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Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory
57/57 checkable references clean · checked 2026-08-02
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
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The 57 checked references that resolve
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Information-Theoretic Approach in Density Functional Reactivity Theory
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Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane and<i>n</i>-Butane
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Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle
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Steric, Quantum, and Electrostatic Effects on S<sub>N</sub>2 Reaction Barriers in Gas Phase
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Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane
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Origin of the <em>cis</em>-Effect: a Density Functional Theory Study of Doubly Substituted Ethylenes
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DFT-steric-based energy decomposition analysis of intermolecular interactions
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Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory
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Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity
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Hirshfeld Charge as a Quantitative Measure of Electrophilicity and Nucleophilicity: Nitrogen-Containing Systems
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Where does the electron go? The nature of <i>ortho</i>/<i>para</i> and <i>meta</i> group directing in electrophilic aromatic substitution
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Quantifying Reactivity for Electrophilic Aromatic Substitution Reactions with Hirshfeld Charge
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Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions
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Scaling properties of information-theoretic quantities in density functional reactivity theory
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On the relationship between densities of Shannon entropy and Fisher information for atoms and molecules
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Exact properties of the Pauli potential for the square root of the electron density and the kinetic energy functional
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Some tests of an approximate density functional for the ground-state kinetic energy of a fermion system
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Functional derivative of noninteracting kinetic energy density functional
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Information Theory Thermodynamics of Molecules and Their Hirshfeld Fragments
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no DOI — not checkedParr RG, Yang WT (1989) Density functional theory for atoms and molecules. Oxford University Press, New York
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no DOI — not checkedRong CY, Lu T, Chattaraj PK, Liu SB (2014) On the relationship among Ghosh–Berkowitz–Parr entropy, Shannon entropy and Fisher information. Indian J Chem Sect A 53:970–977
no DOI — not checkedLiu SB, Rong CY, Wu ZM, Lu T (2015) Rényi entropy, Tsallis entropy and Onicescu information energy in density functional reactivity theory. Acta Phys-Chim Sin 11:2057–2063
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