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The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00256openalex-snapshot
Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO–HOMO Inversion
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00188openalex-snapshot
Extending Conceptual DFT to Fourth Order: From Quartic Curvature to Third-Order Fukui Response
inferred← citeshttps://doi.org/10.1021/acs.joc.9b03121openalex-snapshot
Diastereoselective Synthesis of Steroid–[60]Fullerene Hybrids and Theoretical Underpinning
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01448openalex-snapshot
Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3-Butadiene?
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c02099openalex-snapshot
Quantifications and Applications of Relative Fisher Information in Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c07997openalex-snapshot
Some Recent Advances in Density-Based Reactivity Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b08227openalex-snapshot
MRMP2, CCSD(T), and DFT Calculations of the Isomerization Barriers for the Disrotatory and Conrotatory Isomerizations of 3-Aza-3-ium-dihydrobenzvalene, 3,4-Diaza-3-ium-dihydrobenzvalene, and 3,4-Diaza-diium-dihydrobenzvalene
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b09819openalex-snapshot
Insights into the Mechanism of Ground and Excited State Double Proton Transfer Reaction in Formic Acid Dimer
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b07516openalex-snapshot
Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b08957openalex-snapshot
Catalytic Mechanism of H2 Activation by a Carbenoid Aluminum Complex
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b00278openalex-snapshot
Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation than Its 14 Group Analogues?
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03165openalex-snapshot
Development and Applications of the Density-Based Theory of Chemical Reactivity
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b01093openalex-snapshot
Game of Frontier Orbitals: A View on the Rational Design of Novel Charge-Transfer Materials
inferred← citeshttps://doi.org/10.1021/acsanm.6c00873openalex-snapshot
Heteropolyaromatic Pyrene-Based Covalent Organic Framework via a Khan–Scholl Cascade for Fast, Metal-Free Acetaminophen Sensing on Screen-Printed Carbon Electrodes
inferred← citeshttps://doi.org/10.1021/acscatal.6c00841openalex-snapshot
The Origin of High Overpotentials: Catalyst Reconstruction into High-Energy State Governs Organic Electrooxidation
inferred← citeshttps://doi.org/10.1021/acsomega.1c01274openalex-snapshot
Anticorrosion Effect of Ethoxylate Sulfanilamide Compounds on Carbon Steel in 1 M Hydrochloric Acid: Electrochemical and Theoretical Studies
inferred← citeshttps://doi.org/10.1021/acsomega.4c03208openalex-snapshot
Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Approach of a New Pyrazolo[3,4‑ g ]isoquinoline Derivative as Potent against Leucine-Rich Repeat Kinase 2 (LRRK2)
inferred← citeshttps://doi.org/10.1021/acsomega.9b02678openalex-snapshot
Synthesis of Macromolecular Aromatic Epoxy Resins as Anticorrosive Materials: Computational Modeling Reinforced Experimental Studies
inferred← citeshttps://doi.org/10.1021/acsphyschemau.3c00067openalex-snapshot
Harvesting Chemical Understanding with Machine Learning and Quantum Computers
inferred← citeshttps://doi.org/10.1021/acsphyschemau.6c00002openalex-snapshot
Soft Computing Approaches toward Density-Based Analysis of Many-Electron Systems
inferred← citeshttps://doi.org/10.1021/ct300861ropenalex-snapshot
Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms
inferred← citeshttps://doi.org/10.1021/jacs.3c13155openalex-snapshot
Trivalent Nickel-Catalyzing Electroconversion of Alcohols to Carboxylic Acids
inferred← citeshttps://doi.org/10.1021/jacs.6b04232openalex-snapshot
Singlet (Phosphino)phosphinidenes are Electrophilic
inferred← citeshttps://doi.org/10.1021/jacs.7b09264openalex-snapshot
Photochemically Switching Diamidocarbene Spin States Leads to Reversible Büchner Ring Expansions
inferred← citeshttps://doi.org/10.1021/jo301731vopenalex-snapshot
Beyond Frontier Molecular Orbital Theory: A Systematic Electron Transfer Model (ETM) for Polar Bimolecular Organic Reactions
inferred← citeshttps://doi.org/10.1021/jo4003823openalex-snapshot
Conformational Control in [22]- and [24]Pentaphyrins(1.1.1.1.1) by Meso Substituents and their N-Fusion Reaction
inferred← citeshttps://doi.org/10.1021/jp400241qopenalex-snapshot
Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity
inferred← citeshttps://doi.org/10.1021/jp402808kopenalex-snapshot
Explaining Some Anomalies in Catalytic Activity Values in Some Zirconocene Methyl Cations: Local Hyper-Softness
inferred← citeshttps://doi.org/10.1038/s41467-023-43649-6openalex-snapshot
Nonredox trivalent nickel catalyzing nucleophilic electrooxidation of organics
inferred← citeshttps://doi.org/10.1039/c2cp23372jopenalex-snapshot
The linear response kernel of conceptual DFT as a measure of aromaticity
inferred← citeshttps://doi.org/10.1039/c2cp43612dopenalex-snapshot
σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel
inferred← citeshttps://doi.org/10.1039/c3cp50736jopenalex-snapshot
Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
inferred← citeshttps://doi.org/10.1039/c3cp51134kopenalex-snapshot
How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies
inferred← citeshttps://doi.org/10.1039/c3cp51169copenalex-snapshot
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails
inferred← citeshttps://doi.org/10.1039/c4cp00346bopenalex-snapshot
Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions
inferred← citeshttps://doi.org/10.1039/c4cp03167aopenalex-snapshot
Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors
inferred← citeshttps://doi.org/10.1039/c4cp05454gopenalex-snapshot
Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory
inferred← citeshttps://doi.org/10.1039/c4ob00555dopenalex-snapshot
Electrophilicity and nucleophilicity of commonly used aldehydes
inferred← citeshttps://doi.org/10.1039/c5cp02647dopenalex-snapshot
Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles
inferred← citeshttps://doi.org/10.1039/c5cp03822gopenalex-snapshot
Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges
inferred← citeshttps://doi.org/10.1039/c5cp04982bopenalex-snapshot
Towards the first theoretical scale of the trans effect in octahedral complexes
inferred← citeshttps://doi.org/10.1039/c6cp04533bopenalex-snapshot
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
inferred← citeshttps://doi.org/10.1039/c7cp02613gopenalex-snapshot
New Fukui, dual and hyper-dual kernels as bond reactivity descriptors
inferred← citeshttps://doi.org/10.1039/c8qo01286eopenalex-snapshot
A computational study of cobalt-catalyzed C–H iodination reactions using a bidentate directing group with molecular iodine
inferred← citeshttps://doi.org/10.1039/c9cp01623fopenalex-snapshot
Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory
inferred← citeshttps://doi.org/10.1039/d0sc07017copenalex-snapshot
Conceptual density functional theory based electronic structure principles
inferred← citeshttps://doi.org/10.1039/d1cp02837eopenalex-snapshot
Implementation of the interacting quantum atom energy decomposition using the CASPT2 method
inferred← citeshttps://doi.org/10.1039/d3cp04907hopenalex-snapshot
Wandering through quantum-mechanochemistry: from concepts to reactivity and switches
inferred← citeshttps://doi.org/10.1039/d4ra05070copenalex-snapshot
Corrosion inhibition performance of benzimidazole derivatives for protection of carbon steel in hydrochloric acid solution
inferred← citeshttps://doi.org/10.1039/d4sc04103hopenalex-snapshot
Biomimetic total synthesis of the reported structure of (+)-selaginedorffone B
inferred← citeshttps://doi.org/10.1039/d5cp04207kopenalex-snapshot
Unraveling unusual torquoselectivity in ring-opening electrocyclic reactions: a DFT perspective
inferred← citeshttps://doi.org/10.1063/1.3701562openalex-snapshot
Analytical evaluation of Fukui functions and real-space linear response function
inferred← citeshttps://doi.org/10.1063/1.4805083openalex-snapshot
Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength
inferred← citeshttps://doi.org/10.1063/1.4807887openalex-snapshot
Local hardness equalization and the principle of maximum hardness
inferred← citeshttps://doi.org/10.1063/1.4967293openalex-snapshot
Introducing new reactivity descriptors: “Bond reactivity indices.” Comparison of the new definitions and atomic reactivity indices
inferred← citeshttps://doi.org/10.1063/1.4999761openalex-snapshot
Thermodynamic responses of electronic systems
inferred← citeshttps://doi.org/10.1063/5.0068694openalex-snapshot
New insights of QTAIM and stress tensor to finding non-competitive/competitive torquoselectivity of cyclobutene
inferred← citeshttps://doi.org/10.1063/5.0142656openalex-snapshot
Analytical approximation to the local softness and hypersoftness and to their applications as reactivity indicators
inferred← citeshttps://doi.org/10.1071/ch17564openalex-snapshot
Beyond the Woodward-Hoffman Rules: What Controls Reactivity in Eliminative Aromatic Ring-Forming Reactions?
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Corrosion inhibition and adsorption behaviour of two novel quinolin-8-ols on carbon steel surface in HCl: synthesis, electrochemical, surface characterisation, and quantum chemical approaches
inferred← citeshttps://doi.org/10.1080/00268976.2015.1059511openalex-snapshot
Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions
inferred← citeshttps://doi.org/10.1080/00268976.2016.1142127openalex-snapshot
Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2
inferred← citeshttps://doi.org/10.1080/00268976.2018.1445875openalex-snapshot
Introducing a new methodology for the calculation of local philicity and multiphilic descriptor: an alternative to the finite difference approximation
inferred← citeshttps://doi.org/10.1080/01932691.2024.2417675openalex-snapshot
Synthesis, characterization and performance of ecofriendly epoxy resin as a highly efficient corrosion inhibition for mild steel in 1m HCl solution
inferred← citeshttps://doi.org/10.1080/07391102.2023.2224899openalex-snapshot
New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies
inferred← citeshttps://doi.org/10.1080/10426507.2014.979988openalex-snapshot
Synthesis of Anti-Cis-Phosphiranes
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Semilocal properties of the Pauli kinetic potential
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Reactivity of low-oxidation state tin compounds: an overview of the benefits of combining DFT Theory and experimental NMR spectroscopy
inferred← citeshttps://doi.org/10.1155/2013/850297openalex-snapshot
Computational Nutraceutics: Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT
inferred← citeshttps://doi.org/10.1155/2014/239845openalex-snapshot
Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors
inferred← citeshttps://doi.org/10.12794/metadc500195openalex-snapshot
Ab Initio and Density Functional Investigation of the Conformer Manifold of Melatonin and a Proposal for a Simple Dft-based Diagnostic for Nondynamical Correlation
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3504519/v1openalex-snapshot
Exploring the Chemical Reactivity andBioactivity of Romidepsin: A CDFT-BasedComputational Peptidology Study
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On the Predictive Power of Chemical Concepts
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Modeling Vitexin and Isovitexin Flavones as Corrosion Inhibitors for Aluminium Metal
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Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents
inferred← citeshttps://doi.org/10.3389/fchem.2022.929464openalex-snapshot
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
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Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations
inferred← citeshttps://doi.org/10.3389/fmats.2022.843522openalex-snapshot
Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.3390/coatings13081405openalex-snapshot
Assessment of New Imidazol Derivatives and Investigation of Their Corrosion-Reducing Characteristics for Carbon Steel in HCl Acid Solution
inferred← citeshttps://doi.org/10.54565/jphcfum.1198578openalex-snapshot
Inhibition of Aluminium Alloy Corrosion by Thiourea and Lithium Ion in 3.5 % NaCl Solution Using Gravimetric, Adsorption and Theoretical Studies.
inferred← citeshttps://doi.org/10.59350/0kzsg-nhr16openalex-snapshot
WATOC2014 Conference report. Concepts for Organizing Chemical Knowledge
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WATOC2014 Conference report. Concepts for Organizing Chemical Knowledge
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