On the public citation graph

Ester Hydrolysis Rate Constant Prediction from Quantum Topological Molecular Similarity Descriptors

0 signed · 84 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.
Claim with ORCID
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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

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

inferredcites →https://doi.org/10.1002/3527600043openalex-snapshot
A Chemist's Guide to Density Functional Theory
inferredcites →https://doi.org/10.1007/978-3-642-57273-9openalex-snapshot
Molecular Quantum Similarity in QSAR and Drug Design
inferredcites →https://doi.org/10.1007/978-3-642-61917-5openalex-snapshot
Theory of Orientation and Stereoselection
inferredcites →https://doi.org/10.1007/bf01164661openalex-snapshot
Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1016/0306-4549(89)90016-9openalex-snapshot
Density-functional theory of atoms and molecules
inferredcites →https://doi.org/10.1016/s0003-2670(01)00984-9openalex-snapshot
Modeling quantitative structure–property relationships in calculated reaction pathways using a new 3D quantum topological representation
inferredcites →https://doi.org/10.1016/s0169-7439(00)00101-5openalex-snapshot
A new 3D molecular structure representation using quantum topology with application to structure–property relationships
inferredcites →https://doi.org/10.1021/ci0004661openalex-snapshot
Quantum Molecular Similarity. 3. QTMS Descriptors
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferredcites →https://doi.org/10.1021/es00081a007openalex-snapshot
Ester hydrolysis rate constant prediction from infrared interferograms
inferredcites →https://doi.org/10.1021/ja00134a023openalex-snapshot
Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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
inferredcites →https://doi.org/10.1021/jm950589qopenalex-snapshot
Comparative Molecular Moment Analysis (CoMMA): 3D-QSAR without Molecular Superposition
inferredcites →https://doi.org/10.1023/a:1008762321231openalex-snapshot
Role of hydrophobic effects in mechanistic QSAR
inferredcites →https://doi.org/10.1023/a:1017050508855openalex-snapshot
The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods
inferredcites →https://doi.org/10.1039/a908853iopenalex-snapshot
Theoretical prediction of hydrogen bond donor capacity
inferredcites →https://doi.org/10.1039/b003026kopenalex-snapshot
Theoretical prediction of hydrogen bond basicity
inferredcites →https://doi.org/10.1039/b110080gopenalex-snapshot
Quantum topological molecular similarity. Part 4.See ref. 7 for Part 3. A QSAR study of cell growth inhibitory properties of substituted (E)-1-phenylbut-1-en-3-ones
inferredcites →https://doi.org/10.1039/b203412copenalex-snapshot
Quantum topological molecular similarity. Part 5. Further development with an application to the toxicity of polychlorinated dibenzo-p-dioxinsThe IUPAC name for dibenzo-p-dioxin is dibenzo[b,e][1,4]dioxin.(PCDDs)
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1139/cjc-77-1-28openalex-snapshot
Quantum molecular similarity. Part 2: The relation between properties in BCP space and bond length
inferredcites →https://doi.org/10.1351/pac199163111667openalex-snapshot
The use of quantitative structure-activity relationships for predicting rates of environmental hydrolysis processes
inferredcites →https://doi.org/10.5860/choice.36-1589openalex-snapshot
Perspectives in environmental chemistry

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527629213.ch24openalex-snapshot
Developing Quantum Topological Molecular Similarity (QTMS)
inferred← citeshttps://doi.org/10.1002/aic.18615openalex-snapshot
A novel highly sensitive test reaction for micromixing: Acid‐base neutralization and alkaline hydrolysis of ethyl oxalate
inferred← citeshttps://doi.org/10.1002/jcc.20666openalex-snapshot
Validation of critical points in the electron density as descriptors by building quantitative structure–property relationships for the atomic polar tensor
inferred← citeshttps://doi.org/10.1002/jcc.20787openalex-snapshot
Application of quantum topological molecular similarity descriptors in QSPR study of the O‐methylation of substituted phenols
inferred← citeshttps://doi.org/10.1002/jcc.23608openalex-snapshot
Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential
inferred← citeshttps://doi.org/10.1002/jcc.25098openalex-snapshot
An interacting quantum atom study of model S N 2 reactions (X – ···CH 3 X, X = F, Cl, Br, and I)
inferred← citeshttps://doi.org/10.1002/jcc.70131openalex-snapshot
Development and Validation of Atomic Group Descriptors for Substituent Effects
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/poc.1447openalex-snapshot
Predictive QSPR modeling of the acidic dissociation constant (pKa) of phenols in different solvents
inferred← citeshttps://doi.org/10.1002/poc.3159openalex-snapshot
Relationship between experimental pKa values in aqueous solution and a gas phase bond length in bicyclo[2.2.2]octane and cubane carboxylic acids
inferred← citeshttps://doi.org/10.1002/qsar.200810028openalex-snapshot
Exploring Predictive QSAR Models Using Quantum Topological Molecular Similarity (QTMS) Descriptors for Toxicity of Nitroaromatics to Saccharomyces cerevisiae
inferred← citeshttps://doi.org/10.1007/s00726-010-0741-xopenalex-snapshot
Novel amino acids indices based on quantum topological molecular similarity and their application to QSAR study of peptides
inferred← citeshttps://doi.org/10.1007/s10822-004-6815-7openalex-snapshot
Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives
inferred← citeshttps://doi.org/10.1007/s10822-006-9058-yopenalex-snapshot
Representation of molecular structure using quantum topology with inductive logic programming in structure–activity relationships
inferred← citeshttps://doi.org/10.1007/s10822-009-9275-2openalex-snapshot
Machine learning of chemical reactivity from databases of organic reactions
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00259-5openalex-snapshot
Quantum Mechanical Calculations in Medicinal Chemistry: Relevant Method or a Quantum Leap Too Far?
inferred← citeshttps://doi.org/10.1016/b978-0-444-63428-3.50346-5openalex-snapshot
Relating Reaction Rate Constant to Structures of Reactants and Solvent Using a Hybrid GA-DT Approach
inferred← citeshttps://doi.org/10.1016/b978-0-444-64241-7.50407-9openalex-snapshot
Developing Non-linear Rate Constant QSPR using Decision Trees and Multi-Gene Genetic Programming
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.11.079openalex-snapshot
The cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2017.02.022openalex-snapshot
Hybrid genetic algorithm-decision tree approach for rate constant prediction using structures of reactants and solvent for Diels-Alder reaction
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2019.05.013openalex-snapshot
Developing non-linear rate constant QSPR using decision trees and multi-gene genetic programming
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2015.09.014openalex-snapshot
Interspecies quantitative structure–toxicity–toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus
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.indenv.2024.100031openalex-snapshot
Assessment of methods for predicting physical and chemical properties of organic compounds
inferred← citeshttps://doi.org/10.1016/j.jtice.2021.06.045openalex-snapshot
Deep learning for predictions of hydrolysis rates and conditional molecular design of esters
inferred← citeshttps://doi.org/10.1016/j.mencom.2021.11.003openalex-snapshot
Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrow
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.02.086openalex-snapshot
A simple method for reaction rate prediction of ester hydrolysis
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.01.031openalex-snapshot
An investigation of descriptors based on the critical points in the electron density by building quantitative structure–property relationships for proton chemical shifts
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.12.037openalex-snapshot
Structure–toxicity relationship for aliphatic compounds using quantum topological descriptors
inferred← citeshttps://doi.org/10.1016/s1380-7323(07)80016-1openalex-snapshot
Chapter 15 A quantitative structure-activity relationship of 1,4-dihydropyridine calcium channel blockers with electronic descriptors produced by quantum chemical topology
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01176openalex-snapshot
Analyzing Fluxional Molecules Using DORI
inferred← citeshttps://doi.org/10.1021/bk-2012-1099.ch016openalex-snapshot
In SilicoStrategies for Modeling Stereoselective Metabolism of Pyrethroids
inferred← citeshttps://doi.org/10.1021/ci900172hopenalex-snapshot
pKaPrediction from “Quantum Chemical Topology” Descriptors
inferred← citeshttps://doi.org/10.1021/ci900396kopenalex-snapshot
Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/ct0600159openalex-snapshot
Comparative Static and Dynamic Study of a Prototype SN2 Reaction
inferred← citeshttps://doi.org/10.1021/jo0347415openalex-snapshot
Estimation of pKaUsing Quantum Topological Molecular Similarity Descriptors: Application to Carboxylic Acids, Anilines and Phenols
inferred← citeshttps://doi.org/10.1021/jp0553885openalex-snapshot
Computation of Relative Bond Dissociation Enthalpies (ΔBDE) of Phenolic Antioxidants from Quantum Topological Molecular Similarity (QTMS)
inferred← citeshttps://doi.org/10.1021/jp072748aopenalex-snapshot
Molecular Similarity Based on Atomic Electrostatic Potential
inferred← citeshttps://doi.org/10.1021/jp105348dopenalex-snapshot
Derivation of Correlation Functions to Predict Bond Properties of Phenyl−CH Bonds Based on Vibrational and1H NMR Spectroscopic Quantities
inferred← citeshttps://doi.org/10.1021/jp3004618openalex-snapshot
Quantitative Structure–Reactivity Study of Electrochemical Oxidation of Phenolic Compounds at the SnO2–Based Electrode
inferred← citeshttps://doi.org/10.1021/jp7108913openalex-snapshot
Computational Study of Substituent Effects on the Interaction Energies of Hydrogen-Bonded Watson−Crick Cytosine:Guanine Base Pairs
inferred← citeshttps://doi.org/10.1021/jp8071926openalex-snapshot
Prediction of Interaction Energies of Substituted Hydrogen-Bonded Watson−Crick Cytosine:Guanine8XBase Pairs
inferred← citeshttps://doi.org/10.1023/b:jcam.0000030036.67468.7copenalex-snapshot
Quantitative structure–activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives
inferred← citeshttps://doi.org/10.1039/b507024dopenalex-snapshot
Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants
inferred← citeshttps://doi.org/10.1039/b808364aopenalex-snapshot
Kinetics and solvent effects in the synthesis of ionic liquids: imidazolium
inferred← citeshttps://doi.org/10.1039/bk9781782621737-00147openalex-snapshot
On Topological Atoms and Bonds
inferred← citeshttps://doi.org/10.1039/c6cp01536kopenalex-snapshot
Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters
inferred← citeshttps://doi.org/10.1039/c6tx00180gopenalex-snapshot
Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests
inferred← citeshttps://doi.org/10.1039/d4sc07297aopenalex-snapshot
Atom-based machine learning for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and chemical stability
inferred← citeshttps://doi.org/10.1080/10629360903568697openalex-snapshot
QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes toTetrahymena pyriformis
inferred← citeshttps://doi.org/10.1080/1062936x.2023.2188608openalex-snapshot
A multiple linear regression approach to the estimation of carboxylic acid ester and lactone alkaline hydrolysis rate constants
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00585.xopenalex-snapshot
Multi‐way Analysis of Quantum Topological Molecular Similarity Descriptors for Modeling Acidity Constant of Some Phenolic Compounds
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00731.xopenalex-snapshot
Quantum Topological QSAR Models based on the MOLMAP Approach
inferred← citeshttps://doi.org/10.1515/pac-2025-0504openalex-snapshot
Quantum mechanics and human dynamics
inferred← citeshttps://doi.org/10.3390/molecules16021761openalex-snapshot
Effects of Bentonite on p-Methoxybenzyl Acetate: A Theoretical Model for Oligomerization via an Electrophilic-Substitution Mechanism
inferred← citeshttps://doi.org/10.4018/978-1-4666-8136-1.ch004openalex-snapshot
Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors
inferred← citeshttps://doi.org/10.4018/978-1-5225-1762-7.ch058openalex-snapshot
Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors
inferred← citeshttps://doi.org/10.4018/ijqspr.2018070105openalex-snapshot
QSAR Modeling Using Quantum Chemical Descriptors of Benzimidazole Analogues With Antiparasitic Properties
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.