| Year |
Citation |
Score |
| 2022 |
Ellerbrock R, Zhao B, Manthe U. Vibrational control of the reaction pathway in the H + CHD → H + CD reaction. Science Advances. 8: eabm9820. PMID 35353570 DOI: 10.1126/sciadv.abm9820 |
0.454 |
|
| 2021 |
Zhao B, Han S, Malbon CL, Manthe U, Yarkony DR, Guo H. Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(AΣ) by H. Nature Chemistry. PMID 34373597 DOI: 10.1038/s41557-021-00730-1 |
0.541 |
|
| 2021 |
Zhao B, Manthe U. Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of Chemical Physics. 154: 104115. PMID 33722051 DOI: 10.1063/5.0045054 |
0.422 |
|
| 2020 |
Zhao B, Manthe U. Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H + CH ⇆ H + CH. The Journal of Physical Chemistry. A. PMID 33124418 DOI: 10.1021/acs.jpca.0c08461 |
0.478 |
|
| 2020 |
Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of Chemical Physics. 152: 231102. PMID 32571073 DOI: 10.1063/5.0013852 |
0.47 |
|
| 2020 |
Weike T, Manthe U. The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of Chemical Physics. 152: 034101. PMID 31968947 DOI: 10.1063/1.5140984 |
0.331 |
|
| 2019 |
Schäpers D, Manthe U. Vibronic coupling in the F·CH prereactive complex. The Journal of Chemical Physics. 151: 104106. PMID 31521073 DOI: 10.1063/1.5110246 |
0.478 |
|
| 2019 |
Ellerbrock R, Manthe U, Palma J. A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. The Journal of Physical Chemistry. A. PMID 31361132 DOI: 10.1021/Acs.Jpca.9B06060 |
0.41 |
|
| 2019 |
Lenzen T, Eisfeld W, Manthe U. Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH → HX + CH reactions: Neural network potentials for X = Cl. The Journal of Chemical Physics. 150: 244115. PMID 31255085 DOI: 10.1063/1.5109877 |
0.417 |
|
| 2019 |
Zhao B, Manthe U. Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of Chemical Physics. 150: 184103. PMID 31091929 DOI: 10.1063/1.5097997 |
0.541 |
|
| 2019 |
Herges R, Schlimm A, Löw R, Rusch T, Röhricht F, Strunskus T, Tellkamp T, Sönnichsen F, Manthe U, Magnussen O, Tuczek F. Long-Distance Rate Acceleration by Bulk Gold. Angewandte Chemie (International Ed. in English). PMID 30793824 DOI: 10.1002/Anie.201814342 |
0.355 |
|
| 2019 |
Lenzen T, Manthe U. Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH → HX + CH reactions: General theory and application for X(P) = F(P). The Journal of Chemical Physics. 150: 064102. PMID 30769979 DOI: 10.1063/1.5063907 |
0.386 |
|
| 2018 |
Babikov D, Benoit D, Bowman J, Burd T, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Kar S, Kirrander A, Leone S, Malcomson T, Manthe U, McCoy AB, et al. Quantum dynamics of isolated molecules: general discussion. Faraday Discussions. PMID 30511069 DOI: 10.1039/C8Fd90052C |
0.649 |
|
| 2018 |
Bacic Z, Benoit D, Besemer M, Bowman J, Bradforth S, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Houston P, Knowles P, Leone S, Linguerri R, Manthe U, et al. Precise characterisation of isolated molecules: general discussion. Faraday Discussions. PMID 30507986 DOI: 10.1039/C8Fd90050G |
0.602 |
|
| 2018 |
Zhao B, Manthe U, Guo H. Fermi resonance controlled product branching in the H + HOD reaction. Physical Chemistry Chemical Physics : Pccp. PMID 29911229 DOI: 10.1039/C8Cp02279H |
0.565 |
|
| 2018 |
Ellerbrock R, Manthe U. Full-dimensional quantum dynamics calculations for H + CHD → H + CD: The effect of multiple vibrational excitations. The Journal of Chemical Physics. 148: 224303. PMID 29907049 DOI: 10.1063/1.5037797 |
0.495 |
|
| 2018 |
Manthe U. Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach Chemical Physics. 515: 279-286. DOI: 10.1016/J.Chemphys.2018.05.004 |
0.361 |
|
| 2018 |
Schäpers D, Zhao B, Manthe U. Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane Chemical Physics. 509: 37-44. DOI: 10.1016/J.Chemphys.2018.02.025 |
0.505 |
|
| 2017 |
Ellerbrock R, Manthe U. Communication: Reactivity borrowing in the mode selective chemistry of H + CHD → H + CD. The Journal of Chemical Physics. 147: 241104. PMID 29289128 DOI: 10.1063/1.5018254 |
0.466 |
|
| 2017 |
Zhao B, Manthe U. A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. The Journal of Chemical Physics. 147: 144104. PMID 29031274 DOI: 10.1063/1.5003226 |
0.543 |
|
| 2017 |
Lenzen T, Manthe U. Neural network based coupled diabatic potential energy surfaces for reactive scattering. The Journal of Chemical Physics. 147: 084105. PMID 28863526 DOI: 10.1063/1.4997995 |
0.336 |
|
| 2017 |
Mondelo-Martell M, Huarte-Larrañaga F, Manthe U. Quantum dynamics of H in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. The Journal of Chemical Physics. 147: 084103. PMID 28863521 DOI: 10.1063/1.4995550 |
0.406 |
|
| 2017 |
Palma J, Manthe U. Non-adiabatic effects in F + CHD reactive scattering. The Journal of Chemical Physics. 146: 214117. PMID 28595412 DOI: 10.1063/1.4984593 |
0.381 |
|
| 2017 |
Manthe U. Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 253001. PMID 28430111 DOI: 10.1088/1361-648X/Aa6E96 |
0.448 |
|
| 2017 |
Manthe U, Weike T. On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. The Journal of Chemical Physics. 146: 064117. PMID 28201897 DOI: 10.1063/1.4975662 |
0.349 |
|
| 2017 |
Betz V, Goddard BD, Manthe U. Wave packet dynamics in the optimal superadiabatic approximation. The Journal of Chemical Physics. 144: 224109. PMID 27305998 DOI: 10.1063/1.4953577 |
0.39 |
|
| 2017 |
Ellerbrock R, Manthe U. H+CH4→ H2+ CH3 initial state-selected reaction probabilities on different potential energy surfaces Chemical Physics. 482: 106-112. DOI: 10.1016/J.Chemphys.2016.08.032 |
0.504 |
|
| 2016 |
Manthe U, Ellerbrock R. S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. The Journal of Chemical Physics. 144: 204119. PMID 27250291 DOI: 10.1063/1.4952478 |
0.431 |
|
| 2016 |
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H. Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction. The Journal of Chemical Physics. 144: 171101. PMID 27155615 DOI: 10.1063/1.4948547 |
0.52 |
|
| 2016 |
Schäpers D, Manthe U. Quasi-Bound States of the F·CH4 Complex. The Journal of Physical Chemistry. A. 120: 3186-95. PMID 26730978 DOI: 10.1021/Acs.Jpca.5B11694 |
0.476 |
|
| 2015 |
Wodraszka R, Manthe U. CH+5: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. The Journal of Physical Chemistry Letters. 6: 4229-32. PMID 26538038 DOI: 10.1021/Acs.Jpclett.5B01869 |
0.437 |
|
| 2015 |
Palma J, Manthe U. A Quasiclassical Study of the F((2)P) + CHD3 (ν1 = 0,1) Reactive System on an Accurate Potential Energy Surface. The Journal of Physical Chemistry. A. 119: 12209-17. PMID 26270126 DOI: 10.1021/Acs.Jpca.5B06184 |
0.393 |
|
| 2015 |
Welsch R, Manthe U. Loss of Memory in H + CH4 → H2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters. 6: 338-42. PMID 26261943 DOI: 10.1021/Jz502525P |
0.469 |
|
| 2015 |
Manthe U. The multi-configurational time-dependent Hartree approach revisited. The Journal of Chemical Physics. 142: 244109. PMID 26133412 DOI: 10.1063/1.4922889 |
0.336 |
|
| 2015 |
Welsch R, Manthe U. Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES. The Journal of Chemical Physics. 142: 064309. PMID 25681908 DOI: 10.1063/1.4906825 |
0.503 |
|
| 2015 |
Welsch R, Manthe U. Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES Journal of Chemical Physics. 142. DOI: 10.1063/1.4906825 |
0.409 |
|
| 2015 |
Welsch R, Manthe U. Loss of memory in H + CH4 → H2 + CH3 state-to-state reactive scattering Journal of Physical Chemistry Letters. 6: 338-342. DOI: 10.1021/jz502525p |
0.369 |
|
| 2014 |
Welsch R, Manthe U. The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction. The Journal of Chemical Physics. 141: 174313. PMID 25381520 DOI: 10.1063/1.4900735 |
0.468 |
|
| 2014 |
Welsch R, Manthe U. Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics. 141: 051102. PMID 25106559 DOI: 10.1063/1.4891917 |
0.526 |
|
| 2014 |
Manthe U, Welsch R. Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics. 140: 244113. PMID 24985624 DOI: 10.1063/1.4884716 |
0.488 |
|
| 2014 |
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U. Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane. Angewandte Chemie (International Ed. in English). 53: 1122-6. PMID 24307593 DOI: 10.1002/Anie.201307822 |
0.427 |
|
| 2014 |
Welsch R, Manthe U. The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 → + H2 + CH3 reaction Journal of Chemical Physics. 141. DOI: 10.1063/1.4900735 |
0.374 |
|
| 2014 |
Welsch R, Manthe U. Communication: Ro-vibrational control of chemical reactivity in H+CH 4→ H2+CH3: Full-dimensional quantum dynamics calculations and a sudden model Journal of Chemical Physics. 141. DOI: 10.1063/1.4891917 |
0.445 |
|
| 2014 |
Manthe U, Welsch R. Correlation functions for fully or partially state-resolved reactive scattering calculations Journal of Chemical Physics. 140. DOI: 10.1063/1.4884716 |
0.39 |
|
| 2013 |
Westermann T, Eisfeld W, Manthe U. Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment. The Journal of Chemical Physics. 139: 014309. PMID 23822305 DOI: 10.1063/1.4812251 |
0.459 |
|
| 2013 |
Welsch R, Manthe U. Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H CH4 → H2 CH3 Journal of Chemical Physics. 138. PMID 23635122 DOI: 10.1063/1.4802059 |
0.488 |
|
| 2013 |
Wodraszka R, Manthe U. Iterative diagonalization in the multiconfigurational time-dependent Hartree approach: ro-vibrational eigenstates. The Journal of Physical Chemistry. A. 117: 7246-55. PMID 23565665 DOI: 10.1021/Jp401129T |
0.46 |
|
| 2013 |
Welsch R, Huarte-Larrañaga F, Manthe U. Erratum: “State-to-state reaction probabilities within the quantum transition state framework” [J. Chem. Phys. 136, 064117 (2012)] The Journal of Chemical Physics. 139: 199901. DOI: 10.1063/1.4834037 |
0.395 |
|
| 2012 |
Welsch R, Manthe U. Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials. The Journal of Chemical Physics. 137: 244106. PMID 23277927 DOI: 10.1063/1.4772585 |
0.45 |
|
| 2012 |
Westermann T, Manthe U. Decoherence induced by conical intersections: complexity constrained quantum dynamics of photoexcited pyrazine. The Journal of Chemical Physics. 137: 22A509. PMID 23249046 DOI: 10.1063/1.4733676 |
0.462 |
|
| 2012 |
Palma J, Manthe U. A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4(-). The Journal of Chemical Physics. 137: 044306. PMID 22852617 DOI: 10.1063/1.4737382 |
0.456 |
|
| 2012 |
Wodraszka R, Palma J, Manthe U. Vibrational dynamics of the CH4·F- complex. The Journal of Physical Chemistry. A. 116: 11249-59. PMID 22731911 DOI: 10.1021/Jp3052642 |
0.447 |
|
| 2012 |
Westermann T, Manthe U. First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics. 136: 204116. PMID 22667549 DOI: 10.1063/1.4720567 |
0.411 |
|
| 2012 |
Wodraszka R, Manthe U. A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems. The Journal of Chemical Physics. 136: 124119. PMID 22462847 DOI: 10.1063/1.3698308 |
0.444 |
|
| 2012 |
Welsch R, Huarte-Larrañaga F, Manthe U. State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics. 136: 064117. PMID 22360179 DOI: 10.1063/1.3684631 |
0.495 |
|
| 2012 |
Hammer T, Manthe U. Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics. 136: 054105. PMID 22320723 DOI: 10.1063/1.3681166 |
0.442 |
|
| 2012 |
Welsch R, Manthe U. Thermal flux based analysis of state-to-state reaction probabilities Molecular Physics. 110: 703-715. DOI: 10.1080/00268976.2012.657803 |
0.461 |
|
| 2012 |
Welsch R, Manthe U. Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H CH4 → H2 CH3 rate constants for different potentials Journal of Chemical Physics. 137. DOI: 10.1063/1.4772585 |
0.344 |
|
| 2012 |
Welsch R, Huarte-Larrañaga F, Manthe U. State-to-state reaction probabilities within the quantum transition state framework Journal of Chemical Physics. 136. DOI: 10.1063/1.3684631 |
0.397 |
|
| 2012 |
Manthe U. ChemInform Abstract: Accurate Calculations of Reaction Rates: Predictive Theory Based on a Rigorous Quantum Transition State Concept Cheminform. 43: no-no. DOI: 10.1002/CHIN.201223258 |
0.301 |
|
| 2011 |
Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U. Photodissociation of methyl iodide embedded in a host-guest complex: a full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene. The Journal of Chemical Physics. 135: 184102. PMID 22088047 DOI: 10.1063/1.3658040 |
0.454 |
|
| 2011 |
Hammer T, Manthe U. Intramolecular proton transfer in malonaldehyde: accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics. 134: 224305. PMID 21682512 DOI: 10.1063/1.3598110 |
0.417 |
|
| 2011 |
Evenhuis CR, Manthe U. Photodissociation of CH3I: a full-dimensional (9D) quantum dynamics study. The Journal of Physical Chemistry. A. 115: 5992-6001. PMID 21309540 DOI: 10.1021/Jp1103998 |
0.47 |
|
| 2011 |
Manthe U. Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept Molecular Physics. 109: 1415-1426. DOI: 10.1080/00268976.2011.564594 |
0.495 |
|
| 2010 |
Schiffel G, Manthe U. A transition state view on reactive scattering: initial state-selected reaction probabilities for the H + CH4 → H2 + CH3 reaction studied in full dimensionality. The Journal of Chemical Physics. 133: 174124. PMID 21054023 DOI: 10.1063/1.3489409 |
0.47 |
|
| 2010 |
Schiffel G, Manthe U, Nyman G. Full-dimensional quantum reaction rate calculations for H + CH(4) → H(2) + CH(3) on a recent potential energy surface. The Journal of Physical Chemistry. A. 114: 9617-22. PMID 20518477 DOI: 10.1021/Jp911880U |
0.458 |
|
| 2010 |
Schiffel G, Manthe U. Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH(4)-->H(2)+CH(3). The Journal of Chemical Physics. 132: 191101. PMID 20499944 DOI: 10.1063/1.3428622 |
0.493 |
|
| 2010 |
Schiffel G, Manthe U. Quantum dynamics of the H+CH4-->H2+CH3 reaction in curvilinear coordinates: full-dimensional and reduced dimensional calculations of reaction rates. The Journal of Chemical Physics. 132: 084103. PMID 20192286 DOI: 10.1063/1.3304920 |
0.468 |
|
| 2010 |
Schiffel G, Manthe U. On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator Chemical Physics. 374: 118-125. DOI: 10.1016/J.Chemphys.2010.07.006 |
0.413 |
|
| 2010 |
DELL HAMMERICH A, MANTHE U, KOSLOFF R, MEYER H, CEDERBAUM LS. ChemInform Abstract: Time-Dependent Photodissociation of Methyl Iodide with Five Active Modes Cheminform. 26: no-no. DOI: 10.1002/chin.199511053 |
0.342 |
|
| 2009 |
Hammer T, Coutinho-Neto MD, Viel A, Manthe U. Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. The Journal of Chemical Physics. 131: 224109. PMID 20001026 DOI: 10.1063/1.3272610 |
0.444 |
|
| 2009 |
Andersson S, Nyman G, Arnaldsson A, Manthe U, Jónsson H. Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate. The Journal of Physical Chemistry. A. 113: 4468-78. PMID 19275158 DOI: 10.1021/Jp811070W |
0.456 |
|
| 2009 |
Manthe U. Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. The Journal of Chemical Physics. 130: 054109. PMID 19206960 DOI: 10.1063/1.3069655 |
0.429 |
|
| 2008 |
Evenhuis CR, Manthe U. Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. The Journal of Chemical Physics. 129: 024104. PMID 18624513 DOI: 10.1063/1.2951988 |
0.456 |
|
| 2008 |
Manthe U. A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. The Journal of Chemical Physics. 128: 164116. PMID 18447430 DOI: 10.1063/1.2902982 |
0.469 |
|
| 2008 |
Manthe U. The state averaged multiconfigurational time-dependent Hartree approach: vibrational state and reaction rate calculations. The Journal of Chemical Physics. 128: 064108. PMID 18282029 DOI: 10.1063/1.2829404 |
0.432 |
|
| 2008 |
Viel A, Eisfeld W, Evenhuis CR, Manthe U. Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates Chemical Physics. 347: 331-339. DOI: 10.1016/J.Chemphys.2007.10.001 |
0.472 |
|
| 2007 |
Evenhuis C, Nyman G, Manthe U. Quantum dynamics of the CH3 fragment: a curvilinear coordinate system and kinetic energy operators. The Journal of Chemical Physics. 127: 144302. PMID 17935390 DOI: 10.1063/1.2779034 |
0.428 |
|
| 2007 |
Nyman G, van Harrevelt R, Manthe U. Thermochemistry and accurate quantum reaction rate calculations for H2/HD/D2 + CH3. The Journal of Physical Chemistry. A. 111: 10331-7. PMID 17547382 DOI: 10.1021/Jp071892T |
0.379 |
|
| 2007 |
van Harrevelt R, Nyman G, Manthe U. Accurate quantum calculations of the reaction rates for H/D+CH4. The Journal of Chemical Physics. 126: 084303. PMID 17343444 DOI: 10.1063/1.2464102 |
0.415 |
|
| 2007 |
Viel A, Coutinho-Neto MD, Manthe U. The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination Journal of Chemical Physics. 126. PMID 17228955 DOI: 10.1063/1.2406074 |
0.424 |
|
| 2007 |
Huarte-Larrañaga F, Manthe U. Thermal Rate Constants for Polyatomic Reactions: First Principles Quantum Theory Zeitschrift FüR Physikalische Chemie. 221: 171-213. DOI: 10.1524/Zpch.2007.221.2.171 |
0.347 |
|
| 2006 |
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Nørskov JK, Olsen RA, et al. Predicting catalysis: understanding ammonia synthesis from first-principles calculations. The Journal of Physical Chemistry. B. 110: 17719-35. PMID 16956255 DOI: 10.1021/Jp056982H |
0.365 |
|
| 2006 |
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U. Photoionization-induced dynamics of ammonia: ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. The Journal of Chemical Physics. 124: 214306. PMID 16774406 DOI: 10.1063/1.2202316 |
0.486 |
|
| 2006 |
Wu T, Werner HJ, Manthe U. Accurate potential energy surface and quantum reaction rate calculations for the H+CH4-->H2+CH3 reaction. The Journal of Chemical Physics. 124: 164307. PMID 16674135 DOI: 10.1063/1.2189223 |
0.486 |
|
| 2006 |
van Harrevelt R, Honkala K, Nørskov JK, Manthe U. The effect of surface relaxation on the N2 dissociation rate on stepped Ru: a transition state theory study. The Journal of Chemical Physics. 124: 026102. PMID 16422654 DOI: 10.1063/1.2150827 |
0.404 |
|
| 2006 |
Manthe U. On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion Chemical Physics. 329: 168-178. DOI: 10.1016/J.Chemphys.2006.05.028 |
0.438 |
|
| 2005 |
van Harrevelt R, Manthe U. Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations. The Journal of Chemical Physics. 123: 124706. PMID 16392510 DOI: 10.1063/1.2043027 |
0.426 |
|
| 2005 |
Huarte-Larrañaga F, Manthe U. Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: a transition-state-based approach. The Journal of Chemical Physics. 123: 204114. PMID 16351247 DOI: 10.1063/1.2132273 |
0.455 |
|
| 2005 |
van Harrevelt R, Manthe U. Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. The Journal of Chemical Physics. 123: 64106. PMID 16122299 DOI: 10.1063/1.1995692 |
0.384 |
|
| 2005 |
van Harrevelt R, Honkala K, Norskov JK, Manthe U. The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations. The Journal of Chemical Physics. 122: 234702. PMID 16008468 DOI: 10.1063/1.1927513 |
0.467 |
|
| 2004 |
Wu T, Werner HJ, Manthe U. First-principles theory for the H + CH4 --> H2 + CH3 reaction. Science (New York, N.Y.). 306: 2227-9. PMID 15618512 DOI: 10.1126/Science.1104085 |
0.437 |
|
| 2004 |
Coutinho-Neto MD, Viel A, Manthe U. The ground state tunneling splitting of malonaldehyde: accurate full dimensional quantum dynamics calculations. The Journal of Chemical Physics. 121: 9207-10. PMID 15538840 DOI: 10.1063/1.1814356 |
0.452 |
|
| 2004 |
van Harrevelt R, Manthe U. Degeneracy in discrete variable representations: general considerations and application to the multiconfigurational time-dependent Hartree approach. The Journal of Chemical Physics. 121: 5623-8. PMID 15366985 DOI: 10.1063/1.1782811 |
0.401 |
|
| 2004 |
van Harrevelt R, Manthe U. Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). The Journal of Chemical Physics. 121: 3829-35. PMID 15303951 DOI: 10.1063/1.1775785 |
0.405 |
|
| 2004 |
Viel A, Krawczyk RP, Manthe U, Domcke W. Photoinduced dynamics of ethene in the N, V, and Z valence states: a six-dimensional nonadiabatic quantum dynamics investigation. The Journal of Chemical Physics. 120: 11000-10. PMID 15268130 DOI: 10.1063/1.1740696 |
0.471 |
|
| 2004 |
Coutinho-Neto MD, Viel A, Manthe U. The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations Journal of Chemical Physics. 121: 9207-9210. DOI: 10.1063/1.1814356 |
0.339 |
|
| 2003 |
Krawczyk RP, Viel A, Manthe U, Domcke W. 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: 1397-1411. DOI: 10.1063/1.1580092 |
0.447 |
|
| 2003 |
Wu T, Manthe U. A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4→H2+CH3 reaction The Journal of Chemical Physics. 119: 14-23. DOI: 10.1063/1.1577328 |
0.477 |
|
| 2003 |
Huarte-Larrañaga F, Manthe U. Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, andJ-shifting results The Journal of Chemical Physics. 118: 8261-8267. DOI: 10.1063/1.1565108 |
0.523 |
|
| 2002 |
MANTHE U. REACTION RATES: ACCURATE QUANTUM DYNAMICAL CALCULATIONS FOR POLYATOMIC SYSTEMS Journal of Theoretical and Computational Chemistry. 1: 153-172. DOI: 10.1142/S0219633602000087 |
0.464 |
|
| 2002 |
Huarte-Larrañaga F, Manthe U. Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) The Journal of Chemical Physics. 117: 4635-4638. DOI: 10.1063/1.1503309 |
0.372 |
|
| 2002 |
Huarte-Larrañaga F, Manthe U. Vibrational excitation in the transition state: The CH4+H→CH3+H2 reaction rate constant in an extended temperature interval The Journal of Chemical Physics. 116: 2863-2869. DOI: 10.1063/1.1436307 |
0.435 |
|
| 2001 |
Meier C, Manthe U. Full-dimensional quantum study of the vibrational predissociation of the I2⋯Ne2 cluster The Journal of Chemical Physics. 115: 5477-5484. DOI: 10.1063/1.1389307 |
0.397 |
|
| 2001 |
Bowman JM, Wang D, Huang X, Huarte-Larrañaga F, Manthe U. The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction The Journal of Chemical Physics. 114: 9683-9684. DOI: 10.1063/1.1370944 |
0.394 |
|
| 2001 |
Santer M, Manthe U, Stock G. Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics The Journal of Chemical Physics. 114: 2001-2012. DOI: 10.1063/1.1336576 |
0.368 |
|
| 2001 |
Huarte-Larrañaga F, Manthe U. Quantum Dynamics of the CH4+ H → CH3+ H2Reaction: Full-Dimensional and Reduced Dimensionality Rate Constant Calculations† The Journal of Physical Chemistry A. 105: 2522-2529. DOI: 10.1021/Jp003579W |
0.395 |
|
| 2001 |
Manthe U, Huarte-Larrañaga F. Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation Chemical Physics Letters. 349: 321-328. DOI: 10.1016/S0009-2614(01)01207-6 |
0.434 |
|
| 2000 |
Matzkies F, Manthe U. Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl→OH+Cl The Journal of Chemical Physics. 112: 130-136. DOI: 10.1063/1.480568 |
0.415 |
|
| 2000 |
Huarte-Larrañaga F, Manthe U. Full dimensional quantum calculations of the CH[sub 4]+H→CH[sub 3]+H[sub 2] reaction rate The Journal of Chemical Physics. 113: 5115. DOI: 10.1063/1.1311802 |
0.465 |
|
| 2000 |
Manthe U, Matzkies F. Rotational effects in the H2+OH→H+H2O reaction rate: Full-dimensional close-coupling results The Journal of Chemical Physics. 113: 5725-5731. DOI: 10.1063/1.1290284 |
0.494 |
|
| 1999 |
Matzkies F, Manthe U. Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach The Journal of Chemical Physics. 110: 88-96. DOI: 10.1063/1.478128 |
0.451 |
|
| 1999 |
Manthe U, Bian W, Werner H. Quantum-mechanical calculation of the thermal rate constant for the H2+Cl→H+HCl reaction Chemical Physics Letters. 313: 647-654. DOI: 10.1016/S0009-2614(99)00998-7 |
0.468 |
|
| 1998 |
Meier C, Engel V, Manthe U. An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses The Journal of Chemical Physics. 109: 36-41. DOI: 10.1063/1.476537 |
0.35 |
|
| 1998 |
Matzkies F, Manthe U. Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH→H+H2O and D2+OH→D+DOH The Journal of Chemical Physics. 108: 4828-4836. DOI: 10.1063/1.475892 |
0.414 |
|
| 1998 |
Gerdts T, Manthe U. A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine Chemical Physics Letters. 295: 167-174. DOI: 10.1016/S0009-2614(98)00959-2 |
0.41 |
|
| 1998 |
Pesce L, Gerdts T, Manthe U, Saalfrank P. Variational wave packet method for dissipative photodesorption problems Chemical Physics Letters. 288: 383-390. DOI: 10.1016/S0009-2614(98)00313-3 |
0.578 |
|
| 1998 |
Manthe U, Matzkies F. Quantum calculations of thermal rate constants and reaction probabilities: H2+CN→H+HCN Chemical Physics Letters. 282: 442-449. DOI: 10.1016/S0009-2614(97)01236-0 |
0.469 |
|
| 1997 |
Gerdts T, Manthe U. The resonance Raman spectrum of CH3I: An application of the MCTDH approach The Journal of Chemical Physics. 107: 6584-6593. DOI: 10.1063/1.474901 |
0.467 |
|
| 1997 |
Matzkies F, Manthe U. A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants The Journal of Chemical Physics. 106: 2646-2653. DOI: 10.1063/1.473359 |
0.471 |
|
| 1997 |
Gerdts T, Manthe U. A wave packet approach to the Liouville–von Neumann equation for dissipative systems The Journal of Chemical Physics. 106: 3017-3023. DOI: 10.1063/1.473075 |
0.372 |
|
| 1996 |
Manthe U. A time‐dependent discrete variable representation for (multiconfiguration) Hartree methods The Journal of Chemical Physics. 105: 6989-6994. DOI: 10.1063/1.471847 |
0.331 |
|
| 1996 |
Manthe U, Matzkies F. Iterative diagonalization within the multi-configurational time-dependent Hartree approach: calculation of vibrationally excited states and reaction rates Chemical Physics Letters. 252: 71-76. DOI: 10.1016/S0009-2614(96)00189-3 |
0.506 |
|
| 1995 |
Manthe U. A new time‐dependent approach to the direct calculation of reaction rates The Journal of Chemical Physics. 102: 9205-9213. DOI: 10.1063/1.468870 |
0.474 |
|
| 1995 |
Manthe U. Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets Chemical Physics Letters. 241: 497-501. DOI: 10.1016/0009-2614(95)00689-2 |
0.44 |
|
| 1994 |
Vef A, Manthe U, Gütlich P, Hauser A. Intersystem crossing dynamics in the spin–crossover systems [M:Fe(pic)3]Cl2⋅Sol (M=Mn or Zn, Sol=MeOH or EtOH) The Journal of Chemical Physics. 101: 9326-9332. DOI: 10.1063/1.467962 |
0.323 |
|
| 1994 |
Manthe U. Comment on ‘‘A multiconfiguration time‐dependent Hartree approximation based on natural single‐particle states’’ [J. Chem. Phys. 99, 4055 (1993)] The Journal of Chemical Physics. 101: 2652-2653. DOI: 10.1063/1.467644 |
0.306 |
|
| 1994 |
Manthe U, Seideman T, Miller WH. Quantum mechanical calculations of the rate constant for the H2+OH→H+H2O reaction: Full‐dimensional results and comparison to reduced dimensionality models The Journal of Chemical Physics. 101: 4759-4768. DOI: 10.1063/1.467398 |
0.581 |
|
| 1994 |
Hammerich AD, Manthe U, Kosloff R, Meyer H, Cederbaum LS. Time‐dependent photodissociation of methyl iodide with five active modes The Journal of Chemical Physics. 101: 5623-5646. DOI: 10.1063/1.467349 |
0.662 |
|
| 1993 |
Manthe U, Seideman T, Miller WH. Full‐dimensional quantum mechanical calculation of the rate constant for the H2+OH→H2O+H reaction The Journal of Chemical Physics. 99: 10078-10081. DOI: 10.1063/1.465514 |
0.559 |
|
| 1993 |
Manthe U, Miller WH. The cumulative reaction probability as eigenvalue problem The Journal of Chemical Physics. 99: 3411-3419. DOI: 10.1063/1.465151 |
0.502 |
|
| 1993 |
Manthe U, Dell Hammerich A. Wavepacket dynamics in five dimensions. Photodissociation of methyl iodide Chemical Physics Letters. 211: 7-14. DOI: 10.1016/0009-2614(93)80043-O |
0.456 |
|
| 1992 |
Manthe U, Meyer H, Cederbaum LS. Multiconfigurational time‐dependent Hartree study of complex dynamics: Photodissociation of NO2 The Journal of Chemical Physics. 97: 9062-9071. DOI: 10.1063/1.463332 |
0.661 |
|
| 1992 |
Manthe U, Meyer H, Cederbaum LS. Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl The Journal of Chemical Physics. 97: 3199-3213. DOI: 10.1063/1.463007 |
0.67 |
|
| 1991 |
Manthe U, Köppel H, Cederbaum LS. Dissociation and predissociation on coupled electronic potential energy surfaces: A three‐dimensional wave packet dynamical study The Journal of Chemical Physics. 95: 1708-1720. DOI: 10.1063/1.461021 |
0.669 |
|
| 1991 |
Manthe U, Köppel H. Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces Chemical Physics Letters. 178: 36-42. DOI: 10.1016/0009-2614(91)85049-3 |
0.644 |
|
| 1990 |
Manthe U, Köppel H. New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis The Journal of Chemical Physics. 93: 345-356. DOI: 10.1063/1.459606 |
0.645 |
|
| 1990 |
Manthe U, Köppel H. Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior The Journal of Chemical Physics. 93: 1658-1669. DOI: 10.1063/1.459094 |
0.642 |
|
| 1990 |
Meyer HD, Manthe U, Cederbaum LS. The multi-configurational time-dependent Hartree approach Chemical Physics Letters. 165: 73-78. DOI: 10.1016/0009-2614(90)87014-I |
0.61 |
|
| 1990 |
Spiering H, Alflen M, Gütlich P, Hauser A, Hennen C, Manthe U, Tuczek F. Advances in Mössbauer Emission Spectroscopy Hyperfine Interactions. 53: 113-141. DOI: 10.1007/Bf02101043 |
0.308 |
|
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