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 2021-05-01 to 2025-05-01.)

Article	Citations
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My first publication	41
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	21
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Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	20
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
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Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition	17
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An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	15
Computational insight into networking H‐bonds in open and cyclic forms of glucose	14
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The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	14
Hamiltonian chemical kinetics for studying roaming in formaldehyde dissociation: Linear and nonlinear models	14
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	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
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Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	12
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Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	12
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Mechanistic insights on the radical scavenging activity of oat avenanthramides	11
Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	10
Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	10
Cooperativity and topological hydrogen bonding in aromatic diol complexes	10
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	9
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	9
Solvent effect on cycloaddition of C₂₀ nanofullerene with indoline‐2‐one, at density functional theory	9
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Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	8
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	8
Computational studies on exothermic carbon–carbon bond cleavages	7
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	7
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	7
Theoretical Study on ESIPT for NHBQ‐NO₂ and NHBQ‐NH₂: A DFT/TDDFT Study	7
Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes	7
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Determination and application of the excited‐state substituent constants of pyridyl and substituted phenyl groups	6
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	6
Effect of external electric field on hexadiene homolog C₆H₆(SiF₂)₃	6
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	6
Effects of Brønsted acid cocatalysts on the activities and selectivities of charge‐enhanced thiourea organocatalysts in Friedel–Crafts and oxa‐Pictet–Spengler reactions	6
Non‐statistical dynamics for the allene oxide to cyclopropanone conversion	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
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	6
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	6
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	6
On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	5
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	5
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Theoretical insights of solvent effect on tautomerism, stability, and electronic properties of 6‐ketomethylphenanthridine	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
Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines	5
An unexpected isomerisation of Isoquinuclidines	5
A study on the aromaticity and ring currents of polycyclic neutral oxocarbon isomers	5
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	5
Ligand effect on the stability, reactivity, and acidity of imidazolium systems	5
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	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
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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	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
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	5
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	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	4
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Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	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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Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag₂CO₃: A DFT investigation	4
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Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	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
Calculation of the Energy of Intramolecular Hydrogen Bonds Using the Clipping Method: The Case of ω‐X‐1‐Alkanols, X(CH₂)_nOH	4
Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein	4
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On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	4
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Reaction of electrons trapped in cryogenic matrices with benzophenone	4
Mechanisms of Diels‐Alder reactions between pyridines and dienophiles: A DFT investigation	4
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
Pentazole (N₅H) as a possible catalyst for CO₂ activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies	4
Proton transfer theoretical study catalyzed by 5‐chlorouracil	4
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	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
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	3
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	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
Theoretical investigations on N₂H₅N₅/PDO cocrystal via a first‐principles study	3
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Machine Learning Enabling the Prediction of Activation Energies of SPAAC	3
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Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	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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An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking	3
Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3
Direct dynamics simulation of the thermal O(³P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	3
A comprehensive theoretical analysis on the intermolecular hydrogen bond interactions with the Lewis bases having multiple hydrogen bonding abilities	3
Solvent effect on adsorption of benzylidene oxindole to C₂₀ nanocage: A DFT approach	3
Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	3
Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle	3
Cyclic and linear germylenes as ligands: DFT study	3
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Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	3
Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	3
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Antioxidant and anticancer properties of plant‐based bioactive flavonoids cardamonin and alpinetin: A theoretical insight from ^•OOH antiradical and Cu (II) chelation mechanisms	3
Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations	3
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Density functional theory for exploration of chemical reactivity: Successes and limitations	3
Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	3
A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	3
Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	3
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	3
Theoretical investigation on the gas phase reaction mechanism of methanol with Sn and Pb in sludge incineration	3
Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell	3
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