Potential-energy surfaces for chemical reactions. Dimerization of CH2 and SiH2, the S N2 reaction in gas-phase clusters and CH activation in transition-metal complexes

Faraday Symposia of the Chemical Society ◽

10.1039/fs9841900049 ◽

1984 ◽

Vol 19 ◽

pp. 49 ◽

Cited By ~ 12

Author(s):

Keiji Morokuma ◽

Katsuhisa Ohta ◽

Nobuaki Koga ◽

Shigeru Obara ◽

Ernest R. Davidson

Keyword(s):

Transition Metal ◽

Potential Energy ◽

Metal Complexes ◽

Gas Phase ◽

Transition Metal Complexes ◽

Chemical Reactions ◽

Potential Energy Surfaces ◽

Ch Activation ◽

Gas Phase Clusters ◽

Energy Surfaces

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An Anderson impurity model for efficient sampling of adiabatic potential energy surfaces of transition metal complexes

The Journal of Chemical Physics ◽

10.1063/1.1795152 ◽

2004 ◽

Vol 121 (17) ◽

pp. 8221 ◽

Cited By ~ 5

Author(s):

M. X. LaBute ◽

R. G. Endres ◽

D. L. Cox

Keyword(s):

Transition Metal ◽

Potential Energy ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Potential Energy Surfaces ◽

Adiabatic Potential ◽

Impurity Model ◽

Efficient Sampling ◽

Anderson Impurity Model ◽

Energy Surfaces

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VTST/MT studies of the catalytic mechanism of C–H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)–O cores based on DFT potential energy surfaces

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-017-1441-8 ◽

2017 ◽

Vol 22 (2-3) ◽

pp. 321-338 ◽

Cited By ~ 3

Author(s):

Yongho Kim ◽

Binh Khanh Mai ◽

Sumin Park

Keyword(s):

Transition Metal ◽

Potential Energy ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Potential Energy Surfaces ◽

Catalytic Mechanism ◽

Energy Surfaces

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Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes

International Journal of Quantum Chemistry ◽

10.1002/qua.10211 ◽

2002 ◽

Vol 88 (5) ◽

pp. 588-605 ◽

Cited By ~ 10

Author(s):

M. B. Darhovskii ◽

M. G. Razumov ◽

I. V. Pletnev ◽

A. L. Tchougréeff

Keyword(s):

Transition Metal ◽

Potential Energy ◽

Metal Complexes ◽

Molecular Mechanics ◽

Crystal Field ◽

Transition Metal Complexes ◽

Potential Energy Surfaces ◽

Field Method ◽

Energy Surfaces

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Potential Energy Surfaces of Transition-Metal-Catalyzed Chemical Reactions

Advances in Chemical Physics ◽

10.1002/9780470141540.ch2 ◽

2007 ◽

pp. 61-128 ◽

Cited By ~ 12

Author(s):

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Transition Metal ◽

Potential Energy ◽

Chemical Reactions ◽

Potential Energy Surfaces ◽

Transition Metal Catalyzed ◽

Metal Catalyzed ◽

Energy Surfaces

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A computational study of the gas-phase pyruvic acid decomposition: Potential energy surfaces, temporal dependence, and rates

AIP Advances ◽

10.1063/5.0036649 ◽

2021 ◽

Vol 11 (1) ◽

pp. 015243

Author(s):

Michael Dave P. Barquilla ◽

Maricris L. Mayes

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Pyruvic Acid ◽

Potential Energy Surfaces ◽

Computational Study ◽

Acid Decomposition ◽

Temporal Dependence ◽

Energy Surfaces ◽

Decomposition Potential

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Semiempirical valence bond potential energy surfaces for simple chemical reactions:1A′ states of H2O and H2F+

Molecular Physics ◽

10.1080/00268978100103271 ◽

1981 ◽

Vol 44 (6) ◽

pp. 1399-1417 ◽

Cited By ~ 4

Author(s):

A.A. Zembekov

Keyword(s):

Potential Energy ◽

Chemical Reactions ◽

Potential Energy Surfaces ◽

Valence Bond ◽

Simple Chemical ◽

Energy Surfaces

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General properties of multidimensional potential energy surfaces of chemical reactions

Journal of Structural Chemistry ◽

10.1007/bf00744636 ◽

1971 ◽

Vol 12 (3) ◽

pp. 465-468

Author(s):

I. V. Krivoshei ◽

L. A. Sleta

Keyword(s):

Potential Energy ◽

Chemical Reactions ◽

Potential Energy Surfaces ◽

General Properties ◽

Energy Surfaces

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Computed Potential Energy Surfaces for Chemical Reactions

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules ◽

10.1007/978-94-009-0945-8_5 ◽

1989 ◽

pp. 73-83

Author(s):

Stephen P. Walch ◽

Celeste McMichael Rohlfing

Keyword(s):

Potential Energy ◽

Chemical Reactions ◽

Potential Energy Surfaces ◽

Energy Surfaces

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ChemInform Abstract: Doubly Charged Transition-Metal Complexes in the Gas Phase.

ChemInform ◽

10.1002/chin.200218231 ◽

2010 ◽

Vol 33 (18) ◽

pp. no-no

Author(s):

Anthony J. Stace

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Gas Phase ◽

Transition Metal Complexes ◽

Doubly Charged

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Spectroscopy of the Potential Energy Surfaces for CH and CO Bond Activation by Transition Metal and Metal Oxide Cations

Advances in Chemical Physics ◽

10.1002/9780470259474.ch6 ◽

2008 ◽

pp. 331-373 ◽

Cited By ~ 13

Author(s):

R. B. Metz

Keyword(s):

Transition Metal ◽

Potential Energy ◽

Metal Oxide ◽

Potential Energy Surfaces ◽

Bond Activation ◽

Energy Surfaces

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