MNDO Study of reaction pathways forSN2 reactions. Menschutkin reaction potential energy surfaces

Journal of Computational Chemistry ◽

10.1002/jcc.540050614 ◽

1984 ◽

Vol 5 (6) ◽

pp. 598-605 ◽

Author(s):

Jimmy W. Viers ◽

John C. Schug ◽

Michael D. Stovall ◽

Jeffrey I. Seeman

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Pathways ◽

Reaction Potential ◽

Energy Surfaces

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Potential energy surfaces and reaction pathways for light-mediated self-organization of metal nanoparticle clusters

Nature Communications ◽

10.1038/ncomms4751 ◽

2014 ◽

Vol 5 (1) ◽

Author(s):

Zijie Yan ◽

Stephen K. Gray ◽

Norbert F. Scherer

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Metal Nanoparticle ◽

Reaction Pathways ◽

Self Organization ◽

Nanoparticle Clusters ◽

Energy Surfaces

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A Theoretical Study of the S + C3H Reaction: Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp011532k ◽

2001 ◽

Vol 105 (45) ◽

pp. 10384-10392 ◽

Author(s):

J. R. Flores ◽

F. J. Gómez

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

Reaction Potential ◽

Energy Surfaces

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Computing Reaction Pathways on Molecular Potential Energy Surfaces

Reviews in Computational Chemistry ◽

10.1002/9780470125816.ch2 ◽

2007 ◽

pp. 35-65 ◽

Author(s):

Michael L. Mckee ◽

Michael Page

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Pathways ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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Reaction dynamics of Mg(3s3p 1P1) with CH4: Elucidation of reaction pathways for the MgH product by the measurement of temperature dependence and the calculation of ab initio potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.470794 ◽

1996 ◽

Vol 104 (4) ◽

pp. 1370-1379 ◽

Author(s):

Dean‐Kuo Liu ◽

Yaw‐Ren Ou ◽

King‐Chuen Lin

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Temperature Dependence ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Reaction Pathways ◽

Energy Surfaces

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Directed graphs of structurally stable potential energy surfaces representing a-priori reaction pathways

Theoretica Chimica Acta ◽

10.1007/bf00551331 ◽

1984 ◽

Vol 65 (3) ◽

pp. 179-190 ◽

Author(s):

Ariel Fernandez ◽

Oktay Sinanoglu

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Directed Graphs ◽

A Priori ◽

Reaction Pathways ◽

Energy Surfaces ◽

Structurally Stable

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Locating all transition states and studying the reaction pathways of potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.478850 ◽

1999 ◽

Vol 110 (18) ◽

pp. 9259-9295 ◽

Author(s):

K. M. Westerberg ◽

C. A. Floudas

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Transition States ◽

Reaction Pathways ◽

Energy Surfaces

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Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

The Journal of Chemical Physics ◽

10.1063/1.4883916 ◽

2014 ◽

Vol 140 (24) ◽

pp. 244310 ◽

Author(s):

Miho Isegawa ◽

Fengyi Liu ◽

Satoshi Maeda ◽

Keiji Morokuma

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Reaction Pathways ◽

Energy Surfaces

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Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces

Theory and Applications of Computational Chemistry ◽

10.1016/b978-044451719-7/50053-6 ◽

2005 ◽

pp. 195-249 ◽

Author(s):

Hrant P. Hratchian ◽

H. Bernhard Schlegel

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Transition States ◽

Reaction Pathways ◽

Energy Surfaces

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Ab initio calculation for potential energy surfaces relevant to the microscopic reaction pathways for Mg(3s3p1P1)+H2→MgH(2Σ+)+H

The Journal of Chemical Physics ◽

10.1063/1.475519 ◽

1998 ◽

Vol 108 (4) ◽

pp. 1475-1484 ◽

Author(s):

Yaw-Ren Ou ◽

Dean-Kuo Liu ◽

King-Chuen Lin

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ab Initio Calculation ◽

Potential Energy Surfaces ◽

Reaction Pathways ◽

Microscopic Reaction ◽

Energy Surfaces

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A Theoretical Study of the S + C2H Reaction: Potential Energy Surfaces and Dynamics

The Journal of Physical Chemistry A ◽

10.1021/jp004169a ◽

2001 ◽

Vol 105 (19) ◽

pp. 4716-4725 ◽

Author(s):

J. R. Flores ◽

C. M. Estévez ◽

L. Carballeira ◽

I. Pérez Juste

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

Reaction Potential ◽

Energy Surfaces

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