List of works - Uwe Manthe

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

scientific article published on 13 August 2019

A Quasiclassical Study of the F(2P) + CHD3 (ν1 = 0,1) Reactive System on an Accurate Potential Energy Surface

scientific article published on 19 August 2015

A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH 4−

scientific article published on 28 July 2012

A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems

scientific article published on 28 March 2012

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

scientific article published on 28 April 2008

A non-hierarchical correlation discrete variable representation

scientific article published on 4 April 2022

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

scientific article published in July 2003

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

scientific article published on 7 November 2010

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

scientific article

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept

scientific article published on 10 June 2011

Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction

scientific article published on 01 April 2006

Accurate quantum calculations of the reaction rates for H∕D+CH4

scientific article published on 28 February 2007

Approximate Methods for Time Evolution of Wave Packets

scientific article published in 1992

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

scientific article published on 12 October 2015

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

scientific article published on 22 November 2005

Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces

scientific article published on 14 July 2008

Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction

scientific article published on May 2016

Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.

scientific article published in December 2017

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

scientific article published on 7 August 2014

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4→H2+CH3

scientific article published on 21 May 2010

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

scientific article published on 23 April 2009

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

scientific article published in June 2018

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

scientific article published on 08 March 2019

Correlation Discrete Variable Representation (CDVR)

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

scientific article published in June 2014

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

scientific article published on 01 May 2019

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

scientific article published in July 2013

Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine

scientific article published on 14 December 2012

Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach

scientific article published on 22 September 2004

Direct Calculation of Reaction Rates

scientific article published in 2000

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

scientific article published on 10 March 2021

Editorial

Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4

scientific article published on 30 October 2020

Erratum: “State-to-state reaction probabilities within the quantum transition state framework” [J. Chem. Phys. 136, 064117 (2012)]

scientific article published on 21 November 2013

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

scientific article published in April 2013

Femtosecond Wave-Packet Dynamics on Strongly Coupled Potential Energy Surfaces

scientific article published in 1992

Fermi resonance controlled product branching in the H + HOD reaction

scientific article published on 01 June 2018

First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy

scientific article published in May 2012

First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction

scientific article published in Science

First-Principles Theory for the Reaction of Chlorine with Methane

scientific article published on 14 March 2022

Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†

scientific article published on 16 September 2010

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.

scientific article

Full-dimensional quantum dynamics calculations for H + CHD3 → H2 + CD3: The effect of multiple vibrational excitations

scientific article published on 01 June 2018

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(AΣ) by H

scientific article published in September 2021

H+CH 4 → H 2 + CH 3 initial state-selected reaction probabilities on different potential energy surfaces

scientific article published in January 2017

Iterative Diagonalization of Operators

Iterative diagonalization in the multiconfigurational time-dependent Hartree approach: ro-vibrational eigenstates

scientific article published on 26 April 2013

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

scientific article published in February 2012

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

scientific article published on 7 February 2009

Long-Distance Rate Acceleration by Bulk Gold

scientific article published on 12 April 2019

Loss of Memory in H + CH4 → H2 + CH3 State-to-State Reactive Scattering

scientific article published on 8 January 2015

MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions

Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)

scientific article published on 22 August 2004

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

scientific article published in December 2009

Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations

scientific article published on 8 August 2005

Natural reaction channels in H + CHD → H + CD

scientific article published on 01 December 2018

Neural network based coupled diabatic potential energy surfaces for reactive scattering.

scientific article published on August 2017

Non-adiabatic effects in F + CHD3 reactive scattering

scientific article published in June 2017

Non-adiabatic transitions in the reaction of fluorine with methane

scientific article published on 01 June 2020

Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations

scientific article published on 22 September 2005

On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator

scientific article published in August 2010

On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion

scientific article published in October 2006

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

scientific article published in February 2017

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

scholarly article published in November 2018

Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study

scientific article published on 16 June 2011

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

scientific article published on 14 November 2011

Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation

scientific article published on 15 June 2004

Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections

scientific article published on 15 July 2003

Photoionization-induced dynamics of ammonia:Ab initiopotential energy surfaces and time-dependent wave packet calculations for the ammonia cation

scientific article published on 7 June 2006

Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates

scientific article published in May 2008

Precise characterisation of isolated molecules: general discussion

scientific article published on 01 December 2018

Preface

scientific article published in January 2005

Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling.

scientific article

Quantum dynamics of isolated molecules: general discussion

scientific article published on 01 December 2018

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

scientific article published on 14 October 2007

Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates

scientific article published on 28 February 2010

Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, andJ-shifting results

scientific article published on 8 May 2003

Quasi-Bound States of the F·CH4 Complex

scientific article published on 12 January 2016

REACTION RATES: ACCURATE QUANTUM DYNAMICAL CALCULATIONS FOR POLYATOMIC SYSTEMS

scientific article published in July 2002

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials

scientific article published on 28 December 2012

Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.

scientific article published on 4 December 2013

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

scientific article

State-to-state reaction probabilities within the quantum transition state framework

scientific article published on 14 February 2012

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

scientific article published on 20 May 2021

The Sudden-Polarization Effect and its Role in the Ultrafast Photochemistry of Ethene

scientific article published on 28 July 2003

The effect of spin–orbit coupling on the thermal rate constant of the H2+ Cl → H + HCl reaction

The effect of surface relaxation on the N2 dissociation rate on stepped Ru: a transition state theory study

scientific article published on 01 January 2006

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

scientific article published in January 2007

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

scientific article published in November 2004

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

scientific article published on 01 January 2020

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

scientific article published in March 2022

The multi-configurational time-dependent Hartree approach revisited

scientific article published in June 2015

The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations

scientific article published on 15 June 2005

The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 → H2 + CH3 reaction

scientific article published on 7 November 2014

The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations

scientific article published on 14 February 2008

Thermal Rate Constants for Polyatomic Reactions: First Principles Quantum Theory

scientific article published in February 2007

Thermal flux based analysis of state-to-state reaction probabilities

scientific article published on 10 May 2012

Thermochemistry and Accurate Quantum Reaction Rate Calculations for H2/HD/D2+ CH3†

scientific article published in October 2007

Vibrational control of the reaction pathway in the H + CHD 3 → H 2 + CD 3 reaction

scientific article published in April 2022

Vibrational dynamics of the CH4·F- complex

scientific article published on 23 July 2012

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

scientific article published on 15 February 2002

Vibronic coupling in the F·CH4 prereactive complex

scientific article published on 01 September 2019

Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 → HX + CH3 reactions: Neural network potentials for X = Cl

scientific article published on 01 June 2019

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

scientific article published on 01 February 2019

Wave packet dynamics in the optimal superadiabatic approximation ⬇️

scientific article published in June 2016

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

scientific article

List of works by Uwe Manthe

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

A Quasiclassical Study of the F(2P) + CHD3 (ν1 = 0,1) Reactive System on an Accurate Potential Energy Surface

A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH 4−

A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems

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

A non-hierarchical correlation discrete variable representation

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

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

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

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept

Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction

Accurate quantum calculations of the reaction rates for H∕D+CH4

Approximate Methods for Time Evolution of Wave Packets

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

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

Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces

Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction

Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.

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

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4→H2+CH3

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

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

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

Correlation Discrete Variable Representation (CDVR)

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

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

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

Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine

Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach

Direct Calculation of Reaction Rates

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

Editorial

Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4

Erratum: “State-to-state reaction probabilities within the quantum transition state framework” [J. Chem. Phys. 136, 064117 (2012)]

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

Femtosecond Wave-Packet Dynamics on Strongly Coupled Potential Energy Surfaces

Fermi resonance controlled product branching in the H + HOD reaction

First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy

First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction

First-Principles Theory for the Reaction of Chlorine with Methane

Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.

Full-dimensional quantum dynamics calculations for H + CHD3 → H2 + CD3: The effect of multiple vibrational excitations

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(AΣ) by H

H+CH 4 → H 2 + CH 3 initial state-selected reaction probabilities on different potential energy surfaces

Iterative Diagonalization of Operators

Iterative diagonalization in the multiconfigurational time-dependent Hartree approach: ro-vibrational eigenstates

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

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

Long-Distance Rate Acceleration by Bulk Gold

Loss of Memory in H + CH4 → H2 + CH3 State-to-State Reactive Scattering

MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions

Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)

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

Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations

Natural reaction channels in H + CHD → H + CD

Neural network based coupled diabatic potential energy surfaces for reactive scattering.

Non-adiabatic effects in F + CHD3 reactive scattering

Non-adiabatic transitions in the reaction of fluorine with methane

Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations

On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator

On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion

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

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

Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study

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

Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation

Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections

Photoionization-induced dynamics of ammonia:Ab initiopotential energy surfaces and time-dependent wave packet calculations for the ammonia cation

Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates

Precise characterisation of isolated molecules: general discussion

Preface

Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling.

Quantum dynamics of isolated molecules: general discussion

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

Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates

Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, andJ-shifting results

Quasi-Bound States of the F·CH4 Complex

REACTION RATES: ACCURATE QUANTUM DYNAMICAL CALCULATIONS FOR POLYATOMIC SYSTEMS