OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Physical Organic Chemistry is 3. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-06-01 to 2026-06-01.)

Article	Citations
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Validation of valence bond and molecular orbital models in analyzing the anionic hyperconjugation effect on the stability of alkyl and fluorinated carbanions in gaseous phase	23
A DFT study on the reaction pathway involved in the metal‐ion‐templated synthesis of benzo‐21‐crown‐7(B21C7) from catechol and hexaethylene glycol ditosylate in the presence of base	23
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	20
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An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	18
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Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	16
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	16
Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition	15
Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	15
A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity	15
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Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	12
Reaction of N‐Allenyl‐1H‐Pyrrole‐2‐Yl‐Carbaldehydes With Hydroxylamine: A Quantum Chemical Insight Into the Mechanism and Substituent Influence	11

Mechanistic insights on the radical scavenging activity of oat avenanthramides	11
In‐Depth Insights Into the Excited State Intramolecular Proton Transfer of Biologically Active Triazene Derivatives of Oxazole	10
Analysis of the relative stability of trigonal and tetrahedral boronate cyclic esters in terms of boronic acid and diol acidities and the strain release effect	10
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	9
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	9
Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	9
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	9
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	9
Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	9
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Hydropersulfide Donors: Mechanistic and Kinetic Insights With Biological and Potential Therapeutic Implications	8
Cooperativity and topological hydrogen bonding in aromatic diol complexes	8
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	8
Noncovalent Interactions Governing Self‐Assembly of Oligomeric Phenolic Surfactant Film Models	8
Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study	8
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Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	7
Аntihydroperoxide/Antioxidant Action of Selected Organoselenium Compounds: A Mechanistic and Analytical Insight	7
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	7
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	7
Molecular structure and conformational properties of triflamide derivatives in the gas phase—Part II: 6‐Iodo‐3‐(triflamidomethyl)‐4‐triflyl‐1,4,2,7‐oxaazadisilepane and 2,2,4,4‐tetramethyl‐6,8‐bis (tr	7
Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes	7
Computational studies on exothermic carbon–carbon bond cleavages	7
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Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds	6
On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	6
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	6
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	6
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Peripheral structural modification for devising push–pull strategy into 1,3,5‐triaryl‐2‐pyrazoline‐based compounds for nonlinear optical insights via density functional theory approach	6
Theoretical Study on the Prooxidant Activity of α‐ and β‐Lapachones in Aqueous Media	6
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	6
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	6
Hierarchical Molecular Structure–Based Method to Estimate the Normal Boiling Point of Aliphatic Oxygen‐Containing Organic Compounds	6
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	6
Deciphering the Importance of Weak CH^…O and CH^…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydra	6
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	6
An unexpected isomerisation of Isoquinuclidines	6
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	6
Energetics for Hydrogen Atom Transfer by Ketyl Radicals: Is Thermodynamics on Your Side?	6
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Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag₂CO₃: A DFT investigation	5
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Proton transfer theoretical study catalyzed by 5‐chlorouracil	5
Kinetics of Double‐Bond Isomerizations Among 1‐Octene and cis and trans Linear Internal Octenes on Dry Amberlyst15 Catalyst: Adsorbed Alcohol Becomes an Active Site	5
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Finding the right balance between tertiary amine steric effect and solvent polarity for the regioselectivity and kinetics of epichlorohydrin acetolysis	5
Impact of Methylene and Azo Linkages Towards Thermal Stabilization of Nitroform Compounds	5

A Computational Review for Substituent Effect on the Fused Pyrrole Remote Hammick N ‐Heterocyclic Germylenes (RHNHGes) via the Adsorption Process to NCBC	5
On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	5
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Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	4
The Fundamental Origin of the Polar Contribution to Heat Capacity Changes in Hydration in an Aqueous Solution	4
Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell	4
Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	4
A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	4
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Cyclic and linear germylenes as ligands: DFT study	4
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Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect	4
Density functional theory for exploration of chemical reactivity: Successes and limitations	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
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Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	4
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	4
Synthesis, characterization and computational studies for (2′S,3R,3′S,8a′R)‐2′,3′‐bis(ethoxycarbonyl)‐2‐oxo‐2′,3′‐dihydro‐8a′H‐spiro[indoline‐3,1′‐indolizine]‐6′‐carbox	4
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Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
Thallium(III) Complexes of a Chlorophyll‐ a Derivative Asymmetrically Coordinated With Single Axial Anionic Ligands	4
Solvent effect on adsorption of benzylidene oxindole to C₂₀ nanocage: A DFT approach	4
Machine Learning Enabling the Prediction of Activation Energies of SPAAC	4
Calculation of the Energy of Intramolecular Hydrogen Bonds Using the Clipping Method: The Case of ω‐X‐1‐Alkanols, X(CH₂)_nOH	4
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Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	3
Antioxidant and anticancer properties of plant‐based bioactive flavonoids cardamonin and alpinetin: A theoretical insight from ^•OOH antiradical and Cu (II) chelation mechanisms	3
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	3
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Enhanced Mobility of Electrons via the Peripheral and Spacer Moieties Into Perylene Diimide‐Based Compounds Lead to Promising Photovoltaic Properties: A DFT/TD‐DFT Insight	3
A G4 approach to computing the Hammett substituent constants σ_p, σ_m, σ⁻, σ⁺, and σ⁺_m	3
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Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	3
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	3
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	3
Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3
Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
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Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	3
Theoretical investigations on N₂H₅N₅/PDO cocrystal via a first‐principles study	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
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DFT investigations on the mechanisms and kinetics for the DMS + O₃ reaction	3
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
Life and Science With Dr. Matthew Platz	3
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	3
Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	3
Rigidity Analysis of Hydride Tunneling‐Ready States From Secondary Kinetic Isotope Effects and Hammett Correlations: Relating to the Temperature Dependence of Kinetic Isotope Effects	3
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	3
Paving the Way Toward New Push‐Pull Superbases in the Gas Phase by an Effective DFT Approach: The Case of a New Structurally Complex Molecule, 5‐Aminopyrrole‐2‐Amidine	3
Computational Insight to Stereochemical Control on Conjugate Addition of Pyrroloalkenyl Thiol on Activated Alkyne	3
Mechanism of the desulfurization route of the reduction of SO₂ on carbons. Dimerization of Disulfur and Tetrasulfur	3
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Mechanistic Studies on DNA Damage via Independent Generation of Purine Reactive Intermediates	3
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