UB Paderborn / Katalog / Suche / in CDI

Wave packet dynamics in the optimal superadiabatic approximation

The Journal of chemical physics, 2016-06, Vol.144 (22), p.224109-224109

2016

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Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

The journal of physical chemistry. B, 2006-09, Vol.110 (36), p.17719-17735

2006

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Wave-packet dynamics within the multiconfiguration Hartree framework : general aspects and application to NOCl

The Journal of chemical physics, 1992-09, Vol.97 (5), p.3199-3213

1992

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The multi-configurational time-dependent Hartree approach

Chemical physics letters, 1990-01, Vol.165 (1), p.73-78

1990

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The cumulative reaction probability as eigenvalue problem

The Journal of chemical physics, 1993-09, Vol.99 (5), p.3411-3419

1993

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

The Journal of chemical physics, 1996-10, Vol.105 (16), p.6989-6994

Manthe, Uwe

1996

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Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior

The Journal of chemical physics, 1990-08, Vol.93 (3), p.1658-1669

1990

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New method for calculating wave packet dynamics : strongly coupled surfaces and the adiabatic basis

The Journal of chemical physics, 1990-07, Vol.93 (1), p.345-356

1990

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Multiconfigurational time-dependent Hartree study of complex dynamics : photodissociation of NO2

The Journal of chemical physics, 1992-12, Vol.97 (12), p.9062-9071

1992

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

The Journal of chemical physics, 2004-11, Vol.121 (19), p.9207-9210

2004

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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, 2006-06, Vol.124 (21), p.214306-214306

2006

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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, 2002-09, Vol.117 (10), p.4635-4638

2002

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

The Journal of chemical physics, 2005-11, Vol.123 (20), p.204114-204114-10

2005

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Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations

The Journal of chemical physics, 2005-08, Vol.123 (6), p.64106-64106

2005

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

The Journal of chemical physics, 2003-05, Vol.118 (18), p.8261-8267

2003

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A new time-dependent approach to the direct calculation of reaction rates

The Journal of chemical physics, 1995-06, Vol.102 (23), p.9205-9213

Manthe, Uwe

1995

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Dissociation and predissociation on coupled electronic potential energy surfaces : a three-dimensional wave packet dynamical study

The Journal of chemical physics, 1991-08, Vol.95 (3), p.1708-1720

1991

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Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach

The Journal of chemical physics, 1999-01, Vol.110 (1), p.88-96

1999

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

The Journal of chemical physics, 2003-07, Vol.119 (3), p.1397-1411

2003

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

The Journal of chemical physics, 2004-06, Vol.120 (23), p.11000-11010

2004

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Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics

The Journal of chemical physics, 2001-02, Vol.114 (5), p.2001-2012

2001

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Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl→OH+Cl

The Journal of chemical physics, 2000-01, Vol.112 (1), p.130-136

2000

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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, 2001-06, Vol.114 (21), p.9683-9684

2001

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

The Journal of chemical physics, 2004-09, Vol.121 (12), p.5623-5628

2004

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A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants

The Journal of chemical physics, 1997-02, Vol.106 (7), p.2646-2653

1997

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Wave packet dynamics in the optimal superadiabatic approximation

Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

Wave-packet dynamics within the multiconfiguration Hartree framework : general aspects and application to NOCl

The multi-configurational time-dependent Hartree approach

The cumulative reaction probability as eigenvalue problem

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

Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior

New method for calculating wave packet dynamics : strongly coupled surfaces and the adiabatic basis

Multiconfigurational time-dependent Hartree study of complex dynamics : photodissociation of NO2

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

Photoionization-induced dynamics of ammonia: ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation

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

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

Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations

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

A new time-dependent approach to the direct calculation of reaction rates

Dissociation and predissociation on coupled electronic potential energy surfaces : a three-dimensional wave packet dynamical study

Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach

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

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

Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics

Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl→OH+Cl

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

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

A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants

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