cederbaum, Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study, JOURNAL OF CHEMICAL PHYSICS 95, 1708 (1991).
PUB | DOI | WoS
 
[5]
1991 | Journal Article | PUB-ID: 1897299
U. Manthe and H. Köppel, Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces, CHEMICAL PHYSICS LETTERS 178, 36 (1991).
PUB | DOI | WoS
 
[4]
1990 | Journal Article | PUB-ID: 1897310
U. Manthe and H. Köppel, Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior, JOURNAL OF CHEMICAL PHYSICS 93, 1658 (1990).
PUB | DOI | WoS
 
[3]
1990 | Journal Article | PUB-ID: 1897316
H. D. Meyer, U. Manthe, and L. S. Cederbaum, The multi-configurational time-dependent Hartree approach, CHEMICAL PHYSICS LETTERS 165, 73 (1990).
PUB | DOI | WoS
 
[2]
1990 | Journal Article | PUB-ID: 1897313
U. Manthe and H. Köppel, New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis, JOURNAL OF CHEMICAL PHYSICS 93, 345 (1990).
PUB | DOI | WoS
 
[1]
1990 | Journal Article | PUB-ID: 1897302
H. Spiering, et al., Advances in Mössbauer Emission-Spectroscopy, HYPERFINE INTERACTIONS 53, 113 (1990).
PUB
 
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[127]
2018 | Journal Article | PUB-ID: 2921232
D. Schapers, B. Zhao, and U. Manthe, Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane, CHEMICAL PHYSICS 509, 37 (2018).
PUB | DOI | WoS
 
[126]
2018 | Journal Article | PUB-ID: 2921234
R. Ellerbrock and U. Manthe, Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations, JOURNAL OF CHEMICAL PHYSICS 148, (2018).
PUB | DOI | WoS | PubMed | Europe PMC
 
[125]
2017 | Journal Article | PUB-ID: 2917175
R. Ellerbrock and U. Manthe, Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3, JOURNAL OF CHEMICAL PHYSICS 147, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[124]
2017 | Journal Article | PUB-ID: 2915003
B. Zhao and U. Manthe, A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering, JOURNAL OF CHEMICAL PHYSICS 147, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[123]
2017 | Journal Article | PUB-ID: 2914103
T. Lenzen and U. Manthe, Neural network based coupled diabatic potential energy surfaces for reactive scattering, JOURNAL OF CHEMICAL PHYSICS 147, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[122]
2017 | Journal Article | PUB-ID: 2914104
M. Mondelo-Martell, F. Huarte-Larranaga, and U. Manthe, Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling, JOURNAL OF CHEMICAL PHYSICS 147, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[121]
2017 | Journal Article | PUB-ID: 2912681
J. Palma and U. Manthe, Non-adiabatic effects in F + CHD3 reactive scattering, JOURNAL OF CHEMICAL PHYSICS 146, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[120]
2017 | Journal Article | PUB-ID: 2912335
U. Manthe, Wavepacket dynamics and the multi-configurational time-dependent Hartree approach, JOURNAL OF PHYSICS-CONDENSED MATTER 29, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[119]
2017 | Journal Article | PUB-ID: 2910348
U. Manthe and T. Weike, On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions, JOURNAL OF CHEMICAL PHYSICS 146, (2017).
PUB | DOI | WoS | PubMed | Europe PMC
 
[118]
2017 | Journal Article | PUB-ID: 2910377
R. Ellerbrock and U. Manthe, H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces, CHEMICAL PHYSICS 482, 106 (2017).
PUB | DOI | WoS
 
[117]
2016 | Journal Article | PUB-ID: 2917134
D. Schaepers and U. Manthe, Quasi -Bound States of the F center dot CH4 Complex, JOURNAL OF PHYSICAL CHEMISTRY A 120, 3186 (2016).
PUB | DOI | WoS | PubMed | Europe PMC
 
[116]
2016 | Journal Article | PUB-ID: 2905130
V. Betz, B. D. Goddard, and U. Manthe, Wave packet dynamics in the optimal superadiabatic approximation, JOURNAL OF CHEMICAL PHYSICS 144, (2016).
PUB | DOI | WoS | PubMed | Europe PMC
 
[115]
2016 | Journal Article | PUB-ID: 2904699
U. Manthe and R. Ellerbrock, S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering, JOURNAL OF CHEMICAL PHYSICS 144, (2016).
PUB | DOI | WoS | PubMed | Europe PMC
 
[114]
2016 | Journal Article | PUB-ID: 2904700
J. Qi, et al., Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction, JOURNAL OF CHEMICAL PHYSICS 144, (2016).
PUB | DOI | WoS | PubMed | Europe PMC
 
[113]
2015 | Journal Article | PUB-ID: 2728359
R. Welsch and U. Manthe, Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES, The Journal of Chemical Physics 142, (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[112]
2015 | Journal Article | PUB-ID: 2901249
J. Palma and U. Manthe, A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface, Journal of Physical Chemistry A 119, 12209 (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[111]
2015 | Journal Article | PUB-ID: 2901028
R. Wodraszka and U. Manthe, Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule, Journal of Physical Chemistry Letters 6, 4229 (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[110]
2015 | Journal Article | PUB-ID: 2766890
U. Manthe, The multi-configurational time-dependent Hartree approach revisited, The Journal of Chemical Physics 142, (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[109]
2015 | Journal Article | PUB-ID: 2723790
R. Welsch and U. Manthe, Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering, The Journal of Physical Chemistry Letters 6, 338 (2015).
PUB | DOI | WoS | PubMed | Europe PMC
 
[108]
2014 | Journal Article | PUB-ID: 2710542
R. Welsch and U. Manthe, The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction, The Journal of Chemical Physics 141, (2014).
PUB | DOI | WoS | PubMed | Europe PMC
 
[107]
2014 | Journal Article | PUB-ID: 2697400
R. Welsch and U. Manthe, Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model, The Journal of Chemical Physics 141, (2014).
PUB | DOI | WoS | PubMed | Europe PMC
 
[106]
2014 | Journal Article | PUB-ID: 2690857
U. Manthe and R. Welsch, Correlation functions for fully or partially state-resolved reactive scattering calculations, The Journal of Chemical Physics 140, (2014).
PUB | DOI | WoS | PubMed | Europe PMC
 
[105]
2014 | Journal Article | PUB-ID: 2656756
T. Westermann, et al., Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane, Angewandte Chemie International Edition 53, 1122 (2014).
PUB | DOI | WoS | PubMed | Europe PMC
 
[104]
2013 | Journal Article | PUB-ID: 2636062
R. Wodraszka and U. Manthe, Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates, The Journal Of Physical Chemistry A 117, 7246 (2013).
PUB | DOI | WoS | PubMed | Europe PMC
 
[103]
2013 | Journal Article | PUB-ID: 2622286
T. Westermann, W. Eisfeld, and U. Manthe, Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment, The Journal of Chemical Physics 139, (2013).
PUB | DOI | WoS | PubMed | Europe PMC
 
[102]
2013 | Journal Article | PUB-ID: 2607293
R. Welsch and U. Manthe, Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3, The Journal of Chemical Physics 138, (2013).
PUB | DOI | WoS | PubMed | Europe PMC
 
[101]
2012 | Journal Article | PUB-ID: 2509952
T. Westermann and U. Manthe, First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy, The Journal of Chemical Physics 136, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[100]
2012 | Journal Article | PUB-ID: 2553307
T. Westermann and U. Manthe, Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine, The Journal Of Chemical Physics 137, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[99]
2012 | Journal Article | PUB-ID: 2510069
R. Welsch and U. Manthe, Thermal flux based analysis of state-to-state reaction probabilities, Molecular Physics 110, 703 (2012).
PUB | DOI | WoS
 
[98]
2012 | Journal Article | PUB-ID: 2553291
R. Welsch and U. Manthe, Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials, The Journal Of Chemical Physics 137, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[97]
2012 | Journal Article | PUB-ID: 2548457
R. Wodraszka, J. Palma, and U. Manthe, Vibrational Dynamics of the CH4 center dot F(-)Complex, The Journal Of Physical Chemistry A 116, 11249 (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[96]
2012 | Journal Article | PUB-ID: 2530527
J. Palma and U. Manthe, A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-, The Journal of Chemical Physics 137, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[95]
2012 | Journal Article | PUB-ID: 2501900
R. Wodraszka and U. Manthe, A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems, The Journal of Chemical Physics 136, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[94]
2012 | Journal Article | PUB-ID: 2489333
R. Welsch, F. Huarte-Larranaga, and U. Manthe, State-to-state reaction probabilities within the quantum transition state framework, The Journal of Chemical Physics 136, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[93]
2012 | Journal Article | PUB-ID: 2489342
T. Hammer and U. Manthe, Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde, The Journal of Chemical Physics 136, (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
[92]
2011 | Journal Article | PUB-ID: 2289487
C. R. Evenhuis and U. Manthe, Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study, The Journal of Physical Chemistry A 115, 5992 (2011).
PUB | DOI | WoS | PubMed | Europe PMC
 
[91]
2011 | Journal Article | PUB-ID: 2446989
T. Westermann, et al., 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, The Journal of Chemical Physics 135, (2011).
PUB | DOI | WoS | PubMed | Europe PMC
 
[90]
2011 | Journal Article | PUB-ID: 2289406
T. Hammer and U. Manthe, Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations, The Journal of Chemical Physics 134, (2011).
PUB | DOI | WoS | PubMed | Europe PMC
 
[89]
2011 | Journal Article | PUB-ID: 2289542
U. Manthe, Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept, Molecular Physics 109, 1415 (2011).
PUB | DOI | WoS
 
[88]
2010 | Journal Article | PUB-ID: 1896991
G. Schiffel and U. Manthe, Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates, JOURNAL OF CHEMICAL PHYSICS 132, (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
[87]
2010 | Journal Article | PUB-ID: 1896985
G. Schiffel and U. Manthe, On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator, CHEMICAL PHYSICS 374, 118 (2010).
PUB | DOI | WoS
 
[86]
2010 | Journal Article | PUB-ID: 1896981
G. Schiffel, U. Manthe, and G. Nyman, Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface, JOURNAL OF PHYSICAL CHEMISTRY A 114, 9617 (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
[85]
2010 | Journal Article | PUB-ID: 1896988
G. Schiffel and U. Manthe, Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3, JOURNAL OF CHEMICAL PHYSICS 132, (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
[84]
2010 | Journal Article | PUB-ID: 1929197
G. Schiffel and U. Manthe, A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality, JOURNAL OF CHEMICAL PHYSICS 133, (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
[83]
2009 | Journal Article | PUB-ID: 1897005
U. Manthe, Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach, Journal of Chemical Physics 130, (2009).
PUB | DOI | WoS | PubMed | Europe PMC
 
[82]
2009 | Journal Article | PUB-ID: 1896999
S. Andersson, et al., Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate, Journal of Physical Chemistry A 113, 4468 (2009).
PUB | DOI | WoS | PubMed | Europe PMC
 
[81]
2009 | Book Chapter | PUB-ID: 2459699
F. Huarte-Larrañaga and U. Manthe, MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions, in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, edited by H. - D. Meyer, et al. (Wiley-VCH, 2009), p. 231-247.
PUB | DOI
 
[80]
2009 | Book Chapter | PUB-ID: 2459686
F. Huarte-Larrañaga and U. Manthe, Correlation Discrete Variable Representation (CDVR), in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, edited by H. - D. Meyer, et al. (Wiley-VCH, 2009), p. 73-80.
PUB | DOI
 
[79]
2009 | Book Chapter | PUB-ID: 2459675
F. Huarte-Larrañaga and U. Manthe, Iterative Diagonalization of Operators, in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, edited by H. - D. Hans-DieterMeyer, et al. (Wiley-VCH, 2009), p. 69-71.
PUB | DOI
 
[78]
2009 | Journal Article | PUB-ID: 1896994
T. Hammer, et al., Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde, JOURNAL OF CHEMICAL PHYSICS 131, (2009).
PUB | DOI | WoS | PubMed | Europe PMC
 
[77]
2008 | Journal Article | PUB-ID: 1897010
A. Viel, et al., Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates, Chemical Physics 347, 331 (2008).
PUB | DOI | WoS
 
[76]
2008 | Journal Article | PUB-ID: 1897017
U. Manthe, The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations, JOURNAL OF CHEMICAL PHYSICS 128, (2008).
PUB | DOI | WoS | PubMed | Europe PMC
 
[75]
2008 | Journal Article | PUB-ID: 1897015
U. Manthe, A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces, JOURNAL OF CHEMICAL PHYSICS 128, (2008).
PUB | DOI | WoS | PubMed | Europe PMC
 
[74]
2008 | Journal Article | PUB-ID: 1897007
C. R. Evenhuis and U. Manthe, Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces, JOURNAL OF CHEMICAL PHYSICS 129, (2008).
PUB | DOI | WoS | PubMed | Europe PMC
 
[73]
2007 | Journal Article | PUB-ID: 1897023
C. Evenhuis, G. Nyman, and U. Manthe, Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators, Journal of Chemical Physics 127, (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
[72]
2007 | Journal Article | PUB-ID: 1897031
F. Huarte-Larranaga and U. Manthe, Thermal rate constants for polyatomic reactions: First principles quantum theory, ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221, 171 (2007).
PUB | DOI | WoS
 
[71]
2007 | Journal Article | PUB-ID: 1897034
A. Viel, M. D. Coutinho-Neto, and U. Manthe, The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination, JOURNAL OF CHEMICAL PHYSICS 126, (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
[70]
2007 | Journal Article | PUB-ID: 1897027
R. van Harrevelt, G. Nyman, and U. Manthe, Accurate quantum calculations of the reaction rates for H/D+CH4, JOURNAL OF CHEMICAL PHYSICS 126, (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
[69]
2007 | Journal Article | PUB-ID: 1897019
G. Nyman, R. van Harrevelt, and U. Manthe, Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3, JOURNAL OF PHYSICAL CHEMISTRY A 111, 10331 (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
[68]
2006 | Journal Article | PUB-ID: 1897061
A. Viel, et al., Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation, Journal of Chemical Physics 124, (2006).
PUB | DOI | WoS | PubMed | Europe PMC
 
[67]
2006 | Journal Article | PUB-ID: 1897071
R. van Harrevelt, et al., The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study, Journal of Chemical Physics 124, (2006).
PUB | DOI | WoS | PubMed | Europe PMC
 
[66]
2006 | Journal Article | PUB-ID: 1897067
T. Wu, H. J. Werner, and U. Manthe, Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction, Journal of Chemical Physics 124, (2006).
PUB | DOI | WoS | PubMed | Europe PMC
 
[65]
2006 | Journal Article | PUB-ID: 1897038
U. Manthe, On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion, Chemical Physics 329, 168 (2006).
PUB | DOI | WoS
 
[64]
2006 | Journal Article | PUB-ID: 1897040
A. Hellman, et al., Predicting catalysis: Understanding ammonia synthesis from first-principles calculations, Journal of Physical Chemistry B 110, 17719 (2006).
PUB | DOI | WoS | PubMed | Europe PMC
 
[63]
2005 | Journal Article | PUB-ID: 1897079
R. van Harrevelt and U. Manthe, Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations, Journal of Chemical Physics 123, (2005).
PUB | DOI | WoS | PubMed | Europe PMC
 
[62]
2005 | Journal Article | PUB-ID: 1897085
R. van Harrevelt, et al., The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations, Journal of Chemical Physics 122, (2005).
PUB | DOI | WoS | PubMed | Europe PMC
 
[61]
2005 | Journal Article | PUB-ID: 1897082
R. van Harrevelt and U. Manthe, Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations, JOURNAL OF CHEMICAL PHYSICS 123, (2005).
PUB | DOI | WoS | PubMed | Europe PMC
 
[60]
2005 | Journal Article | PUB-ID: 1601322
F. Huarte-Larranaga and U. Manthe, Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach, JOURNAL OF CHEMICAL PHYSICS 123, (2005).
PUB | DOI | WoS | PubMed | Europe PMC
 
[59]
2005 | Journal Article | PUB-ID: 1897090
J. Bowman, U. Manthe, and D. H. Zhang, Reaction dynamics in the gas phase - Preface, CHEMICAL PHYSICS 308, 199 (2005).
PUB | DOI | WoS
 
[58]
2004 | Journal Article | PUB-ID: 1897094
T. Wu, H. J. Werner, and U. Manthe, First-principles theory for the H+CH4 -> H2+CH3 reaction, Science 306, 2227 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[57]
2004 | Journal Article | PUB-ID: 1897106
R. van Harrevelt and U. Manthe, Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach, Journal of Chemical Physics 121, 5623 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[56]
2004 | Journal Article | PUB-ID: 1897109
R. van Harrevelt and U. Manthe, Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100), Journal of Chemical Physics 121, 3829 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[55]
2004 | Journal Article | PUB-ID: 1897102
M. D. Coutinho-Neto, A. Viel, and U. Manthe, The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations, Journal of Chemical Physics 121, 9207 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[54]
2004 | Journal Article | PUB-ID: 1897098
U. Manthe, G. Capecchi, and H. J. Werner, The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6, 5026 (2004).
PUB | DOI | WoS
 
[53]
2004 | Journal Article | PUB-ID: 1897112
A. Viel, et al., Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation, JOURNAL OF CHEMICAL PHYSICS 120, 11000 (2004).
PUB | DOI | WoS | PubMed | Europe PMC
 
[52]
2003 | Journal Article | PUB-ID: 1897122
R. P. Krawczyk, et al., Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections, JOURNAL OF CHEMICAL PHYSICS 119, 1397 (2003).
PUB | DOI | WoS
 
[51]
2003 | Journal Article | PUB-ID: 1897117
A. Viel, et al., The sudden-polarization effect and its role in the ultrafast photochemistry of ethene, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42, 3434 (2003).
PUB | DOI | WoS | PubMed | Europe PMC
 
[50]
2003 | Journal Article | PUB-ID: 1897130
F. Huarte-Larranaga and U. Manthe, Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results, JOURNAL OF CHEMICAL PHYSICS 118, 8261 (2003).
PUB | DOI | WoS
 
[49]
2003 | Journal Article | PUB-ID: 1897127
T. Wu and U. Manthe, A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction, JOURNAL OF CHEMICAL PHYSICS 119, 14 (2003).
PUB | DOI | WoS
 
[48]
2002 | Journal Article | PUB-ID: 1897136
F. Huarte-Larranaga and U. Manthe, Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval, JOURNAL OF CHEMICAL PHYSICS 116, 2863 (2002).
PUB | DOI | WoS
 
[47]
2002 | Journal Article | PUB-ID: 1897133
F. Huarte-Larranaga and U. Manthe, Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3, JOURNAL OF CHEMICAL PHYSICS 117, 4635 (2002).
PUB | DOI
 
[46]
2002 | Book Chapter | PUB-ID: 1897858
U. Manthe, Quantum Molecular Dynamics with Wave Packets, in NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, edited by G. J., et al., 10 (NIC, Jülich, 2002), p. 361.
PUB
 
[45]
2002 | Journal Article | PUB-ID: 1896813
U. Manthe, Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems, J. Theo. Comp. Chem. 1, (2002).
PUB
 
[44]
2001 | Journal Article | PUB-ID: 1897139
U. Manthe and F. Huarte-Larranaga, Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation, CHEMICAL PHYSICS LETTERS 349, 321 (2001).
PUB | DOI | WoS
 
[43]
2001 | Journal Article | PUB-ID: 1897147
J. M. Bowman, et al., The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction, JOURNAL OF CHEMICAL PHYSICS 114, 9683 (2001).
PUB | DOI | WoS
 
[42]
2001 | Journal Article | PUB-ID: 1897156
M. Santer, U. Manthe, and G. Stock, Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics, JOURNAL OF CHEMICAL PHYSICS 114, 2001 (2001).
PUB | DOI | WoS
 
[41]
2001 | Journal Article | PUB-ID: 1897153
F. Huarte-Larranaga and U. Manthe, Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations, JOURNAL OF PHYSICAL CHEMISTRY A 105, 2522 (2001).
PUB | DOI | WoS
 
[40]
2001 | Journal Article | PUB-ID: 1897142
C. Meier and U. Manthe, Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster, JOURNAL OF CHEMICAL PHYSICS 115, 5477 (2001).
PUB | DOI | WoS
 
[39]
2001 | Book Chapter | PUB-ID: 1897773
U. Manthe, Reaction Rates, in Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics, edited by J. W. (Springer-Verlag, Berlin/heidelberg, 2001), p. 167.
PUB
 
[38]
2000 | Journal Article | PUB-ID: 1897163
F. Huarte-Larranaga and U. Manthe, Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate, JOURNAL OF CHEMICAL PHYSICS 113, 5115 (2000).
PUB | DOI | WoS
 
[37]
2000 | Journal Article | PUB-ID: 1897166
F. Matzkies and U. Manthe, Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl, JOURNAL OF CHEMICAL PHYSICS 112, 130 (2000).
PUB | DOI | WoS
 
[36]
2000 | Journal Article | PUB-ID: 1897160
U. Manthe and F. Matzkies, Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results, JOURNAL OF CHEMICAL PHYSICS 113, 5725 (2000).
PUB | DOI | WoS
 
[35]
2000 | Book Chapter | PUB-ID: 1896741
U. Manthe, Direct Calculation of Reaction Rates, in Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics, edited by A. Riganelli and A. Lagana (Springer-Verlag, Berlin/heidelberg, 2000), p. 130.
PUB
 
[34]
2000 | Journal Article | PUB-ID: 1897145
U. Manthe, Reaction dynamics, NACHRICHTEN AUS DER CHEMIE 48, 305 (2000).
PUB
 
[33]
1999 | Journal Article | PUB-ID: 1897173
F. Matzkies and U. Manthe, Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach, JOURNAL OF CHEMICAL PHYSICS 110, 88 (1999).
PUB | DOI | WoS
 
[32]
1999 | Journal Article | PUB-ID: 1897169
U. Manthe, W. S. Bian, and H. J. Werner, Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction, CHEMICAL PHYSICS LETTERS 313, 647 (1999).
PUB | DOI | WoS
 
[31]
1998 | Journal Article | PUB-ID: 1897222
C. Meier, V. Engel, and U. Manthe, An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses, JOURNAL OF CHEMICAL PHYSICS 109, 36 (1998).
PUB | DOI | WoS
 
[30]
1998 | Journal Article | PUB-ID: 1897226
L. Pesce, et al., Variational wave packet method for dissipative photodesorption problems, CHEMICAL PHYSICS LETTERS 288, 383 (1998).
PUB | DOI | WoS
 
[29]
1998 | Journal Article | PUB-ID: 1897219
T. Gerdts and U. Manthe, A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine, CHEMICAL PHYSICS LETTERS 295, 167 (1998).
PUB | DOI | WoS
 
[28]
1998 | Journal Article | PUB-ID: 1897231
F. Matzkies and U. Manthe, Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH, JOURNAL OF CHEMICAL PHYSICS 108, 4828 (1998).
PUB | DOI | WoS
 
[27]
1998 | Journal Article | PUB-ID: 1897234
U. Manthe and F. Matzkies, Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN, CHEMICAL PHYSICS LETTERS 282, 442 (1998).
PUB | DOI | WoS
 
[26]
1997 | Journal Article | PUB-ID: 1897243
F. Matzkies and U. Manthe, A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants, JOURNAL OF CHEMICAL PHYSICS 106, 2646 (1997).
PUB | DOI | WoS
 
[25]
1997 | Journal Article | PUB-ID: 1897240
T. Gerdts and U. Manthe, A wave packet approach to the Liouville-von Neumann equation for dissipative systems, JOURNAL OF CHEMICAL PHYSICS 106, 3017 (1997).
PUB | DOI | WoS
 
[24]
1997 | Journal Article | PUB-ID: 1897237
T. Gerdts and U. Manthe, The resonance Raman spectrum of CH3I: An application of the MCTDH approach, JOURNAL OF CHEMICAL PHYSICS 107, 6584 (1997).
PUB | DOI | WoS
 
[23]
1996 | Journal Article | PUB-ID: 1897251
R. F. Salzgeber, et al., Improved L(2)-stabilization theory to compute resonances under multichannel conditions, CHEMICAL PHYSICS LETTERS 249, 237 (1996).
PUB | DOI | WoS
 
[22]
1996 | Journal Article | PUB-ID: 1897248
U. Manthe and F. Matzkies, Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates, CHEMICAL PHYSICS LETTERS 252, 71 (1996).
PUB | DOI | WoS
 
[21]
1996 | Journal Article | PUB-ID: 1897246
U. Manthe, A time-dependent discrete variable representation for (multiconfiguration) Hartree methods, JOURNAL OF CHEMICAL PHYSICS 105, 6989 (1996).
PUB | DOI | WoS
 
[20]
1996 | Conference Paper | PUB-ID: 1897793
U. Manthe, Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, edited by C. M. (World Scientific Publishing, Singapore, 1996), p. 90.
PUB
 
[19]
1995 | Journal Article | PUB-ID: 1897258
U. Manthe, A new time-dependent approach to the direct calculation of reaction rates, JOURNAL OF CHEMICAL PHYSICS 102, 9205 (1995).
PUB | DOI | WoS
 
[18]
1995 | Journal Article | PUB-ID: 1897256
U. Manthe, Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets, CHEMICAL PHYSICS LETTERS 241, 497 (1995).
PUB | DOI | WoS
 
[17]
1994 | Journal Article | PUB-ID: 1897265
A. D. Hammerich, et al., Time-dependent photodissociation of methyl iodide with five active modes, JOURNAL OF CHEMICAL PHYSICS 101, 5623 (1994).
PUB | DOI | WoS
 
[16]
1994 | Journal Article | PUB-ID: 1897260
A. Vef, et al., Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH), JOURNAL OF CHEMICAL PHYSICS 101, 9326 (1994).
PUB | DOI | WoS
 
[15]
1994 | Journal Article | PUB-ID: 1897275
U. Manthe, Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states, JOURNAL OF CHEMICAL PHYSICS 101, 2652 (1994).
PUB | DOI | WoS
 
[14]
1994 | Journal Article | PUB-ID: 1897271
U. Manthe, T. Seideman, and W. H. Miller, Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models, JOURNAL OF CHEMICAL PHYSICS 101, 4759 (1994).
PUB | DOI | WoS
 
[13]
1993 | Journal Article | PUB-ID: 1897284
U. Manthe and A. D. Hammerich, Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide, CHEMICAL PHYSICS LETTERS 211, 7 (1993).
PUB | DOI | WoS
 
[12]
1993 | Journal Article | PUB-ID: 1897277
U. Manthe, T. Seideman, and W. H. Miller, Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction, JOURNAL OF CHEMICAL PHYSICS 99, 10078 (1993).
PUB | DOI | WoS
 
[11]
1993 | Journal Article | PUB-ID: 1897281
U. Manthe and W. H. Miller, The Cumulative Reaction Probability as Eigenvalue Problem, JOURNAL OF CHEMICAL PHYSICS 99, 3411 (1993).
PUB | DOI | WoS
 
[10]
1992 | Journal Article | PUB-ID: 1897291
U. Manthe, H. D. Meyer, and L. S. Cederbaum, Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl, JOURNAL OF CHEMICAL PHYSICS 97, 3199 (1992).
PUB | DOI | WoS
 
[9]
1992 | Journal Article | PUB-ID: 1897287
U. Manthe, H. D. Meyer, and L. S. Cederbaum, Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2, JOURNAL OF CHEMICAL PHYSICS 97, 9062 (1992).
PUB | DOI | WoS
 
[8]
1992 | Book Chapter | PUB-ID: 1897846
K. H. and U. Manthe, Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces, in Time-dependent Quantum Molecular Dynamics, edited by B. J. and L. L. (Plenum Press, New York, 1992), p. 83.
PUB
 
[7]
1992 | Book Chapter | PUB-ID: 1897838
M. H.-D., et al., Approximate methods for time evolution of wave packets, in Time-dependent Quantum Molecular Dynamics, edited by B. J. and L. L. (Plenum Press, New York, 1992), p. 223.
PUB
 
[6]
1991 | Journal Article | PUB-ID: 1897295
U. Manthe, H. Köppel, and L. S. Cederbaum, Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study, JOURNAL OF CHEMICAL PHYSICS 95, 1708 (1991).
PUB | DOI | WoS
 
[5]
1991 | Journal Article | PUB-ID: 1897299
U. Manthe and H. Köppel, Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces, CHEMICAL PHYSICS LETTERS 178, 36 (1991).
PUB | DOI | WoS
 
[4]
1990 | Journal Article | PUB-ID: 1897310
U. Manthe and H. Köppel, Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior, JOURNAL OF CHEMICAL PHYSICS 93, 1658 (1990).
PUB | DOI | WoS
 
[3]
1990 | Journal Article | PUB-ID: 1897316
H. D. Meyer, U. Manthe, and L. S. Cederbaum, The multi-configurational time-dependent Hartree approach, CHEMICAL PHYSICS LETTERS 165, 73 (1990).
PUB | DOI | WoS
 
[2]
1990 | Journal Article | PUB-ID: 1897313
U. Manthe and H. Köppel, New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis, JOURNAL OF CHEMICAL PHYSICS 93, 345 (1990).
PUB | DOI | WoS
 
[1]
1990 | Journal Article | PUB-ID: 1897302
H. Spiering, et al., Advances in Mössbauer Emission-Spectroscopy, HYPERFINE INTERACTIONS 53, 113 (1990).
PUB
 
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