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 2021-07-01 to 2025-07-01.)

Article	Citations
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Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	19
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	19
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	19
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	19
An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	18
My first publication	16
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	15
Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition	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	13
Computational insight into networking H‐bonds in open and cyclic forms of glucose	13
Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	13
Reaction of N‐Allenyl‐1H‐Pyrrole‐2‐Yl‐Carbaldehydes With Hydroxylamine: A Quantum Chemical Insight Into the Mechanism and Substituent Influence	12
Hamiltonian chemical kinetics for studying roaming in formaldehyde dissociation: Linear and nonlinear models	12

Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	12
Mechanistic insights on the radical scavenging activity of oat avenanthramides	12
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Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	10
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	9
Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	9
Solvent effect on cycloaddition of C₂₀ nanofullerene with indoline‐2‐one, at density functional theory	9
Cooperativity and topological hydrogen bonding in aromatic diol complexes	9
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	9
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	8
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	8
Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study	8
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	8
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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
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	7
Non‐statistical dynamics for the allene oxide to cyclopropanone conversion	7
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	7
Ligand effect on the stability, reactivity, and acidity of imidazolium systems	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
Computational studies on exothermic carbon–carbon bond cleavages	7
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	7
Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach	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	6
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	6
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Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	6
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	6
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	6
Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes	6
Hierarchical Molecular Structure–Based Method to Estimate the Normal Boiling Point of Aliphatic Oxygen‐Containing Organic Compounds	6
An unexpected isomerisation of Isoquinuclidines	5
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A study on the aromaticity and ring currents of polycyclic neutral oxocarbon isomers	5
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Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein	5
Proton transfer theoretical study catalyzed by 5‐chlorouracil	5
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	5
Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds	5
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	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
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Pentazole (N₅H) as a possible catalyst for CO₂ activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies	5
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	5
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	5
On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	5

Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines	5
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	5
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On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	5
Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	5
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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Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag₂CO₃: A DFT investigation	4
Solvent effect on adsorption of benzylidene oxindole to C₂₀ nanocage: A DFT approach	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
Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	4
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Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
Reaction of electrons trapped in cryogenic matrices with benzophenone	4
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	4
Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	4
The Fundamental Origin of the Polar Contribution to Heat Capacity Changes in Hydration in an Aqueous Solution	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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Finding the right balance between tertiary amine steric effect and solvent polarity for the regioselectivity and kinetics of epichlorohydrin acetolysis	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
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Computational Insight to Stereochemical Control on Conjugate Addition of Pyrroloalkenyl Thiol on Activated Alkyne	3
A comprehensive theoretical analysis on the intermolecular hydrogen bond interactions with the Lewis bases having multiple hydrogen bonding abilities	3
Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	3
Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	3
Direct dynamics simulation of the thermal O(³P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	3
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	3
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	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
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Density functional theory for exploration of chemical reactivity: Successes and limitations	3
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Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
Machine Learning Enabling the Prediction of Activation Energies of SPAAC	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
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	3
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Cyclic and linear germylenes as ligands: DFT study	3
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	3
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
A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	3
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Theoretical investigations on N₂H₅N₅/PDO cocrystal via a first‐principles study	3
Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	3
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An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking	3
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	3
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	3
Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle	3
Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell	3
Theoretical investigation on the gas phase reaction mechanism of methanol with Sn and Pb in sludge incineration	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
Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	3
A G4 approach to computing the Hammett substituent constants σ_p, σ_m, σ⁻, σ⁺, and σ⁺_m	3
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
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Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations	3
Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3