On the public citation graph
Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors
0 signed · 95 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jcc.540141208openalex-snapshot
Estimation of pKa for organic oxyacids using calculated atomic charges
inferredcites →https://doi.org/10.1002/qsar.19950140405openalex-snapshot
A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More Than 4300 Ionization pKas
inferredcites →https://doi.org/10.1002/qsar.19970160505openalex-snapshot
Simple Quantum Chemical Parameters as an Alternative to the Hammett Sigma Constants in QSAR Studies
inferredcites →https://doi.org/10.1007/978-3-642-88163-3openalex-snapshot
Self-Organization and Associative Memory
inferredcites →https://doi.org/10.1016/0040-4020(80)80168-2openalex-snapshot
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
inferredcites →https://doi.org/10.1016/b978-0-12-744481-9.x5000-4openalex-snapshot
The Practice of Medicinal Chemistry
inferredcites →https://doi.org/10.1016/s1093-3263(00)00068-1openalex-snapshot
A widely applicable set of descriptors
inferredcites →https://doi.org/10.1021/ci00001a013openalex-snapshot
A comment on nomenclature and the unsaturated bond
inferredcites →https://doi.org/10.1021/ci00054a004openalex-snapshot
Molecular complexity: a simplified formula adapted to individual atoms
inferredcites →https://doi.org/10.1021/ci00054a005openalex-snapshot
An algorithm to identify and count coplanar isomeric molecules formed by the linear fusion of cyclopentane modules
inferredcites →https://doi.org/10.1021/ci010315dopenalex-snapshot
Novel Methods for the Prediction of logP, pKa, and logD
inferredcites →https://doi.org/10.1021/ci020386sopenalex-snapshot
Predicting pKaby Molecular Tree Structured Fingerprints and PLS
inferredcites →https://doi.org/10.1021/cr00002a004openalex-snapshot
A survey of Hammett substituent constants and resonance and field parameters
inferredcites →https://doi.org/10.1021/cr00023a012openalex-snapshot
From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
inferredcites →https://doi.org/10.1021/ja00073a034openalex-snapshot
A combined application of two different neural network types for the prediction of chemical reactivity
inferredcites →https://doi.org/10.1021/ja00863a008openalex-snapshot
Electronegativity. I. Orbital Electronegativity of Neutral Atoms
inferredcites →https://doi.org/10.1021/ja00863a009openalex-snapshot
Some Flash-photolytic and Photochemical Studies of Retinene and Related Compounds
inferredcites →https://doi.org/10.1021/ja00885a008openalex-snapshot
Electronegativity. II. Bond and Orbital Electronegativities
inferredcites →https://doi.org/10.1021/ja00885a009openalex-snapshot
The Effect of Coördination on the Reactivity of Aromatic Ligands. V. Diazo Coupling
inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
inferredcites →https://doi.org/10.1023/a:1008763405023openalex-snapshot
Calculating partition coefficient by atom-additive method
inferredcites →https://doi.org/10.1023/b:modi.0000047512.82293.75openalex-snapshot
New predictors for several ADME/Tox properties: Aqueous solubility, human oral absorption, and Ames genotoxicity using topological descriptors
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527806539.ch3openalex-snapshot
Prediction of Physicochemical Properties of Compounds
inferred← citeshttps://doi.org/10.1002/cbdv.200900153openalex-snapshot
In silico pKa Prediction and ADME Profiling
inferred← citeshttps://doi.org/10.1002/chem.201201180openalex-snapshot
Steric and Electronic Effects on the Configurational Stability of Residual Chiral Phosphorus‐Centered Three‐Bladed Propellers: Tris‐aryl Phosphane Oxides
inferred← citeshttps://doi.org/10.1002/chem.201201182openalex-snapshot
Steric and Electronic Effects on the Configurational Stability of Residual Chiral Phosphorus‐Centered Three‐Bladed Propellers: Tris‐aryl Phosphanes
inferred← citeshttps://doi.org/10.1002/chin.200706209openalex-snapshot
Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors.
inferred← citeshttps://doi.org/10.1002/ejoc.201100997openalex-snapshot
Inductive and Mesomeric Effects of the [60]Fulleropyrrolidine Fragment and [60]Fullerene Sphere: A Quantitative Evaluation Based on Theory and Experiments
inferred← citeshttps://doi.org/10.1002/jcc.24381openalex-snapshot
pKa prediction for acidic phosphorus‐containing compounds using multiple linear regression with computational descriptors
inferred← citeshttps://doi.org/10.1002/jcc.27373openalex-snapshot
Do electrostatic interactions make a difference in physics‐based AutoDock4 scoring function?
inferred← citeshttps://doi.org/10.1002/jps.21775openalex-snapshot
Substituent effects on the ionization and partitioning of p-(aminoethyl)phenols and structurally related compounds: Electrostatic effects dependent on conformation
inferred← citeshttps://doi.org/10.1002/minf.201100082openalex-snapshot
Self‐Organizing Maps for In Silico Screening and Data Visualization
inferred← citeshttps://doi.org/10.1002/minf.201300008openalex-snapshot
Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths
inferred← citeshttps://doi.org/10.1002/minf.201600038openalex-snapshot
Explorations into Chemical Reactions and Biochemical Pathways
inferred← citeshttps://doi.org/10.1002/qsar.200710095openalex-snapshot
QSPR Prediction of pKa for Benzoic Acids in Different Solvents
inferred← citeshttps://doi.org/10.1002/qsar.200730109openalex-snapshot
An Atom Counting QSPR Protocol
inferred← citeshttps://doi.org/10.1002/qsar.200810049openalex-snapshot
QSPR Prediction of pK for Aliphatic Carboxylic Acids and Anilines in Different Solvents
inferred← citeshttps://doi.org/10.1002/qsar.200890010openalex-snapshot
An Atom Counting QSPR Protocol
inferred← citeshttps://doi.org/10.1002/smll.202411772openalex-snapshot
Control of Buckling of Colloidal Supraparticles
inferred← citeshttps://doi.org/10.1002/wcms.1218openalex-snapshot
Computational estimation of pK a values
inferred← citeshttps://doi.org/10.1007/978-3-319-76573-0_8-1openalex-snapshot
Review of the Mechanistic Roles of Nanocellulose, Cellulosic Fibers, and Hydrophilic Cellulose Derivatives in Cellulose-Based Absorbents
inferred← citeshttps://doi.org/10.1007/978-3-319-77830-3_8openalex-snapshot
Review of the Mechanistic Roles of Nanocellulose, Cellulosic Fibers, and Hydrophilic Cellulose Derivatives in Cellulose-Based Absorbents
inferred← citeshttps://doi.org/10.1007/s00894-018-3690-zopenalex-snapshot
Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines
inferred← citeshttps://doi.org/10.1007/s10822-006-9097-4openalex-snapshot
Modeling chemical reactions for drug design
inferred← citeshttps://doi.org/10.1007/s10822-017-0044-3openalex-snapshot
Structure–reactivity modeling using mixture-based representation of chemical reactions
inferred← citeshttps://doi.org/10.1007/s10822-020-00362-6openalex-snapshot
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions
inferred← citeshttps://doi.org/10.1007/s10910-009-9609-2openalex-snapshot
Outliers detection in the statistical accuracy test of a pK a prediction
inferred← citeshttps://doi.org/10.1007/s12045-025-1814-1openalex-snapshot
Application of Nonlinear Taft Equation to the Partition Coefficients of Aliphatic Alcohols: A Chemical Education Perspective
inferred← citeshttps://doi.org/10.1016/b978-0-12-396498-4.00015-6openalex-snapshot
Quantum Chemical‐QSPR Estimation of the Acidities and Basicities of Organic Compounds
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/j.bmcl.2019.08.005openalex-snapshot
Phosphoramidate derivates as controlled-release prodrugs of l-Dopa
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2018.01.003openalex-snapshot
Adsorption dynamics and mechanism of aqueous sulfachloropyridazine and analogues using the root powder of recyclable long-root Eichhornia crassipes
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.06.026openalex-snapshot
Extending pKa prediction accuracy: High-throughput pKa measurements to understand pKa modulation of new chemical series
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.02.055openalex-snapshot
Structure–activity relationships of β-hydroxyphosphonate nucleoside analogues as cytosolic 5′-nucleotidase II potential inhibitors: Synthesis, in vitro evaluation and molecular modeling studies
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.07.005openalex-snapshot
Calculation and application of activity discriminants in lead optimization
inferred← citeshttps://doi.org/10.1016/j.surfin.2023.103647openalex-snapshot
Plasmon-induced immobilization of xanthene chemosensors toward repurposing as SERS nanotags
inferred← citeshttps://doi.org/10.1016/j.tetasy.2011.08.010openalex-snapshot
Synthesis of (R)- and (S)-β-hydroxyphosphonate acyclonucleosides: structural analogues of Adefovir (PMEA)
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.03.003openalex-snapshot
Theoretical studies on the pKa values of perfluoroalkyl carboxylic acids
inferred← citeshttps://doi.org/10.1016/j.totche.2025.100018openalex-snapshot
Does 1,3-prototropy process of (thio)amide ⇌ (thio)imide tautomerism of (thio)formamides pass through a polar transition state? Use of seventy-five-year-old refrachor (F) and Taft LFER
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00059openalex-snapshot
Using Atomic Charges to Describe the p K a of Carboxylic Acids
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00498openalex-snapshot
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines
inferred← citeshttps://doi.org/10.1021/acs.joc.6c00017openalex-snapshot
Driving Forces and Spin-Gated Reactivity of N5-Hydropyrimidopteridinetetraone Radicals in Photocatalysis
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01330openalex-snapshot
Computational Estimation of the Aqueous Acidities of Alcohols, Hydrates, and Enols
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c02722openalex-snapshot
Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?
inferred← citeshttps://doi.org/10.1021/acssuschemeng.3c00115openalex-snapshot
Quantification of Phenolic Hydroxyl Groups in Lignin via 19F NMR Spectroscopy
inferred← citeshttps://doi.org/10.1021/ci100019popenalex-snapshot
Evaluation of pKa Estimation Methods on 211 Druglike Compounds
inferred← citeshttps://doi.org/10.1021/ci200133wopenalex-snapshot
Predicting pKa Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes
inferred← citeshttps://doi.org/10.1021/ci500758wopenalex-snapshot
How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?
inferred← citeshttps://doi.org/10.1021/ci8001815openalex-snapshot
pKa Prediction of Monoprotic Small Molecules the SMARTS Way
inferred← citeshttps://doi.org/10.1021/ci900172hopenalex-snapshot
pKaPrediction from “Quantum Chemical Topology” Descriptors
inferred← citeshttps://doi.org/10.1021/ci900289xopenalex-snapshot
Comparison of Nine Programs Predicting p K a Values of Pharmaceutical Substances
inferred← citeshttps://doi.org/10.1021/cr030440jopenalex-snapshot
Modeling Kinetics of Subcellular Disposition of Chemicals
inferred← citeshttps://doi.org/10.1021/jo202065hopenalex-snapshot
Effect of Ring Size on the Tautomerization and Ionization Reaction of Cyclic 2-Nitroalkanones: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/jp111148qopenalex-snapshot
Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule
inferred← citeshttps://doi.org/10.1021/jp204266copenalex-snapshot
Use of TPD–MS and Linear Free Energy Relationships for Assessing the Reactivity of Aliphatic Carboxylic Acids on a Silica Surface
inferred← citeshttps://doi.org/10.1021/jp909043aopenalex-snapshot
Theoretical Study on Acidities of (S)-Proline Amide Derivatives in DMSO and Its Implications for Organocatalysis
inferred← citeshttps://doi.org/10.1039/c1cp20379gopenalex-snapshot
pKa Prediction from an ab initio bond length: part 2—phenols
inferred← citeshttps://doi.org/10.1039/c3cp54719aopenalex-snapshot
Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds
inferred← citeshttps://doi.org/10.1080/1062936x.2012.751552openalex-snapshot
Application of variable anti-connectivity index to active sites. Modelling p K a values of aliphatic monocarboxylic acids
inferred← citeshttps://doi.org/10.1080/10643389.2014.955627openalex-snapshot
Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review
inferred← citeshttps://doi.org/10.1134/s1070363209050132openalex-snapshot
Calculations of dissociation constants of carboxylic acids by empirical and quantum-chemical DFT methods
inferred← citeshttps://doi.org/10.1134/s1070428011100010openalex-snapshot
Modern methods for estimation of ionization constants of organic compounds in solution
inferred← citeshttps://doi.org/10.1155/2015/530731openalex-snapshot
General Analytical Procedure for Determination of Acidity Parameters of Weak Acids and Bases
inferred← citeshttps://doi.org/10.1186/1758-2946-5-18openalex-snapshot
Predicting pK a values from EEM atomic charges
inferred← citeshttps://doi.org/10.1186/s13321-015-0107-1openalex-snapshot
High-quality and universal empirical atomic charges for chemoinformatics applications
inferred← citeshttps://doi.org/10.15376/biores.15.2.4591-4635openalex-snapshot
Self-assembly of alkyl chains of fatty acids in papermaking systems: A review of related pitch issues, hydrophobic sizing, and pH effects
inferred← citeshttps://doi.org/10.2174/1381612811319230011openalex-snapshot
Correct Protonation States and Relevant Waters = Better Computational Simulations?
inferred← citeshttps://doi.org/10.2174/138620711795508403openalex-snapshot
Predicting the pKa of Small Molecules
inferred← citeshttps://doi.org/10.4018/ijqspr.2021070102openalex-snapshot
Biological Activity, Physical Properties, and Toxicity
inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot
Property-enriched fragment descriptors for adaptive QSAR
inferred← citeshttps://doi.org/10.70675/e574e1b7zd8c7z44a7z97b3zc3535d29fb43openalex-snapshot
Computational approaches to assess the binding properties of ligands : the case of the NMDA receptor
inferred← citeshttps://doi.org/10.70675/ee48557dz9007z47c9zbf9az52f552e5421eopenalex-snapshot
Aminoglycoside modifying enzymes involved in antibiotic resistance : functional and structural studies
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.