Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00901
Abstract: Energy decomposition analysis (EDA) is a useful tool for obtaining chemically meaningful insights into molecular interactions. The extended transition-state method with natural orbitals for chemical valence (ETS-NOCV) and the absolutely localized molecular orbital-based method with… read more here.
Keywords: ets nocv; decomposition analysis; almo covp; energy decomposition ... See more keywords
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00034
Abstract: Interaction energies computed with density functional theory can be divided into physically meaningful components by symmetry-adapted perturbation theory (DFT-SAPT) or the canonical energy decomposition analysis (EDA). In this work, the decomposition results obtained by these… read more here.
Keywords: energy decomposition; dft sapt; sapt canonical; noncovalent interactions ... See more keywords
Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00537
Abstract: We present an improved energy decomposition analysis (EDA) scheme for understanding intermolecular interactions in delocalized excited states, especially in excimers. In the EDA procedure, excited states are treated with linear response theory such as configuration… read more here.
Keywords: energy decomposition; energy; theory; decomposition analysis ... See more keywords
Energy decomposition of intermolecular interactions in energetic co-crystals
Sign Up to like & getrecommendations! Published in 2017 at "CrystEngComm"
DOI: 10.1039/c6ce02373h
Abstract: Energetic co-crystals (ECCs) are now thriving and becoming alternatives to energetic materials. Thereby, it is important to understand the intermolecular interactions present in ECCs to obtain knowledge about ECC engineering. However, the physical sources of… read more here.
Keywords: interaction; energy decomposition; energetic crystals; intermolecular interactions ... See more keywords
Bonding properties of a superatom system with high-Z elements: insights from energy decomposition analysis
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DOI: 10.1039/d0ra01644f
Abstract: Superatoms with high-Z elements have novel physicochemical properties, and a comprehensive and thorough view of their bonding properties plays a crucial role in the design of superatoms. Now, energy decomposition analysis shows increasingly prominent performance… read more here.
Keywords: high elements; bonding properties; energy decomposition; energy ... See more keywords
Understanding the reactivity of frustrated Lewis pairs with the help of the activation strain model-energy decomposition analysis method.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d2cc00233g
Abstract: This Feature article presents recent representative applications of the combination of the Activation Strain Model of reactivity and the Energy Decomposition Analysis methods to understand the reactivity of Frustrated Lewis Pairs (FLPs). This approach has… read more here.
Keywords: activation strain; energy decomposition; strain model; reactivity ... See more keywords
A Smart Home Energy Management System Utilizing Neurocomputing-Based Time-Series Load Modeling and Forecasting Facilitated by Energy Decomposition for Smart Home Automation
Sign Up to like & getrecommendations! Published in 2022 at "IEEE Access"
DOI: 10.1109/access.2022.3219068
Abstract: The key advantage of using power-utility-owned smart meters is the ability to transmit electrical energy consumption data to power utilities’ remote data centers for various purposes, such as billing. Several useful consumer-centric use cases can… read more here.
Keywords: home automation; energy decomposition; energy; smart home ... See more keywords
Identification of Relatively Weak Areas of Planar Structures Based on Modal Strain Energy Decomposition Method
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DOI: 10.3390/ma15186391
Abstract: Identifying relatively weak areas is of great significance for improving the seismic reliability of structures. In this paper, a modal strain energy decomposition method is proposed, which can realize the decoupling of the comprehensive modal… read more here.
Keywords: modal strain; relatively weak; strain energy; energy decomposition ... See more keywords
Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis Perspective
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26216653
Abstract: The reactivity and bonding of an ethinyl-functionalized cyclooctyne on Si(001) is studied by means of density functional theory. This system is promising for the organic functionalization of semiconductors. Singly bonded adsorption structures are obtained by… read more here.
Keywords: energy decomposition; decomposition analysis; reactivity; functionalized cyclooctyne ... See more keywords