On the public citation graph
Quantum-Chemical Study of the Acidity of Substituted Acetic Acids with Density Functional Theory Based Descriptors
0 signed · 105 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known work and none has been retracted — and get a dated CiteStamped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 points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980130)19:2<195::aid-jcc12>3.0.co;2-hopenalex-snapshot
Approach to regiochemistry using local softness in 1,3-dipolar cycloadditions
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:4<931::aid-qua14>3.0.co;2-7openalex-snapshot
Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199906)12:6<503::aid-poc149>3.0.co;2-2openalex-snapshot
Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors
inferred← citeshttps://doi.org/10.1002/1097-461x(2001)81:1<105::aid-qua12>3.0.co;2-7openalex-snapshot
Local and nonlocal density functional calculations of the molecular structure of isomeric thiadiazole monoxides
inferred← citeshttps://doi.org/10.1002/9783527829941.ch22openalex-snapshot
Molecular Acidity, PCET , and Metal Specificity
inferred← citeshttps://doi.org/10.1002/chin.199440043openalex-snapshot
ChemInform Abstract: Quantum‐Chemical Study of the Acidity of Substituted Acetic Acids with Density Functional Theory Based Descriptors
inferred← citeshttps://doi.org/10.1002/cphc.200500606openalex-snapshot
Hartree–Fock Energy Partitioning in Terms of Hirshfeld Atoms
inferred← citeshttps://doi.org/10.1002/jcc.25090openalex-snapshot
Molecular acidity: An accurate description with information‐theoretic approach in density functional reactivity theory
inferred← citeshttps://doi.org/10.1002/poc.579openalex-snapshot
Semi‐empirical studies of substituent effects on the ionization of bicyclooctane carboxylic acids and quinuclidines
inferred← citeshttps://doi.org/10.1002/poc.867openalex-snapshot
Relative solvation and strength of polycyano‐ and polynitromethanes in water: a study with molecular dynamics simulations
inferred← citeshttps://doi.org/10.1002/qua.20953openalex-snapshot
Acidity predictions in an electron propagator approach
inferred← citeshttps://doi.org/10.1002/qua.24001openalex-snapshot
Possible DNA damage by oxidation products of guanine: A density functional and electron propagator theoretical study
inferred← citeshttps://doi.org/10.1002/qua.560550604openalex-snapshot
Acidity of first‐ and second‐row hydrides: Effects of electronegativity and hardness
inferred← citeshttps://doi.org/10.1007/bf02708355openalex-snapshot
Separability of local reactivity descriptors
inferred← citeshttps://doi.org/10.1007/s00894-019-4199-9openalex-snapshot
A model of atomic compressibility and its application in QSAR domain for toxicological property prediction
inferred← citeshttps://doi.org/10.1007/s12039-007-0062-0openalex-snapshot
Reactivity descriptors and electron density analysis for ligand chemistry: A case study of 2,2′-bipyridine and its analogues
inferred← citeshttps://doi.org/10.1007/s12039-013-0469-8openalex-snapshot
Role of substituents on the reactivity and electron density profile of diimine ligands: A density functional theory based study
inferred← citeshttps://doi.org/10.1007/s12045-019-0798-0openalex-snapshot
Interpretation of Both Electron Pushing and Electron Withdrawing Inductive Effect of Alkyl Groups in Terms of Mulliken-Jaffe’s Charge Coefficient Parameters (b)
inferred← citeshttps://doi.org/10.1016/0009-2614(95)00084-hopenalex-snapshot
Basicity of primary amines: a group properties based study of the importance of inductive (electronegativity and softness) and resonance effects
inferred← citeshttps://doi.org/10.1016/0009-2614(96)00873-1openalex-snapshot
Solvation energies from the linear response function of density functional theory
inferred← citeshttps://doi.org/10.1016/0040-4020(95)00143-vopenalex-snapshot
Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing?
inferred← citeshttps://doi.org/10.1016/0166-1280(94)85009-7openalex-snapshot
Limited configuration interaction calculations of one-electron properties: the use of a window
inferred← citeshttps://doi.org/10.1016/0166-1280(95)04181-5openalex-snapshot
A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties
inferred← citeshttps://doi.org/10.1016/0166-1280(95)04399-3openalex-snapshot
Electron correlation effects on Fukui functions
inferred← citeshttps://doi.org/10.1016/j.cattod.2011.06.007openalex-snapshot
Synergy between iono-covalent bonds and van der Waals interactions in SAMs formation: A first-principles study of adsorption of carboxylic acids on the Zn–ZnO(0001) surface
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.07.002openalex-snapshot
Intermolecular reactivity through the generalized philicity concept
inferred← citeshttps://doi.org/10.1016/j.fluid.2011.09.022openalex-snapshot
Estimation of pKa values for carboxylic acids, alcohols, phenols and amines using changes in the relative Gibbs free energy
inferred← citeshttps://doi.org/10.1016/j.ijms.2007.02.045openalex-snapshot
Gas-phase acidities of thiocarboxylic acids
inferred← citeshttps://doi.org/10.1016/j.theochem.2004.09.029openalex-snapshot
The maximum hardness and minimum polarizability principles in accordance with the Bent rule
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.02.071openalex-snapshot
The atomic and group compressibility
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.01.022openalex-snapshot
A theoretical study on the regioselectivity of Diels–Alder reactions using electrophilicity index
inferred← citeshttps://doi.org/10.1016/s0009-2614(98)00445-xopenalex-snapshot
Acidity and delocalisation of C70-substituted hydrofullerenes: an ab initio quantum-chemical study
inferred← citeshttps://doi.org/10.1016/s0009-2614(99)01450-5openalex-snapshot
Correlation between hardness and activation energies for reactions of OH radical with halomethanes
inferred← citeshttps://doi.org/10.1016/s0022-2860(00)00870-xopenalex-snapshot
Crystallographic study and molecular orbital calculations of thiadiazole derivatives. 1. Phenanthro[9,10-c]-1,2,5-thiadiazole 1,1-dioxide and acenaphtho[1,2-c]-1,2,5-thiadiazole 1,1-dioxide
inferred← citeshttps://doi.org/10.1016/s0022-2860(01)00605-6openalex-snapshot
Crystallographic study and molecular orbital calculations of thiadiazole derivatives. Part 3: 3,4-diphenyl-1,2,5-thiadiazoline 1,1-dioxide, 3,4-diphenyl-1,2,5-thiadiazolidine 1,1-dioxide and 4-ethoxy-5-methyl-3,4-diphenyl-1,2,5-thiadiazoline 1,1-dioxide
inferred← citeshttps://doi.org/10.1016/s0022-2860(97)00435-3openalex-snapshot
Experimental and ab initio MO studies on the IR spectra and structure of cyanoacetic acid, its oxyanion and dianion
inferred← citeshttps://doi.org/10.1016/s0022-328x(99)00752-4openalex-snapshot
Synthesis, characterization and a theoretical investigation of the formation of silicon, germanium and tin azapentadiene compounds from lithium azapentadienyls
inferred← citeshttps://doi.org/10.1016/s0022-3697(97)00057-7openalex-snapshot
Acidity of substituted hydrofullerenes: Anab initio quantum-chemical study
inferred← citeshttps://doi.org/10.1016/s0040-4020(01)00563-4openalex-snapshot
The acidity of carbon acids in aqueous solutions: correlations with theoretical descriptors
inferred← citeshttps://doi.org/10.1016/s0065-3276(08)60442-6openalex-snapshot
Density Functional Theory : A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation
inferred← citeshttps://doi.org/10.1016/s0065-3276(08)60480-3openalex-snapshot
Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry?
inferred← citeshttps://doi.org/10.1016/s0166-1280(96)05025-7openalex-snapshot
How acidic are thiocarboxylic S-acids and thiosilanoic S-acids (XYOSH, X = H, F, Cl, CH3, NH2; Y = C, Si)?
inferred← citeshttps://doi.org/10.1016/s0166-1280(96)90557-6openalex-snapshot
Enol and deprotonated forms of acetic and malonic acid
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00017-7openalex-snapshot
Reactivity indices and response functions in density functional theory
inferred← citeshttps://doi.org/10.1016/s0166-1280(99)00037-8openalex-snapshot
“Inductive” electronegativity scale
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)80054-9openalex-snapshot
Molecular Electrostatic Potentials vs. DFT descriptors of reactivity
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c00404openalex-snapshot
Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b06262openalex-snapshot
Comparative Computational Study on the Reaction of Chloroacetone with Trimethylphosphite: Perkow versus Michaelis–Arbuzov Reaction Paths
inferred← citeshttps://doi.org/10.1021/ci034147wopenalex-snapshot
Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges
inferred← citeshttps://doi.org/10.1021/cr990029popenalex-snapshot
Conceptual Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct600150nopenalex-snapshot
Influence of Stacking on the Hydrogen Bond Donating Potential of Nucleic Bases
inferred← citeshttps://doi.org/10.1021/ct9005085openalex-snapshot
Utility of the Hard/Soft Acid−Base Principle via the Fukui Function in Biological Systems
inferred← citeshttps://doi.org/10.1021/ic901234dopenalex-snapshot
A Selective Redox and Chromogenic Probe for Hg(II) in Aqueous Environment Based on a Ferrocene−Azaquinoxaline Dyad
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/ja994108uopenalex-snapshot
Empirical Energy−Density Relationships for the Analysis of Substituent Effects in Chemical Reactivity
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/jo701392mopenalex-snapshot
Theoretical Study of the Orientation Rules in Photonucleophilic Aromatic Substitutions
inferred← citeshttps://doi.org/10.1021/jo8005123openalex-snapshot
3,5,7,9-Substituted Hexaazaacridines: Toward Structures with Nearly Degenerate Singlet−Triplet Energy Separations
inferred← citeshttps://doi.org/10.1021/jo972212topenalex-snapshot
The Basicity of p-Substituted Phenolates and the Elimination−Substitution Ratio in p-Nitrophenethyl Bromide: A HSAB Theoretical Study
inferred← citeshttps://doi.org/10.1021/jp000977qopenalex-snapshot
Quantum Chemical Study of the Thermodynamic and Kinetic Aspects of the SN2 Reaction in Gas Phase and Solution Using a DFT Interpretation
inferred← citeshttps://doi.org/10.1021/jp0010280openalex-snapshot
Intermolecular Reactivity Trends Using the Concept of Group Softness
inferred← citeshttps://doi.org/10.1021/jp0025734openalex-snapshot
A Semiquantitative Description of Electrostatics and Polarization Substituent Effects: Gas-Phase Acid−Base Equilibria as Test Cases
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/jp036079mopenalex-snapshot
Use of DFT-Based Reactivity Descriptors for Rationalizing Radical Reactions: A Critical Analysis
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/jp0568374openalex-snapshot
Interpretation of Hydrogen Bonding in the Weak and Strong Regions Using Conceptual DFT Descriptors
inferred← citeshttps://doi.org/10.1021/jp072812oopenalex-snapshot
Deprotonation of 1,2-Dialkylpyridinium Ions: A DFT Study of Reactivity and Site Selectivity
inferred← citeshttps://doi.org/10.1021/jp1004852openalex-snapshot
Understanding the Reactivity Properties of Aun (6 ≤ n ≤ 13) Clusters Using Density Functional Theory Based Reactivity Descriptors
inferred← citeshttps://doi.org/10.1021/jp300160gopenalex-snapshot
Is the Hammett’s Constant Free of Steric Effects?
inferred← citeshttps://doi.org/10.1021/jp403109sopenalex-snapshot
Understanding the Site Selectivity in Small-Sized Neutral and Charged Aln (4 ≤ n ≤ 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption
inferred← citeshttps://doi.org/10.1021/jp505634qopenalex-snapshot
Discerning Site Selectivity on Graphene Nanoflakes Using Conceptual Density Functional Theory Based Reactivity Descriptors
inferred← citeshttps://doi.org/10.1021/jp811250ropenalex-snapshot
Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals
inferred← citeshttps://doi.org/10.1021/jp960174wopenalex-snapshot
Ab Initio Study of the Endohedral Complexes of C60, Si60, and Ge60with Monoatomic Ions: Influence of Electrostatic Effects and Hardness
inferred← citeshttps://doi.org/10.1021/jp9611840openalex-snapshot
Local Softness as a Regioselectivity Indicator in [4+2] Cycloaddition Reactions
inferred← citeshttps://doi.org/10.1021/jp970776vopenalex-snapshot
Acidity of Zeolites and Silanols: Study of the Influence of Size and Softness of the Global System on the Electronegativity−Softness Competition in Halogenated Model Systems
inferred← citeshttps://doi.org/10.1021/jp973450vopenalex-snapshot
Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds
inferred← citeshttps://doi.org/10.1021/jp9802679openalex-snapshot
Theoretical Study of the Solvent Effect on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl-Substituted Alcohols
inferred← citeshttps://doi.org/10.1021/jp9807064openalex-snapshot
Ab Initio and Density Functional Theory Study of the Geometry and Reactivity of Benzyne, 3-Fluorobenzyne, 4-Fluorobenzyne, and 4,5-Didehydropyrimidine
inferred← citeshttps://doi.org/10.1021/jp980949wopenalex-snapshot
Density Functional Approach to Regiochemistry, Activation Energy, and Hardness Profile in 1,3-Dipolar Cycloadditions
inferred← citeshttps://doi.org/10.1021/jp984267kopenalex-snapshot
Application of Hard−Soft Acid−Base Principle To Study Brönsted Acid Sites in Zeolite Clusters: A Quantum Chemical Study
inferred← citeshttps://doi.org/10.1021/jp991214+openalex-snapshot
Molecular Reactivity in the Ground and Excited Electronic States through Density-Dependent Local and Global Reactivity Parameters
inferred← citeshttps://doi.org/10.1021/jp994178nopenalex-snapshot
Global and Local Analysis of the Gas-Phase Acidity of Haloacetic Acids
inferred← citeshttps://doi.org/10.1021/js960196uopenalex-snapshot
Molecular Structure and Gas Chromatographic Retention Behavior of the Components of Ylang-Ylang Oil
inferred← citeshttps://doi.org/10.1039/a705462iopenalex-snapshot
Charge delocalisation in hydrofullerenes and substituted hydrofullerenes: effect of deprotonation
inferred← citeshttps://doi.org/10.1039/b605667aopenalex-snapshot
Use of DFT-based reactivity descriptors for rationalizing radical addition reactions: applicability and difficulties
inferred← citeshttps://doi.org/10.1039/b811052mopenalex-snapshot
Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors
inferred← citeshttps://doi.org/10.1039/b915427bopenalex-snapshot
N1-Coordination in palladium(II) and platinum(II) complexes with 9-methylhypoxanthine: crystal structures and theoretical calculations
inferred← citeshttps://doi.org/10.1039/b920854bopenalex-snapshot
New 7-azaindole palladium and platinum complexes: crystal structures and theoretical calculations. In vitro anticancer activity of the platinum compounds
inferred← citeshttps://doi.org/10.1039/c2cc31851bopenalex-snapshot
Reactivity of terminal phosphinidene versus Li–Cl phosphinidenoid complexes in cycloaddition chemistry
inferred← citeshttps://doi.org/10.1039/d6cp00281aopenalex-snapshot
An–imidophosphorane (An = U–Pu) bond covalency and proton-coupled electron transfer thermodynamics driven by orbital energy matching
inferred← citeshttps://doi.org/10.1039/p29960001723openalex-snapshot
Acidity of hydrofullerenes: a quantum chemical study
inferred← citeshttps://doi.org/10.1063/1.3251124openalex-snapshot
Molecular acidity: A quantitative conceptual density functional theory description
inferred← citeshttps://doi.org/10.1063/1.478033openalex-snapshot
The variations of the hardness and the Kohn–Sham Fukui function under an external perturbation
inferred← citeshttps://doi.org/10.1063/1.478792openalex-snapshot
On non-negativity of Fukui function indices
inferred← citeshttps://doi.org/10.1063/1.481927openalex-snapshot
On non-negativity of Fukui function indices. II
inferred← citeshttps://doi.org/10.1070/rc1998v067n05abeh000383openalex-snapshot
The concept of electronegativity. The current state of the problem
inferred← citeshttps://doi.org/10.1080/00268970009483340openalex-snapshot
Substituent effects on gas-phase acidities of formic acid and its silicon and sulphur derivatives R − M(= X)XH(M = C., Si; X = O, S; R = H, F, CI, OH, NH 2 and CH 3 )
inferred← citeshttps://doi.org/10.1080/00268976.2015.1059511openalex-snapshot
Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions
inferred← citeshttps://doi.org/10.1134/s0036024416110042openalex-snapshot
Quantum chemical studies on the reactivity of oxazole derivatives
inferred← citeshttps://doi.org/10.1142/s021963361350034xopenalex-snapshot
MOLECULAR ACIDITY OF BUILDING BLOCKS OF BIOLOGICAL SYSTEMS: A DENSITY FUNCTIONAL REACTIVITY THEORY STUDY
inferred← citeshttps://doi.org/10.18596/jotcsa.428788openalex-snapshot
Structural, Spectroscopic and Activity Calculations on Methanesulfonylhydrazone Derivative Chromium Pentacarbonyl Complexes
inferred← citeshttps://doi.org/10.3390/i3040310openalex-snapshot
Use of Local Softness for the Interpretation of Reaction Mechanisms
inferred← citeshttps://doi.org/10.3390/molecules25071631openalex-snapshot
Analysis of the Gas Phase Acidity of Substituted Benzoic Acids Using Density Functional Concepts
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.