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 2021-10-01 to 2025-10-01.)

Article	Citations
An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	78
Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	54
A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity	53
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	25
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
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My first publication	20
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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
Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	15
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	15
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In‐Depth Insights Into the Excited State Intramolecular Proton Transfer of Biologically Active Triazene Derivatives of Oxazole	14
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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	14
Mechanistic insights on the radical scavenging activity of oat avenanthramides	14
Hamiltonian chemical kinetics for studying roaming in formaldehyde dissociation: Linear and nonlinear models	12
Reaction of N‐Allenyl‐1H‐Pyrrole‐2‐Yl‐Carbaldehydes With Hydroxylamine: A Quantum Chemical Insight Into the Mechanism and Substituent Influence	12
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Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	10
Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	10
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Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	9
Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	9
Solvent effect on cycloaddition of C₂₀ nanofullerene with indoline‐2‐one, at density functional theory	9
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	9
Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study	9
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	8
Cooperativity and topological hydrogen bonding in aromatic diol complexes	8
Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	8
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	8
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Hierarchical Molecular Structure–Based Method to Estimate the Normal Boiling Point of Aliphatic Oxygen‐Containing Organic Compounds	7
Non‐statistical dynamics for the allene oxide to cyclopropanone conversion	7
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	7
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Ligand effect on the stability, reactivity, and acidity of imidazolium systems	7
Effect of external electric field on hexadiene homolog C₆H₆(SiF₂)₃	7
Theoretical insights of solvent effect on tautomerism, stability, and electronic properties of 6‐ketomethylphenanthridine	7
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	7
Effects of Brønsted acid cocatalysts on the activities and selectivities of charge‐enhanced thiourea organocatalysts in Friedel–Crafts and oxa‐Pictet–Spengler reactions	7
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	7
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	6
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	6
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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
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 of cyano‐promoted intramolecular aza‐Diels–Alder reaction	6
Computational studies on exothermic carbon–carbon bond cleavages	6
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	6
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	6
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Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes	6
Аntihydroperoxide/Antioxidant Action of Selected Organoselenium Compounds: A Mechanistic and Analytical Insight	6
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	6
An unexpected isomerisation of Isoquinuclidines	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
Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	5
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	5
Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines	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
Proton transfer theoretical study catalyzed by 5‐chlorouracil	5
The Fundamental Origin of the Polar Contribution to Heat Capacity Changes in Hydration in an Aqueous Solution	5
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Reaction of electrons trapped in cryogenic matrices with benzophenone	5
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On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	5
Theoretical Study on the Prooxidant Activity of α‐ and β‐Lapachones in Aqueous Media	5
Pentazole (N₅H) as a possible catalyst for CO₂ activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies	5
A Computational Review for Substituent Effect on the Fused Pyrrole Remote Hammick N‐Heterocyclic Germylenes (RHNHGes) via the Adsorption Process to NCBC₁₇ Heterofullerenic Isomers, a	5
Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag₂CO₃: A DFT investigation	5
On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	5
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Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	5
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	5
Finding the right balance between tertiary amine steric effect and solvent polarity for the regioselectivity and kinetics of epichlorohydrin acetolysis	5
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	5
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Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	4
Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle	4
Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect	4
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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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Cyclic and linear germylenes as ligands: DFT study	4
Machine Learning Enabling the Prediction of Activation Energies of SPAAC	4
Direct dynamics simulation of the thermal O(³P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	4
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Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
Solvent effect on adsorption of benzylidene oxindole to C₂₀ nanocage: A DFT approach	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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Rigidity Analysis of Hydride Tunneling‐Ready States From Secondary Kinetic Isotope Effects and Hammett Correlations: Relating to the Temperature Dependence of Kinetic Isotope Effects	4
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Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	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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Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	4
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	3
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Mechanism of the desulfurization route of the reduction of SO₂ on carbons. Dimerization of Disulfur and Tetrasulfur	3
Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations	3
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	3
Theoretical investigations on N₂H₅N₅/PDO cocrystal via a first‐principles study	3
Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	3
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	3
Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell	3
Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	3
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Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	3
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A comprehensive theoretical analysis on the intermolecular hydrogen bond interactions with the Lewis bases having multiple hydrogen bonding abilities	3
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Computational Insight to Stereochemical Control on Conjugate Addition of Pyrroloalkenyl Thiol on Activated Alkyne	3
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Density functional theory for exploration of chemical reactivity: Successes and limitations	3
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Effect of N, S atoms on the mechanisms of H‐transfer for five‐membered nitrogen‐containing heterocycles	3
Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	3
DFT investigations on the mechanisms and kinetics for the DMS + O₃ reaction	3
A G4 approach to computing the Hammett substituent constants σ_p, σ_m, σ⁻, σ⁺, and σ⁺_m	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
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Theoretical insights into effects of solvent polarity on excited‐state N–H proton transfer behavior for a new fluorophore of 3‐tosylamino‐N‐cyclohexylphthalimide	3
Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	3
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	3
Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	3