reaction path hamiltonian Latest Research Papers

Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

The Journal of Chemical Physics ◽

10.1063/5.0064685 ◽

2021 ◽

Vol 155 (20) ◽

pp. 204112

Author(s):

R. Chantreau Majerus ◽

C. Robertson ◽

S. Habershon

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

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Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

Chemical Physics Letters ◽

10.1016/j.cplett.2021.139241 ◽

2021 ◽

pp. 139241

Author(s):

Lucien Dupuy ◽

David Lauvergnat ◽

Yohann Scribano

Keyword(s):

Boundary Conditions ◽

Reaction Path ◽

Absorbing Boundary Conditions ◽

Reactive Scattering ◽

Absorbing Boundary ◽

Hamiltonian Model ◽

Reaction Path Hamiltonian

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reaction path Hamiltonian

Catalysis from A to Z ◽

10.1002/9783527809080.cataz14089 ◽

2020 ◽

Author(s):

C. Sloby

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

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Reaction Path Hamiltonian (RPH)

IUPAC Standards Online ◽

10.1515/iupac.71.0508 ◽

2016 ◽

Author(s):

Vladimir I. Minkin

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

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The quantum form of the reaction path Hamiltonian

Molecular Physics ◽

10.1080/00268976.2014.999839 ◽

2015 ◽

Vol 113 (13-14) ◽

pp. 1600-1607

Author(s):

Brian T. Sutcliffe

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

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The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

The Journal of Chemical Physics ◽

10.1063/1.4829678 ◽

2013 ◽

Vol 139 (19) ◽

pp. 194701 ◽

Cited By ~ 32

Author(s):

Michael Mastromatteo ◽

Bret Jackson

Keyword(s):

Reaction Path ◽

Dissociative Chemisorption ◽

Reaction Path Hamiltonian

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Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models

Journal of Chemical Theory and Computation ◽

10.1021/ct400224n ◽

2013 ◽

Vol 9 (6) ◽

pp. 2672-2686 ◽

Cited By ~ 34

Author(s):

Xin Wu ◽

Walter Thiel ◽

Soroosh Pezeshki ◽

Hai Lin

Keyword(s):

Proton Transfer ◽

Reaction Path ◽

Specific Reaction ◽

Semiempirical Models ◽

Reaction Path Hamiltonian

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Bipolar Reaction Path Hamiltonian Approach for Reactive Scattering Problems

Journal of Chemical Theory and Computation ◽

10.1021/ct200566s ◽

2011 ◽

Vol 7 (11) ◽

pp. 3484-3504 ◽

Cited By ~ 8

Author(s):

Jeremy B. Maddox ◽

Bill Poirier

Keyword(s):

Reaction Path ◽

Reactive Scattering ◽

Hamiltonian Approach ◽

Scattering Problems ◽

Reaction Path Hamiltonian

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Reaction path Hamiltonian and the unified reaction valley approach

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.65 ◽

2011 ◽

Vol 1 (4) ◽

pp. 531-556 ◽

Cited By ~ 27

Author(s):

Elfi Kraka

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

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A restricted quantum reaction path Hamiltonian: Theory, discrete variable representation propagation algorithm, and applications

The Journal of Chemical Physics ◽

10.1063/1.3194135 ◽

2009 ◽

Vol 131 (5) ◽

pp. 054108 ◽

Cited By ~ 9

Author(s):

Javier González ◽

Xavier Giménez ◽

Josep Maria Bofill

Keyword(s):

Reaction Path ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Propagation Algorithm ◽

Hamiltonian Theory ◽

Quantum Reaction ◽

Variable Representation ◽

Reaction Path Hamiltonian

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reaction path hamiltonian
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

reaction path Hamiltonian

Reaction Path Hamiltonian (RPH)

The quantum form of the reaction path Hamiltonian

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models

Bipolar Reaction Path Hamiltonian Approach for Reactive Scattering Problems

Reaction path Hamiltonian and the unified reaction valley approach

A restricted quantum reaction path Hamiltonian: Theory, discrete variable representation propagation algorithm, and applications

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reaction path hamiltonianRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

reaction path Hamiltonian

Reaction Path Hamiltonian (RPH)

The quantum form of the reaction path Hamiltonian

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models

Bipolar Reaction Path Hamiltonian Approach for Reactive Scattering Problems

Reaction path Hamiltonian and the unified reaction valley approach

A restricted quantum reaction path Hamiltonian: Theory, discrete variable representation propagation algorithm, and applications

reaction path hamiltonian
Recently Published Documents