Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor–acceptor interactions

Eric D. Glendening; Andrew Streitwieser

doi:10.1063/1.466432

Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor–acceptor interactions

The Journal of Chemical Physics ◽

10.1063/1.466432 ◽

1994 ◽

Vol 100 (4) ◽

pp. 2900-2909 ◽

Cited By ~ 266

Author(s):

Eric D. Glendening ◽

Andrew Streitwieser

Keyword(s):

Hydrogen Bonding ◽

Molecular Interactions ◽

Decomposition Analysis ◽

Energy Partitioning ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Natural Energy ◽

Weak Hydrogen Bonding ◽

Donor Acceptor ◽

Partitioning Procedure

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Natural Energy Decomposition Analysis: Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp058209s ◽

2005 ◽

Vol 109 (51) ◽

pp. 11936-11940 ◽

Cited By ~ 175

Author(s):

Eric D. Glendening

Keyword(s):

Density Functional ◽

Water Clusters ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Cooperative Effects ◽

Density Functional Methods ◽

Functional Methods ◽

Natural Energy

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Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

Physical Chemistry Chemical Physics ◽

10.1039/c2cp42522j ◽

2012 ◽

Vol 14 (44) ◽

pp. 15328 ◽

Cited By ~ 52

Author(s):

Erika A. Cobar ◽

Paul R. Horn ◽

Robert G. Bergman ◽

Martin Head-Gordon

Keyword(s):

Hydrogen Bonding ◽

Molecular Orbital ◽

Water Clusters ◽

Decomposition Analysis ◽

Orbital Energy ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Small Water ◽

Molecular Orbital Energy ◽

Hydrogen Bonding Networks

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Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV)

Journal of Molecular Modeling ◽

10.1007/s00894-010-0740-6 ◽

2010 ◽

Vol 16 (11) ◽

pp. 1789-1795 ◽

Cited By ~ 19

Author(s):

Mariusz P. Mitoraj ◽

Rafał Kurczab ◽

Marek Boczar ◽

Artur Michalak

Keyword(s):

Hydrogen Bonding ◽

Oxalic Acid ◽

Transition State ◽

State Energy ◽

Decomposition Analysis ◽

Theoretical Description ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Natural Orbitals ◽

Transition State Energy

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A Comparison of Donor-acceptor Interactions in Borane Complexes of Divalent Tetrylenes(II) and Divalent Tetrylones(0) using Energy Decomposition Analysis Method with Natural Orbital for Chemical Valence Theory

Smart Science ◽

10.1080/23080477.2016.1168634 ◽

2016 ◽

Vol 4 (1) ◽

pp. 28-37

Author(s):

Thi Ai Nhung Nguyen ◽

Thi Phuong Loan Huynh ◽

Thi Hoa Le ◽

Van Tat Pham ◽

Tan Hiep Dang

Keyword(s):

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Analysis Method ◽

Natural Orbital ◽

Energy Decomposition ◽

Donor Acceptor ◽

Valence Theory

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Natural Energy Decomposition Analysis: Explicit Evaluation of Electrostatic and Polarization Effects with Application to Aqueous Clusters of Alkali Metal Cations and Neutrals

Journal of the American Chemical Society ◽

10.1021/ja951834y ◽

1996 ◽

Vol 118 (10) ◽

pp. 2473-2482 ◽

Cited By ~ 127

Author(s):

Eric D. Glendening

Keyword(s):

Alkali Metal ◽

Decomposition Analysis ◽

Metal Cations ◽

Energy Decomposition Analysis ◽

Alkali Metal Cations ◽

Energy Decomposition ◽

Polarization Effects ◽

Explicit Evaluation ◽

Natural Energy

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Natural Energy Decomposition Analysis: The Linear Response Electrical Self Energy

The Journal of Physical Chemistry ◽

10.1021/jp9612994 ◽

1996 ◽

Vol 100 (43) ◽

pp. 17152-17156 ◽

Cited By ~ 92

Author(s):

Gregory K. Schenter ◽

Eric D. Glendening

Keyword(s):

Linear Response ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Self Energy ◽

Natural Energy

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Investigating isomeric hydrogen-bonded dimers with natural energy decomposition analysis

10.1021/scimeetings.1c00300 ◽

2021 ◽

Author(s):

Mohamed Ayoub

Keyword(s):

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Natural Energy ◽

Hydrogen Bonded

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Molecular orbital studies of electron donor-acceptor complexes. 4. Energy decomposition analysis of halo-complexes: ammonia-fluorine, -chlorine, -chlorine fluoride, methanamine-chlorine fluoride, formaldehyde-fluorine, hydrogen fluoride-chlorine fluoride, and fluorine-fluorine

Journal of the American Chemical Society ◽

10.1021/ja00444a004 ◽

1977 ◽

Vol 99 (2) ◽

pp. 330-343 ◽

Cited By ~ 79

Author(s):

Hideaki Umeyama ◽

Keiji Morokuma ◽

Shinichi Yamabe

Keyword(s):

Molecular Orbital ◽

Hydrogen Fluoride ◽

Electron Donor ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Donor Acceptor

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Theoretical exploitation of donor-acceptor ability in low-valent group-14 elements complexes [E(PPh3 )2 → SiH2 ]2+ (E = C to Pb) using energy decomposition analysis

Vietnam Journal of Chemistry ◽

10.1002/vjch.201900078 ◽

2019 ◽

Vol 57 (4) ◽

pp. 418-424

Author(s):

Huynh Thi Phuong Loan ◽

Hoang Van Duc ◽

Duong Tuan Quang ◽

Vo Thanh Cong ◽

Pham Van Tat ◽

...

Keyword(s):

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Group 14 ◽

Group 14 Elements ◽

Donor Acceptor ◽

Low Valent

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Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02802-4 ◽

2021 ◽

Vol 140 (9) ◽

Author(s):

Moncef Khireche ◽

Bachir Zouchoune ◽

Azedine Ferhati ◽

Hacene Nemdili ◽

Mohamed Amine Zerizer

Keyword(s):

Transition Metals ◽

Chemical Bonding ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Sandwich Complexes ◽

Complexes Of Transition Metals ◽

Donor Acceptor

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