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 2020-11-01 to 2024-11-01.)

Article	Citations
Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells	65
Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications	57
Insights into end‐capped modifications effect on the photovoltaic and optoelectronic properties of S‐shaped fullerene‐free acceptor molecules: A density functional theory computational study for organ	34
Preparation, spectroscopic study of Schiff base derived from dopamine and metal Ni(II), Pd(II), and Pt(IV) complexes, and activity determination as antioxidants	33
Electrophilicity and nucleophilicity scales at different DFT computational levels	29
Noncovalent interactions: A brief account of a long history	27
Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective	25
Adsorption of methylene blue onto sugarcane bagasse‐based adsorbent materials	25
Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analy	21
Interaction of metformin hydrochloride with ionic surfactants in aqueous and NaCl solution: Effect of temperatures and compositions	19
An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking	17
Promising iron(II) complexes of curcumins: designing, density functional theory, and molecular docking	17
An insight of novel eutectic mixture between thiazolidine‐2,4‐dione and zinc chloride: Temperature‐dependent density functional theory approach	17
Quantitative comparison of the actual antioxidant activity of Vitamin C, Vitamin E, and NADH	17
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	16
Dynamic effects on organic reactivity—Pathways to (and from) discomfort	15
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	15
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	14
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	14
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	13
Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes	13
Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C₂₀ and its C_20‐nAl_n heterofullerene analogous (n = 1–5) using DFT	13
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	13
Cibalackrot‐type compounds: Stable singlet fission materials with aromatic ground state and excited state	12
Boron difluoride hydrazone (BODIHY) complexes: A new class of fluorescent molecular rotors	12

Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	11
Metal‐free Kinugasa reaction catalyzed by external electric field	11
Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	11
Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell	11
DABCO as a potential catalyst for the CO₂ fixation: A density functional theory and ab initio molecular dynamics study	10
Synthesis, optical nonlinear properties, and all‐optical switching of curcumin analogues	10
A DFT study on the mechanism of the formation of 1,4,2,3‐dithiadiazinanes by head‐to‐head [3 + 3] cyclodimerization of thiocarbonylS‐imides	10
Variation in electrophilicity on electronic excitation	10
Thermodynamic analysis of micelles formation of anionic surfactant SDS in the presence of aqueous and aqueous solution of ionic liquid 1‐butyl‐3‐methylimidazolium chloride	10
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	9
On the empirical scales of organic solvents established using probe/homomorph pairs	9
A DFT approach toward designing selenophene‐based unfused small molecule acceptors by end‐capped modification for improving the photovoltaic performance of organic solar cells	8
Text‐based representations with interpretable machine learning reveal structure–property relationships of polybenzenoid hydrocarbons	8
Deciphering the fluorescence quenching mechanism of a flavonoid drug following interaction with human hemoglobin	8
Comparative studies of the noncovalent interactions in the single‐crystal packing of pyrene, pyrene‐4,5‐dione, and pyrene‐4,5,9,10‐tetraone	8
Ultrasonic assisted preparation of some new zinc complexes of a new tetradentate Schiff base ligand: thermal analyses data, antimicrobial and DNA cleavage potential	8
Pentazole (N₅H) as a possible catalyst for CO₂ activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies	8
The effect of zero‐point energy in simulating organic reactions with post‐transition state bifurcation	8
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	8
Substituent effects of fused Hammick germylenes: Estimating the stability and reactivity using density functional theory	7
Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	7
Electronic and optical properties of lead‐free double perovskites A₂BCl₆ (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study	7
Capture of CO₂ by novel diiodo‐N,N‐imidazoliumvinylidene: A theoretical quest	7
Density functional estimation of hydride and proton affinities of substituted allenes and heteroallenes	6
Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells	6
Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	6
Electronegativity: A continuing enigma	6
Influence of substituent and push‐pull effect on the chemical shifts of the carbon in bridging bond of 1‐furyl/thienyl‐2‐arylethylene	6
Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards dye sensitised solar cells application	6
Computational exploration of the 1,3‐dipolar cycloaddition reaction of 7‐isopropylidenebenzonorbornadiene with nitrile oxide and cyclic nitrone derivatives	6
Investigation analysis of optoelectronic and structural properties of cis‐ and trans‐structures of azo dyes: density functional theory study	6
Local anesthetics transfer relies on pH differences and affinities toward lipophilic compartments	6
Machine learning‐assisted study of correlation between post‐transition‐state bifurcation and initial phase information at the ambimodal transition state	5
Metal‐free catalytic activation and borylation of the ––H bond of 1‐methyl pyrrole using adamantane‐derived aminoborane frustrated Lewis pairs: A density functional theory study	5
Revisiting the photochemistry 2,5‐dihydroxy benzoic acid (gentisic acid): Solvent and pH effect	5
Theoretical study on N‐oxide pentazolate high‐energy‐density materials: Toward excellent energetic performance and good stability	5
Computational analysis of peroxyl radical scavenging capacity of coumestrol: insights into kinetics and reaction mechanisms	5
Identifying the role of excited‐state proton transfer and photoinduced electron transfer in detecting hypochlorous acid for a benzothiazole‐based colorimetric fluorescent probe	5
A new insight into the push‐pull effect of substituents via the stilbene‐like model compounds	5
Free‐radical catalyzed oxidation reactions with cyclohexene and cyclooctene with peroxides as initiators	5
Metameric Brooker's versus Reichardt's zwitterions: Conformational metamorphosis on optoelectronic properties, using coupled‐perturbed and finite field theories	5
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	5
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	5
Competition between the stabilizing effects of saturated alkyl substituents and pi bonds on complexes of silver ion (Ag⁺) with alkenes	5
DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin	5
Self‐assembled supramolecular organogels of perylene diimide derivatives	5
A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone	5
Theoretical kinetic studies of ethynyl radical with n‐butane	5
Spectroscopic characterization for new model from Schiff base and its complexes	4
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	4

Lactic acid photochemistry following excitation of S₀ to S₁ at 220 to 250 nm	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	4
The effects of solvent nature and steric hindrance on the reactivity, mechanism and selectivity of the cationic imino‐Diels–Alder cycloaddition reaction between cationic 2‐azadienes and arylpropene	4
Better performances of benzene‐based over thiophene‐based aromatic anionic donors: Computational studies on metameric conformational selectivity and hyperpolarizability of organic inner salts	4
Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes	4
Synthesis, structure, Hirshfeld surface, DFT, and molecular docking studies of a new organic cocrystal: creatinine:2,3‐pyridinedicarboxylic acid	4
Theoretical study on excited state intramolecular proton transfer mechanism of thiazole complex in different kinds of solvents	4
Computational study on the reduction and solvolysis of triplet chlorobenzenes	4
Mechanistic insights on the radical scavenging activity of oat avenanthramides	4
Multiconformer transition state theory rate constant and branching ratios for the OH‐initiated reaction of CH₃OCF₂CHF₂ and its primary product, HC(O)OCF₂CHF	4
Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory	4
Synthesis of nitrophenyl and fluorophenyl azides and diazides by S_NAr under phase‐transfer or microwave irradiation: Fast and mild methodologies to prepare photoaffinity labeling, crosslink	4
Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes	4
Recognition of monocarboxylic acids by imidazole‐containing receptors	4
Photolysis and thermolysis of (iodomethyl)cyclopropane: Rapid ring opening of cyclopropylcarbinyl via heavy‐atom tunneling?	4
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	4
Regio‐, stereo‐, and site‐selectivities of 1,3‐dipolar Cycloaddition reaction of benzonitrile oxide with unsymmetrically substituted norbornenes and norbornadienes: A computational study	4
Synthesis, photophysical, and theoretical studies on π‐conjugated copolymers based on benzothiadiazole and cyanopyridine acceptor moieties along with other π‐bridge units	4
On the temperature‐dependent isomerization of all‐trans‐1,6‐diphenyl‐1,3,5‐hexatriene in solution: A reappraisal	4
Stereoelectronic effects: Perlin effects in cyclohexane‐derived compounds	4
The effect of intramolecular hydrogen bond on the ultraviolet absorption of bi‐aryl Schiff bases	4
Exploring influence of fluorine substitution on the strength and nature of halogen bond between iodobenzene and hydrogen cyanide	4
Alanine serine cysteine transporter (ASCT) substrate binding site properties probed with hydroxyhomoserine esters	4
First principles study of the optical response of Au₈ cluster conjugated with methionine, tryptophan, and tryptophyl‐methionine dipeptide	3
Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein	3
Gibbs energies of activation for reacting systems with multiple reactant‐state and transition‐state conformations	3
Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions	3
Hydrogen bonding probes electron density variations at the basic center in substituted alkyl benzoates: Theory and experiment	3
New indolo[1,2‐c]quinazolines for single‐crystal field‐effect transistor: A united experimental and theoretical studies	3
Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism	3
Mechanisms of Ssp³–H functionalization of thiolacetic acid: A density functional theory investigation	3
Not all acid sites are created equal: Alkene isomerization and dimerization occur on separate sites on Amberlyst®15 catalyst	3
Ligand effect on the stability, reactivity, and acidity of imidazolium systems	3
Charge‐activated TADDOLs: Recyclable organocatalysts for asymmetric (hetero‐)Diels–Alder reactions	3
Spirocyclization enhances the Diels–Alder reactivities of geminally substituted cyclopentadienes and 4H‐pyrazoles	3
Experimental and theoretical study of optical properties of pyrromethene (PM‐597) laser dye in binary eco‐friendly solvent	3
The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation	3
The effects of halogen substituents on structure, stability, and electronic properties of bicyclo[1.1.1]pentanylene at density functional theory	3
The effects of using an ionic liquid as a solvent for a reaction that proceeds through a phenonium ion	3
Synthesis, crystal structure, photoisomerization, and DFT studies of novel azo compounds based on imidazole	3
Effect of Cucurbit[7]uril on contrasting binding with flavonoids: Insights from spectroscopy and calorimetric studies	3
Reaction of hydroxyl radical with arenes in solution—On the importance of benzylic hydrogen abstraction	3
Structure, bonding, and interaction with molecular hydrogen of the β‐D‐glucopyranose―silver+ (1:1) complex	3
Theoretical investigations on the reactions of criegee intermediates with SO₂ to form SO₃	3
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	3
Study of volumetric, viscometric, and aggregation properties of losartan potassium and its interaction with amino acids and cetyltrimethylammonium bromide in aqueous solution	3
A theoretical study on blue‐green phosphorescent iridium (III) complexes with low‐efficiency roll‐off properties	3
A G4 approach to computing the Hammett substituent constants σ_p, σ_m, σ⁻, σ⁺, and σ⁺_m	3
Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	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
Investigation of the complexation behavior of polyethylene oxide with surfactant ternary mixture: Conductometry	3
Synthesis, anticancer evaluation, and molecular docking study of novel 4‐hydroxybenzo[h][1,6]naphthyridine‐2,5‐dione derivatives	3
Using DP4+ probability for structure elucidation of sesquiterpenic lactones: The case of (−)‐Istanbulin A	3
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	3
Quest of Schiff bases as corrosion inhibitors: A first principle approach	3
Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study	3
Gas‐phase experimental and computational studies of human hypoxanthine‐guanine phosphoribosyltransferase substrates: Intrinsic properties and biological implications	3
The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups	3
Autocatalyzed oxidation of d‐glucitol by alkaline copper (III) periodate complex: A kinetic and mechanistic approach	3
On the road to stable, isolable [4]cumulenes: Reactivity and cyclization reactions	3
Effect of external electric field on hexadiene homolog C₆H₆(SiF₂)₃	3
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	3
Organic triplets as free radical pairs: Everything old is new again	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
Morphologically controlled synthesis, characterization, and applications of molybdenum oxide (MoO₃) nanoparticles	3
Solvent‐polarity‐dependent excited‐state behaviors for 2‐(2‐hydroxyphenyl) benzothiazole‐5‐(9H‐carbazol‐9‐yl)phenol fluorophore: A theoretical study	3
Direct dynamics simulation of the thermal O(³P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	3