The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer

2021 ◽  
Vol 140 (3) ◽  
Author(s):  
Miquel Solà ◽  
Miquel Duran ◽  
Jordi Poater
Keyword(s):  
Transition State ◽  
State Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Transition State Energy ◽  
Energy Components

scholarly journals Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

2021 ◽  
Author(s):  
Jordi Poater ◽  
Diego M Andrada ◽  
Miquel Solà ◽  
Cina Foroutan-Nejad
Keyword(s):  
Shell Model ◽  
Decomposition Analysis ◽  
Closed Shell ◽  
Path Dependency ◽  
Model Systems ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Analysis Scheme ◽  
Energy Components

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry...

Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?

2020 ◽  
Vol 22 (39) ◽  
pp. 22459-22464 ◽  
Author(s):  
Diego M. Andrada ◽  
Cina Foroutan-Nejad
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Energy Components

EDA energy components are path functions. Is there any preferred path for EDA?

scholarly journals Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

2021 ◽  
Author(s):  
Jordi Poater ◽  
Diego M. Andrada ◽  
Miquel Sola ◽  
Cina Foroutan-Nejad
Keyword(s):  
Point Group ◽  
Decomposition Analysis ◽  
Path Dependency ◽  
Model Systems ◽  
Energy Decomposition Analysis ◽  
Grey Zone ◽  
Energy Decomposition ◽  
Symmetry Point Group ◽  
Analysis Scheme ◽  
Energy Components

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry point group. For each system, we computed EDA components from nine different pathways and numerically showed that the relative magnitudes of the components differ substantially from one path to the other. Not surprisingly, yet unfortunately, the most significant variations in the relative magnitudes of the EDA components appear in the case of species with bonds within the grey zone of covalency and ionicity. We further discussed that the role of anions and their effect on arbitrary Pauli repulsion energy components affects the nature of bonding defined by EDA. The outcome variation by the selected partitioning scheme of EDA might bring arbitrariness when a careful comparison is overlooked.

scholarly journals Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules

2015 ◽  
Vol 11 ◽  
pp. 2727-2736 ◽  
Author(s):  
Diego M Andrada ◽  
Nicole Holzmann ◽  
Thomas Hamadi ◽  
Gernot Frenking
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Heterocyclic Carbenes ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Direct Estimate ◽  
Functional Theory ◽  
Bonding Analysis

Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposition analysis. The investigated molecules include N-heterocyclic carbenes (NHCs), the cyclic alkyl(amino)carbene (cAAC), mesoionic carbenes and ylide-stabilized carbenes. The bonding analysis suggests that the carbene centre in cAAC and in diamidocarbene have the weakest X→p(π) π-donation while mesoionic carbenes possess the strongest π-donation.

Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis

2021 ◽  
Vol 23 (36) ◽  
pp. 20533-20540
Author(s):  
Gustavo Cárdenas ◽  
Álvaro Pérez-Barcia ◽  
Marcos Mandado ◽  
Juan J. Nogueira
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Membrane Interactions

The interactions that control the permeation of cisplatin through a DOPC bilayer are unveiled by a QM/MM EDA scheme.

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