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New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO-based methods
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Additive NDDO-based atomic polarizability model
inferredcites →https://doi.org/10.1002/qua.10109openalex-snapshot
The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes
inferredcites →https://doi.org/10.1002/qua.1031openalex-snapshot
Computed electrostatic potentials and average local ionization energies on the molecular surfaces of some tetracyclines
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Recursive Partitioning in the Health Sciences
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Calcul th�orique des polarisabilit�s �lectroniques mol�culaires. Comparaison des diff�rentes m�thodes
inferredcites →https://doi.org/10.1007/s00894-003-0153-xopenalex-snapshot
Local molecular properties and their use in predicting reactivity
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A Detailed Study of VESPA Electrostatic Potential-Derived Atomic Charges
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Statistical analysis of the molecular surface electrostatic potential: an approach to describing noncovalent interactions in condensed phases
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Chemography: The Art of Navigating in Chemical Space
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Pharmacokinetically Based Mapping Device for Chemical Space Navigation
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Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures
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QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferredcites →https://doi.org/10.1021/ic00277a030openalex-snapshot
Absolute electronegativity and hardness: application to inorganic chemistry
inferredcites →https://doi.org/10.1021/j100199a023openalex-snapshot
Investigation of relationships between solute molecule surface electrostatic potentials and solubilities in supercritical fluids
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Spin-coupled description of cyclobutadiene and 2,4-dimethylenecyclobutane-1,3-diyl: antipairs
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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Descriptors, Physical Properties, and Drug-Likeness
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Synthesis and properties of 6-(hydroxymethyl)-9,9,10,10-tetracyanonaphthoquinodimethane
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The size of molecules
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Theoretical models of charge-transfer complexes
inferredcites →https://doi.org/10.1063/1.461539openalex-snapshot
Radial behavior of the average local ionization energies of atoms
inferredcites →https://doi.org/10.1080/00268979200101561openalex-snapshot
Quantitative determination of the total local polarity (charge separation) in molecules
inferredcites →https://doi.org/10.1139/v90-220openalex-snapshot
Average local ionization energies on the molecular surfaces of aromatic systems as guides to chemical reactivity
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The Application of Electronic Computers to Factor Analysis
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On the information content of 2D and 3D descriptors for QSAR
inferredcites →https://doi.org/10.5860/choice.40-0309openalex-snapshot
Factor analysis in chemistry

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Molecular Descriptors for Biological Systems
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Predictive Modeling of Molecular Properties: Can We Go beyond Interpretation?
inferred← citeshttps://doi.org/10.1002/9783527645121.ch10openalex-snapshot
New Types of Descriptors and Models in QSAR/QSPR
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Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets
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Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets
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Pattern recognition based on color-coded quantum mechanical surfaces for molecular alignment
inferred← citeshttps://doi.org/10.1007/s00894-008-0302-3openalex-snapshot
ParaFrag—an approach for surface-based similarity comparison of molecular fragments
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