Uwe Manthe

发表

Quantum Molecular Dynamics with Wave Packets

Uwe Manthe, 2002 .

Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate.

Hannes Jónsson, Andri Arnaldsson, Uwe Manthe, 2009, The journal of physical chemistry. A.

Quantum dynamics of the CH3 fragment: a curvilinear coordinate system and kinetic energy operators.

Uwe Manthe, G. Nyman, U. Manthe, 2007, The Journal of chemical physics.

Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: a transition-state-based approach.

Uwe Manthe, U. Manthe, F. Huarte-Larrañaga, 2005, The Journal of chemical physics.

Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations

Uwe Manthe, U. Manthe, F. Huarte-Larrañaga, 2001 .

Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: excited state tunneling splittings in malonaldehyde.

Uwe Manthe, U. Manthe, Thorsten Hammer, 2012, The Journal of chemical physics.

A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction

Tao Wu, Uwe Manthe, U. Manthe, 2003 .

Quantum-mechanical calculation of the thermal rate constant for the H2+Cl→H+HCl reaction

Hans-Joachim Werner, Wensheng Bian, Uwe Manthe, 1999 .

Rotational effects in the H2+OH→H+H2O reaction rate: Full-dimensional close-coupling results

Uwe Manthe, U. Manthe, Frank Matzkies, 2000 .

Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.

Ralph Welsch, Uwe Manthe, U. Manthe, 2013, The Journal of chemical physics.

The ground state tunneling splitting of malonaldehyde: accurate full dimensional quantum dynamics calculations.

Uwe Manthe, U. Manthe, A. Viel, 2004, The Journal of chemical physics.

Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.

Uwe Manthe, U. Manthe, A. Viel, 2009, The Journal of chemical physics.

Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets

Uwe Manthe, U. Manthe, 1995 .

Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.

Ralph Welsch, Uwe Manthe, U. Manthe, 2014, The Journal of chemical physics.

The cumulative reaction probability as eigenvalue problem

William H. Miller, Uwe Manthe, W. Miller, 1993 .

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.

Uwe Manthe, U. Manthe, 2008, The Journal of chemical physics.

The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction

Joel M. Bowman, Uwe Manthe, Xinchuan Huang, 2001 .

Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.

Wolfgang Eisfeld, Uwe Manthe, U. Manthe, 2013, The Journal of chemical physics.

Quantum calculations of thermal rate constants and reaction probabilities: H2+CN→H+HCN

Uwe Manthe, U. Manthe, Frank Matzkies, 1998 .

Thermal Rate Constants for Polyatomic Reactions: First Principles Quantum Theory

Uwe Manthe, U. Manthe, F. Huarte-Larrañaga, 2007 .

Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″)

Uwe Manthe, U. Manthe, F. Huarte-Larrañaga, 2002 .

Multiconfigurational time‐dependent Hartree study of complex dynamics: Photodissociation of NO2

Lorenz S. Cederbaum, Hans-Dieter Meyer, Uwe Manthe, 1992 .

A time‐dependent discrete variable representation for (multiconfiguration) Hartree methods

Uwe Manthe, U. Manthe, 1996 .

A transition state view on reactive scattering: initial state-selected reaction probabilities for the H + CH4 → H2 + CH3 reaction studied in full dimensionality.

Uwe Manthe, U. Manthe, Gerd Schiffel, 2010, The Journal of chemical physics.

Vibrational dynamics of the CH4·F- complex.

Juliana Palma, Uwe Manthe, Robert Wodraszka, 2012, The journal of physical chemistry. A.

Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics

Gerhard Stock, Uwe Manthe, Mark Santer, 2001 .

Full dimensional quantum calculations of the CH4+H→CH3+H2 reaction rate

Uwe Manthe, U. Manthe, F. Huarte-Larrañaga, 2000 .

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH(4)-->H(2)+CH(3).

Uwe Manthe, U. Manthe, Gerd Schiffel, 2010, The Journal of chemical physics.

Photodissociation of methyl iodide embedded in a host-guest complex: a full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene.

Uwe Manthe, U. Manthe, W. Schoeller, 2011, The Journal of chemical physics.

Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.

Uwe Manthe, U. Manthe, 2009, The Journal of chemical physics.

The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

Uwe Manthe, U. Manthe, A. Viel, 2007, The Journal of chemical physics.

Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH→H+H2O and D2+OH→D+DOH

Uwe Manthe, U. Manthe, Frank Matzkies, 1998 .

Intramolecular proton transfer in malonaldehyde: accurate multilayer multi-configurational time-dependent Hartree calculations.

Uwe Manthe, U. Manthe, Thorsten Hammer, 2011, The Journal of chemical physics.

Full‐dimensional quantum mechanical calculation of the rate constant for the H2+OH→H2O+H reaction

William H. Miller, Uwe Manthe, W. Miller, 1993 .

Vibrational excitation in the transition state: The CH4+H→CH3+H2 reaction rate constant in an extended temperature interval

Uwe Manthe, U. Manthe, F. Huarte-Larrañaga, 2002 .