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Chemical Reactivity of Enolate Ions: The Local Hard and Soft Acids and Bases Principle Viewpoint
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Five and nine membered (heteronines) heterocyclic molecules. Theoretical approach
inferred← citeshttps://doi.org/10.1016/s0040-4020(03)00547-7openalex-snapshot
A DFT study on the 1,3-dipolar cycloaddition reactions of C-(methoxycarbonyl)-N-methyl nitrone with methyl acrylate and vinyl acetate
inferred← citeshttps://doi.org/10.1016/s0079-6816(01)00060-0openalex-snapshot
Surface modification of III–V semiconductors: chemical processes and electronic properties
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00642-4openalex-snapshot
Nucleophilic reactivity of the nitroso group. Fukui function DFT calculations for nitrosobenzene and 2-methyl-2-nitrosopropane
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00287-7openalex-snapshot
DFT study of the local molecular properties for the electrophilic substitution in 2 substituted benzenes
inferred← citeshttps://doi.org/10.1016/s0166-1280(03)00546-3openalex-snapshot
Post Hartree–Fock and density functional theory studies on tautomerism of 6-thioxanthine in gas phase and in solution
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)00172-3openalex-snapshot
Ab initio calculations of hardness and chemical potential of open shell systems using SCF, MP2 and MP4 methods
inferred← citeshttps://doi.org/10.1016/s0927-7757(01)01145-1openalex-snapshot
DFT and local reactivity descriptor studies on the nitrogen sorption selectivity from air by sodium and calcium exchanged zeolite-A
inferred← citeshttps://doi.org/10.1016/s1089-3156(99)00051-3openalex-snapshot
Ab initio study of the reactivity and plausible polymerization process of a labdatriene monomer
inferred← citeshttps://doi.org/10.1016/s1380-7323(96)80103-8openalex-snapshot
Density-Functional Theory Concepts and Techniques for Studying Molecular Charge Distributions and Related Properties
inferred← citeshttps://doi.org/10.1016/s1380-7323(98)80007-1openalex-snapshot
A hardness and softness theory of bond energies and chemical reactivity
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.6b00330openalex-snapshot
Combined Docking and Quantum Chemical Study on CYP-Mediated Metabolism of Estrogens in Man
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.jnatprod.3c00189openalex-snapshot
Reactivity of the Iboga Skeleton: Oxidation Study of Ibogaine and Voacangine
inferred← citeshttps://doi.org/10.1021/acs.joc.0c02039openalex-snapshot
Deep Eutectic Solvent Choline Chloride/p-toluenesulfonic Acid and Water Favor the Enthalpy-Driven Binding of Arylamines to Maleimide in Aza-Michael Addition
inferred← citeshttps://doi.org/10.1021/acs.joc.5b00441openalex-snapshot
Site-Specific Description of the Enhanced Recognition Between Electrogenerated Nitrobenzene Anions and Dihomooxacalix[4]arene Bidentate Ureas
inferred← citeshttps://doi.org/10.1021/acs.joc.6c00346openalex-snapshot
Selective O -Acylation of Ketones with Carboxylic Acids for Enol Esters Synthesis
inferred← citeshttps://doi.org/10.1021/acs.joc.9b00161openalex-snapshot
Iodine(III)-Mediated, Controlled Di- or Monoiodination of Phenols
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c10654openalex-snapshot
Electrophilic Modulation of the Superoxide Anion Radical Scavenging Ability of Copper(II) Complexes with 4-Methyl Imidazole
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06472openalex-snapshot
1,3 Dipolar Cycloaddition of Münchnones: Factors behind the Regioselectivity
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b02908openalex-snapshot
On the Basicity of 8-Phenylsulfanyl Quipazine Derivatives: New Potential Serotonergic Agents
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b01765openalex-snapshot
Global and Local Partitioning of the Charge Transferred in the Parr–Pearson Model
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12001openalex-snapshot
Role of Reaction Conditions in the Global and Local Two Parabolas Charge Transfer Model
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b04948openalex-snapshot
Interaction between Small Gold Clusters and Nucleobases: A Density Functional Reactivity Theory Based Study
inferred← citeshttps://doi.org/10.1021/acs.orglett.6c02013openalex-snapshot
Divergent Rearrangement of Geminal-Substituted Cyclopropane: Access to Pyran and Spirocyclopropane Scaffolds
inferred← citeshttps://doi.org/10.1021/cr078014bopenalex-snapshot
Update 1 of: Electrophilicity Index
inferred← citeshttps://doi.org/10.1021/cr100149popenalex-snapshot
Update 2 of: Electrophilicity Index
inferred← citeshttps://doi.org/10.1021/cr990029popenalex-snapshot
Conceptual Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct600164jopenalex-snapshot
Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator
inferred← citeshttps://doi.org/10.1021/ic000117oopenalex-snapshot
A Density Functional Study of the Reactivity and Stability of Mixed Copper Complexes. Is Hardness the Reason?
inferred← citeshttps://doi.org/10.1021/ie301419qopenalex-snapshot
Chemical and Molecular Descriptors for the Reactivity of Amines with CO 2
inferred← citeshttps://doi.org/10.1021/ja002966gopenalex-snapshot
Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential
inferred← citeshttps://doi.org/10.1021/ja0116977openalex-snapshot
On the Hardness Evaluation in Solvent for Neutral and Charged Systems
inferred← citeshttps://doi.org/10.1021/ja9924039openalex-snapshot
Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited
inferred← citeshttps://doi.org/10.1021/ja993617topenalex-snapshot
Critical Study of Local Reactivity Descriptors for Weak Interactions: Qualitative and Quantitative Analysis of Adsorption of Molecules in the Zeolite Lattice
inferred← citeshttps://doi.org/10.1021/jacs.3c02781openalex-snapshot
Cleavage of an Aromatic C–C Bond in Ferrocene by Insertion of an Iridium Nitrido Nitrogen Atom
inferred← citeshttps://doi.org/10.1021/jacs.9b03890openalex-snapshot
Chromium-Salen Catalyzed Cross-Coupling of Phenols: Mechanism and Origin of the Selectivity
inferred← citeshttps://doi.org/10.1021/jo001393nopenalex-snapshot
Regio- and Stereoselectivity of Captodative Olefins in 1,3-Dipolar Cycloadditions. A DFT/HSAB Theory Rationale for the Observed Regiochemistry of Nitrones
inferred← citeshttps://doi.org/10.1021/jo0613885openalex-snapshot
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals
inferred← citeshttps://doi.org/10.1021/jo802189wopenalex-snapshot
Distortion, Interaction, and Conceptual DFT Perspectives of MO4−Alkene (M = Os, Re, Tc, Mn) Cycloadditions
inferred← citeshttps://doi.org/10.1021/jo990584ropenalex-snapshot
A Hard−Soft Acid−Base and DFT Analysis of Singlet−Triplet Gaps and the Addition of Singlet Carbenes to Alkenes
inferred← citeshttps://doi.org/10.1021/jp0035434openalex-snapshot
Sulfur Adsorption at GaAs: Role of the Adsorbate Solvation and Reactivity in Modification of Semiconductor Surface Electronic Structure
inferred← citeshttps://doi.org/10.1021/jp003786wopenalex-snapshot
Chemical Reactivity and Selectivity: Local HSAB Principle versus Frontier Orbital Theory
inferred← citeshttps://doi.org/10.1021/jp0040087openalex-snapshot
A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept
inferred← citeshttps://doi.org/10.1021/jp010128iopenalex-snapshot
A Novel Theoretical Model for Molecular Recognition of Multiple-Site Interacting Systems Using Density Response Functions
inferred← citeshttps://doi.org/10.1021/jp014039hopenalex-snapshot
Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their Performance as Local Reactivity Descriptors
inferred← citeshttps://doi.org/10.1021/jp014215mopenalex-snapshot
Hardness and Polarizability Profiles for Intramolecular Proton Transfer in Water Dimer Radical Cation
inferred← citeshttps://doi.org/10.1021/jp014499aopenalex-snapshot
Study of Local Hard−Soft Acid−Base Principle to Multiple-Site Interactions
inferred← citeshttps://doi.org/10.1021/jp026062oopenalex-snapshot
A Systematic Study on the Reactivity of Lewis Acid−Base Complexes through the Local Hard−Soft Acid−Base Principle
inferred← citeshttps://doi.org/10.1021/jp027351fopenalex-snapshot
Is the Hydrogen Atomic Charge Representative of the Acidity of Parasubstituted Phenols?
inferred← citeshttps://doi.org/10.1021/jp027819eopenalex-snapshot
Study of Local Hard−Soft Acid−Base Principle: Effects of Basis Set, Electron Correlation, and the Electron Partitioning Method
inferred← citeshttps://doi.org/10.1021/jp034311iopenalex-snapshot
Adsorption of Small Molecules in Zeolites: A Local Hard−Soft Acid−Base Approach
inferred← citeshttps://doi.org/10.1021/jp035159nopenalex-snapshot
The Local HSAB Principle and Bond Dissociation Energy of p-Substituted Phenol
inferred← citeshttps://doi.org/10.1021/jp037674ropenalex-snapshot
Is the Fukui Function a Right Descriptor of Hard−Hard Interactions?
inferred← citeshttps://doi.org/10.1021/jp045924dopenalex-snapshot
Behavior of the Local Reactivity Descriptors during Complexation: A Case Study of BXX‘X‘ ‘NH3(X, X‘, X‘‘= H, F)
inferred← citeshttps://doi.org/10.1021/jp0468556openalex-snapshot
Hard−Soft Acid−Base Interactions of Silylenes and Germylenes
inferred← citeshttps://doi.org/10.1021/jp050773fopenalex-snapshot
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes
inferred← citeshttps://doi.org/10.1021/jp053818lopenalex-snapshot
Intercluster Reactivity of Metalloaromatic and Antiaromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation
inferred← citeshttps://doi.org/10.1021/jp0635314openalex-snapshot
Covalent Interaction and Semiempirical Modeling of Small Molecules
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