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Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1099-128x(199609)10:5/6<631::aid-cem451>3.0.co;2-zopenalex-snapshot
Estimation of Hammett sigma constants from calculated atomic charges using partial least squares regression
inferredcites →https://doi.org/10.1002/(sici)1099-1395(199906)12:6<447::aid-poc143>3.0.co;2-7openalex-snapshot
Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids
inferredcites →https://doi.org/10.1002/9780470171950.ch4openalex-snapshot
Electronic Substituent Effects in Molecular Spectroscopy
inferredcites →https://doi.org/10.1002/jcc.540060511openalex-snapshot
An MNDO treatment of sigma values
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Correlation analysis of substituent effects on the acidity of benzoic acids by the AM1 method
inferredcites →https://doi.org/10.1002/poc.610081002openalex-snapshot
Substitutent effects in monosubstituted benzenes: Semi‐empirical SCF studies of the Hammett constants
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Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
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Mathematical foundations of quantum mechanics
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Correlation Analysis of Chemical Data
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Une étude théorique des pKa de quelques imidazolidines apparentées à la clonidine
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Using theoretical descriptions in quantitative structure activity relationships: Application to partition properties of alkyl (1-phenylsulfonyl)cycloalkane-carboxylates
inferredcites →https://doi.org/10.1016/s0166-1280(00)00363-8openalex-snapshot
Quantum mechanical origin of QSAR: theory and applications
inferredcites →https://doi.org/10.1016/s0166-1280(98)00155-9openalex-snapshot
A general survey of molecular quantum similarity
inferredcites →https://doi.org/10.1021/ci990222kopenalex-snapshot
QSAR Treatment of Electronic Substituent Effects Using Frontier Orbital Theory and Topological Parameters
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferredcites →https://doi.org/10.1021/ja01025a072openalex-snapshot
Stereochemistry of decacoordination. The molecular structure of bis(bipyridyl)lanthanum nitrate
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The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives
inferredcites →https://doi.org/10.1023/a:1008059505361openalex-snapshot
Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
inferredcites →https://doi.org/10.1023/a:1019160922535openalex-snapshot
Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities
inferredcites →https://doi.org/10.1023/a:1019186806180openalex-snapshot
Electron pairing and chemical bonds. Chemical structure, valences and structural similarities from the analysis of the Fermi holes
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515. A simple molecular-orbital treatment of the Hammett ρσ-equation : inductive constants of the common substituents
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A Convenient Synthesis of 2-Pyrazolines and Pyrazoles from Aldehyde Hydrazones and Ethyl Propiolate
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Substituent electronic descriptors for fast QSAR/QSPR
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Notes on quantitative structure‐properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor
inferred← citeshttps://doi.org/10.1002/jcc.21510openalex-snapshot
Commentaries on quantum similarity (1): Density gradient quantum similarity
inferred← citeshttps://doi.org/10.1002/qua.21703openalex-snapshot
A new insight on the quantum quantitative structure‐properties relationships
inferred← citeshttps://doi.org/10.1002/wcms.1223openalex-snapshot
Communications on quantum similarity (4): collective distances computed by means of similarity matrices, as generators of intrinsic ordering among quantum multimolecular polyhedra
inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_440openalex-snapshot
Quantum Similarity and Quantum Quantitative Structure-Properties Relationships (QQSPR)
inferred← citeshttps://doi.org/10.1007/s10910-011-9938-9openalex-snapshot
Molecular fragment shape variation index for functional groups and the holographic properties of electron density
inferred← citeshttps://doi.org/10.1007/s10910-011-9939-8openalex-snapshot
Fragment shape variation index for periodicity deficiency and gradual changes of internal coordinates along linear polymers
inferred← citeshttps://doi.org/10.1007/s10910-012-0069-8openalex-snapshot
Topological model to quantify the global reactivity indexes as local in Diels–Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00143-7openalex-snapshot
In Silico Prediction of Ionization
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02610-xopenalex-snapshot
In Silico Prediction of Ionization
inferred← citeshttps://doi.org/10.1016/b978-0-32-390257-1.00025-5openalex-snapshot
Quantum similarity description of a unique classical and quantum QSPR algorithm in molecular spaces: the connection with Boolean hypercubes, algorithmic intelligence, and Gödel's incompleteness theorems
inferred← citeshttps://doi.org/10.1016/j.ejmech.2006.03.004openalex-snapshot
QSAR models based on quantum topological molecular similarity
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.09.003openalex-snapshot
H-bond and dipole–dipole interactions between water and COO functional group in methyl benzoate derivatives: Substituent and heteroatom effects
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.02.074openalex-snapshot
Towards a physical interpretation of substituent effect: Quantum chemical interpretation of Hammett substituent constants
inferred← citeshttps://doi.org/10.1016/s0065-3276(05)49003-6openalex-snapshot
Mathematical Elements of Quantum Electronic Density Functions
inferred← citeshttps://doi.org/10.1021/ci050061mopenalex-snapshot
Molecular Quantum Similarity Measures from Fermi Hole Densities: Modeling Hammett Sigma Constants
inferred← citeshttps://doi.org/10.1021/cr030086popenalex-snapshot
Description of Electron Delocalization via the Analysis of Molecular Fields
inferred← citeshttps://doi.org/10.1021/jo052012eopenalex-snapshot
Correlation between Hammett Substituent Constants and Directly Calculated π-Conjugation Strength
inferred← citeshttps://doi.org/10.1021/jp8010712openalex-snapshot
Quantum-Chemical Foundations of the Topological Substructural Molecular Design
inferred← citeshttps://doi.org/10.1021/jp804100fopenalex-snapshot
Similarity Based on Atomic Electrostatic Potential in Heterocyclic Molecules: Acidity of Tetrazoles
inferred← citeshttps://doi.org/10.1039/b905909aopenalex-snapshot
Substituent effects in mono- and disubstituted 1,3,5,7-cyclooctatetraene derivatives in natural and planar conformations
inferred← citeshttps://doi.org/10.1039/b9nj00333aopenalex-snapshot
Quantification of substituent effects using molecular electrostatic potentials: additive nature and proximity effects
inferred← citeshttps://doi.org/10.1080/10629360701304113openalex-snapshot
About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation
inferred← citeshttps://doi.org/10.17265/2328-2185/2016.01.004openalex-snapshot
Notes on Quantitative Structure-Properties Relationships (QSPR) Part Four: Quantum Multimolecular Polyhedra, Collective Vectors, Quantum Similarity, and Quantum QSPR Fundamental Equation
inferred← citeshttps://doi.org/10.2174/156802610790232242openalex-snapshot
Quantum Mechanical Methods for Drug Design
inferred← citeshttps://doi.org/10.3390/molecules201018107openalex-snapshot
A Quantum-Based Similarity Method in Virtual Screening
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Molecular Spaces Quantum Quantitative Structure-Properties Relations (QQSPR)
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