Uwe Manthe : rechercher sur Z-Library

Journal:

Uwe Manthe, Frank Matzkies

Année:

2018

Langue:

english

Fichier:

PDF, 459 KB

english, 2018

Iterative diagonalization within the multi-configurational time-dependent Hartree approach: calculation of vibrationally excited states and reaction rates

Journal:

Welsch, Ralph, Manthe, Uwe

Année:

1996

Langue:

english

Fichier:

PDF, 550 KB

english, 1996

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

Journal:

Molecular Physics

Année:

2012

Langue:

english

Fichier:

PDF, 512 KB

english, 2012

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

Palma, Juliana, Manthe, Uwe

Journal:

Molecular Physics

Année:

2011

Langue:

english

Fichier:

PDF, 235 KB

english, 2011

A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH[sub 4][sup −]

Journal:

Wodraszka, Robert, Manthe, Uwe

Année:

2012

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2012

CH 5+ : Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule

Journal:

The Journal of Physical Chemistry Letters

Année:

2015

Langue:

english

Fichier:

PDF, 297 KB

english, 2015

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

Schäpers, Daniela, Zhao, Bin, Manthe, Uwe

Journal:

Alexandra Viel, Robert P. Krawczyk, Uwe Manthe, Wolfgang Domcke

Année:

2018

Langue:

english

Fichier:

PDF, 450 KB

english, 2018

Der “Sudden-Polarization”-Effekt und seine Bedeutung für die ultraschnelle Photochemie des Ethens

Journal:

Angewandte Chemie

Année:

2003

Langue:

german

Fichier:

PDF, 94 KB

german, 2003

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

Alexandra Viel, Robert P. Krawczyk, Uwe Manthe, Wolfgang Domcke

Journal:

Angewandte Chemie International Edition

Année:

2003

Langue:

english

Fichier:

PDF, 93 KB

english, 2003

ChemInform Abstract: Theoretical Chemistry 1999. Reaction Dynamics

Journal:

Année:

2000

Fichier:

PDF, 22 KB

2000

ChemInform Abstract: Direct Calculation of Reaction Rates

Journal:

Année:

2001

Fichier:

PDF, 23 KB

2001

ChemInform Abstract: Reaction Rates

Journal:

Uwe Manthe, Audrey Dell Hammerich

Année:

2001

Fichier:

PDF, 23 KB

2001

Wavepacket dynamics in five dimensions. Photodissociation of methyl iodide

Journal:

Année:

1993

Langue:

english

Fichier:

PDF, 711 KB

english, 1993

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

Journal:

Année:

1995

Langue:

english

Fichier:

PDF, 367 KB

english, 1995

Preface

Journal:

Uwe Manthe, Fermı́n Huarte-Larrañaga

Année:

2005

Langue:

english

Fichier:

PDF, 224 KB

english, 2005

Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation

Journal:

Uwe Manthe, Frank Matzkies

Année:

2001

Langue:

english

Fichier:

PDF, 99 KB

english, 2001

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

Journal:

Année:

1998

Langue:

english

Fichier:

PDF, 115 KB

english, 1998

Variational wave packet method for dissipative photodesorption problems

Lorenzo Pesce, Thorsten Gerdts, Uwe Manthe, Peter Saalfrank

Journal:

Thorsten Gerdts, Uwe Manthe

Année:

1998

Langue:

english

Fichier:

PDF, 105 KB

english, 1998

A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine

Journal:

Année:

1998

Langue:

english

Fichier:

PDF, 154 KB

english, 1998

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

Journal:

Alexandra Viel, Wolfgang Eisfeld, Christian R. Evenhuis, Uwe Manthe

Année:

2006

Langue:

english

Fichier:

PDF, 236 KB

english, 2006

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

Journal:

Gerd Schiffel, Uwe Manthe

Année:

2008

Langue:

english

Fichier:

PDF, 248 KB

english, 2008

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

Journal:

Uwe Manthe, Wensheng Bian, Hans-Joachim Werner

Année:

2010

Langue:

english

Fichier:

PDF, 417 KB

english, 2010

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

Journal:

Année:

1999

Langue:

english

Fichier:

PDF, 130 KB

english, 1999

ChemInform Abstract: Accurate Calculations of Reaction Rates: Predictive Theory Based on a Rigorous Quantum Transition State Concept

Journal:

van Harrevelt, Rob, Nyman, Gunnar, Manthe, Uwe

Année:

2012

Fichier:

PDF, 18 KB

2012

Accurate quantum calculations of the reaction rates for H∕D+CH[sub 4]

Journal:

Schiffel, Gerd, Manthe, Uwe

Année:

2007

Langue:

english

Fichier:

PDF, 345 KB

english, 2007

A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH[sub 4]→H[sub 2]+CH[sub 3] reaction studied in full dimensionality

Journal:

Welsch, Ralph, Huarte-Larrañaga, Fermín, Manthe, Uwe

Année:

2010

Langue:

english

Fichier:

PDF, 494 KB

english, 2010

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

Journal:

Schiffel, Gerd, Manthe, Uwe

Année:

2012

Langue:

english

Fichier:

PDF, 653 KB

english, 2012

Quantum dynamics of the H+CH[sub 4]→H[sub 2]+CH[sub 3] reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 445 KB

english, 2010

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

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 468 KB

english, 2008

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

Journal:

Wu, Tao, Werner, Hans-Joachim, Manthe, Uwe

Année:

2009

Langue:

english

Fichier:

PDF, 459 KB

english, 2009

Accurate potential energy surface and quantum reaction rate calculations for the H+CH[sub 4]→H[sub 2]+CH[sub 3] reaction

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 422 KB

english, 2006

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

Journal:

Année:

1996

Langue:

english

Fichier:

PDF, 360 KB

english, 1996

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

Journal:

Westermann, Till, Brodbeck, Ralf, Rozhenko, Alexander B., Schoeller, Wolfgang, Manthe, Uwe

Année:

1995

Langue:

english

Fichier:

PDF, 461 KB

english, 1995

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

Journal:

Gerdts, Thorsten, Manthe, Uwe

Année:

2011

Langue:

english

Fichier:

PDF, 924 KB

english, 2011

The resonance Raman spectrum of CH[sub 3]I: An application of the MCTDH approach

Journal:

Manthe, Uwe, Miller, William H.

Année:

1997

Langue:

english

Fichier:

PDF, 521 KB

english, 1997

The cumulative reaction probability as eigenvalue problem

Journal:

Welsch, Ralph, Manthe, Uwe

Année:

1993

Langue:

english

Fichier:

PDF, 1.03 MB

english, 1993

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

Journal:

Westermann, Till, Eisfeld, Wolfgang, Manthe, Uwe

Année:

2012

Langue:

english

Fichier:

PDF, 784 KB

english, 2012

Coupled potential energy surface for the F(2P) + CH4 → HF + CH3 entrance channel and quantum dynamics of the CH4 [middle dot] F− photodetachment

Journal:

Andersson, Stefan, Nyman, Gunnar, Arnaldsson, Andri, Manthe, Uwe, Jónsson, Hannes

Année:

2013

Langue:

english

Fichier:

PDF, 1.55 MB

english, 2013

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH 4 Reaction Rate †

Journal:

Nyman, Gunnar, van Harrevelt, Rob, Manthe, Uwe

Année:

2009

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2009

Thermochemistry and Accurate Quantum Reaction Rate Calculations for H 2 /HD/D 2 + CH 3†

Journal:

Huarte-Larrañaga, Fermín, Manthe, Uwe

Année:

2007

Langue:

english

Fichier:

PDF, 109 KB

english, 2007

Quantum Dynamics of the CH 4 + H → CH 3 + H 2 Reaction: Full-Dimensional and Reduced Dimensionality Rate Constant Calculations †

Journal:

Westermann, Till, Kim, Jongjin B., Weichman, Marissa L., Hock, Christian, Yacovitch, Tara I., Palma, Juliana, Neumark, Daniel M., Manthe, Uwe

Année:

2001

Langue:

english

Fichier:

PDF, 95 KB

english, 2001

Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane

Journal:

Angewandte Chemie

Année:

2014

Langue:

english

Fichier:

PDF, 437 KB

english, 2014

Photodissociation of CH 3 I: A Full-Dimensional (9D) Quantum Dynamics Study

Evenhuis, Christian R., Manthe, Uwe

Journal:

Schiffel, Gerd, Manthe, Uwe, Nyman, Gunnar

Année:

2011

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2011

Full-Dimensional Quantum Reaction Rate Calculations for H + CH 4 → H 2 + CH 3 on a Recent Potential Energy Surface †

Journal:

Wodraszka, Robert, Palma, Juliana, Manthe, Uwe

Année:

2010

Langue:

english

Fichier:

PDF, 265 KB

english, 2010

Vibrational Dynamics of the CH 4 ·F – Complex

Journal:

van Harrevelt, Rob, Manthe, Uwe

Année:

2012

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2012

Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H[sub 2] on Cu(100)

Journal:

Viel, Alexandra, Eisfeld, Wolfgang, Neumann, Stefanie, Domcke, Wolfgang, Manthe, Uwe

Année:

2004

Langue:

english

Fichier:

PDF, 331 KB

english, 2004

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

Journal:

Wodraszka, Robert, Manthe, Uwe

Année:

2006

Langue:

english

Fichier:

PDF, 478 KB

english, 2006

Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates

Journal:

Manthe, Uwe, Capecchi, Gabriella, Werner, Hans-Joachim

Année:

2013

Langue:

english

Fichier:

PDF, 664 KB

english, 2013

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

Journal:

Physical Chemistry Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 548 KB

english, 2004

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

Coutinho-Neto, Maurı́cio D., Viel, Alexandra, Manthe, Uwe

Journal: