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 2020-05-01 to 2024-05-01.)

Article	Citations
Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells	87
Learning how to fine‐tune diradical properties by structure refinement	60
Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells	57
Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications	49
Recent advances and attempts in synthesis of conjugated nanobelts	47
Role of carbonate electrolytes on interaction of quinolone drug with anionic surfactant at various temperatures: A conductometric study	31
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	30
Preparation, spectroscopic study of Schiff base derived from dopamine and metal Ni(II), Pd(II), and Pt(IV) complexes, and activity determination as antioxidants	28
Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective	22
Unveiling the high reactivity of strained dibenzocyclooctyne in [3 + 2] cycloaddition reactions with diazoalkanes through the molecular electron density theory	21
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	19
Adsorption of methylene blue onto sugarcane bagasse‐based adsorbent materials	19
Lewis acids and bases as molecular dopants for organic semiconductors	19
Promising iron(II) complexes of curcumins: designing, density functional theory, and molecular docking	17
Photocatalytic degradation of basic blue dye using zinc nanoparticles decorated graphene oxide nanosheet	17
Noncovalent interactions: A brief account of a long history	17
An insight of novel eutectic mixture between thiazolidine‐2,4‐dione and zinc chloride: Temperature‐dependent density functional theory approach	16
Quantitative comparison of the actual antioxidant activity of Vitamin C, Vitamin E, and NADH	16
Interaction of metformin hydrochloride with ionic surfactants in aqueous and NaCl solution: Effect of temperatures and compositions	16
An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking	16
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	14
Electrophilicity and nucleophilicity scales at different DFT computational levels	13
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	13
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	13
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	12
Design, synthesis, characterization, and in vitro cytotoxic activity evaluation of 1,2‐disubstituted benzimidazole compounds	12
Molecular modeling approach for designing of amino‐derived anti‐Alzheimer agents: A computational study	12
Studies of electric, dielectric properties, and conduction mechanism of {(C₂H₁₀N₂)(MnCl (NCS)₂)₂}_n polymer	12
Dynamic effects on organic reactivity—Pathways to (and from) discomfort	11
Cibalackrot‐type compounds: Stable singlet fission materials with aromatic ground state and excited state	11
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	11
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	10
Boron difluoride hydrazone (BODIHY) complexes: A new class of fluorescent molecular rotors	10
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	9
On the empirical scales of organic solvents established using probe/homomorph pairs	9
Variation in electrophilicity on electronic excitation	9
On the peroxyl radical scavenging ability of β‐sitosterol in lipid media: A theoretical study	9
A DFT study on the mechanism of the formation of 1,4,2,3‐dithiadiazinanes by head‐to‐head [3 + 3] cyclodimerization of thiocarbonyl S‐imides	9
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	9
DABCO as a potential catalyst for the CO₂ fixation: A density functional theory and ab initio molecular dynamics study	8
Spectroscopic characterization for new complexes with 2,2′‐(5,5‐dimethylcyclohexane‐1,3‐diylidene)bis(azan‐1‐yl‐1‐ylidene)dibenzoic acid	8
A novel diarylethene‐based fluorescence sensor with a benzohydrazide unit for the detection of Zn²⁺	8
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	8
Metal‐free Kinugasa reaction catalyzed by external electric field	8
Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell	8
Pentazole (N₅H) as a possible catalyst for CO₂ activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies	7
Ultrasonic assisted preparation of some new zinc complexes of a new tetradentate Schiff base ligand: thermal analyses data, antimicrobial and DNA cleavage potential	7
Comparative studies of the noncovalent interactions in the single‐crystal packing of pyrene, pyrene‐4,5‐dione, and pyrene‐4,5,9,10‐tetraone	7
Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	7
Substituent effects of fused Hammick germylenes: Estimating the stability and reactivity using density functional theory	7
Mechanisms of Csp²–H functionalization of aldehydes with triplet O₂ catalyzed by NHPI: A density functional theory investigation	7
The effect of zero‐point energy in simulating organic reactions with post‐transition state bifurcation	6
Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards dye sensitised solar cells application	6
Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	6
Deciphering the fluorescence quenching mechanism of a flavonoid drug following interaction with human hemoglobin	6
Text‐based representations with interpretable machine learning reveal structure–property relationships of polybenzenoid hydrocarbons	6
Local anesthetics transfer relies on pH differences and affinities toward lipophilic compartments	6
Cover Image	6
Computational exploration of the 1,3‐dipolar cycloaddition reaction of 7‐isopropylidenebenzonorbornadiene with nitrile oxide and cyclic nitrone derivatives	6
On the solvent‐ and temperature‐driven stereoselectivity of the Diels–Alder cycloaddition reactions of furan with maleic anhydride and maleimide	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
Density functional estimation of hydride and proton affinities of substituted allenes and heteroallenes	6
Synthesis, optical nonlinear properties, and all‐optical switching of curcumin analogues	6
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	6
Investigation analysis of optoelectronic and structural properties of cis‐ and trans‐structures of azo dyes: density functional theory study	6
A new insight into the push‐pull effect of substituents via the stilbene‐like model compounds	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
A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone	5
Self‐assembled supramolecular organogels of perylene diimide derivatives	5
Effects of the functional groups amino and nitro on the reactivity of benzoxazoles and comparison with homologous benzothiazoles	5
Capture of CO₂ by novel diiodo‐N,N‐imidazoliumvinylidene: A theoretical quest	5
DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin	5
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	5
Electronegativity: A continuing enigma	5

Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory	4
Photolysis and thermolysis of (iodomethyl)cyclopropane: Rapid ring opening of cyclopropylcarbinyl via heavy‐atom tunneling?	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
Regio‐, stereo‐, and site‐selectivities of 1,3‐dipolar Cycloaddition reaction of benzonitrile oxide with unsymmetrically substituted norbornenes and norbornadienes: A computational study	4
Exploring influence of fluorine substitution on the strength and nature of halogen bond between iodobenzene and hydrogen cyanide	4
Synthesis, photophysical, and theoretical studies on π‐conjugated copolymers based on benzothiadiazole and cyanopyridine acceptor moieties along with other π‐bridge units	4
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	4
A study on the aromaticity and conjugation pathways of diheterodiazuliporphyrins and their dications	4
The influence of amino substituents on the signal‐output, selectivity, and sensitivity of a hydroxyaromatic 1,2,3‐triazolyl chemosensor for anions—A structure–property relationship investigation	4
Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	4
Free‐radical catalyzed oxidation reactions with cyclohexene and cyclooctene with peroxides as initiators	4
Computational study on the reduction and solvolysis of triplet chlorobenzenes	4
Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes	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
Alanine serine cysteine transporter (ASCT) substrate binding site properties probed with hydroxyhomoserine esters	4
On the temperature‐dependent isomerization of all‐trans‐1,6‐diphenyl‐1,3,5‐hexatriene in solution: A reappraisal	4
Theoretical study on excited state intramolecular proton transfer mechanism of thiazole complex in different kinds of solvents	4
Visible light‐induced photodeoxygenation of polycyclic selenophene Se‐oxides	4
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	4
Optoelectronically active luminescent valine‐substituted perylene diimide: structure‐property correlation via spectroscopic and density functional approaches	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
Modulating excited‐state intramolecular proton transfer of 2‐(5‐(4‐carboxyphenyl)‐2‐hydroxyphenyl)benzothiazole depending on substituents: A DFT/TD‐DFT study	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
Computational analysis of peroxyl radical scavenging capacity of coumestrol: insights into kinetics and reaction mechanisms	4
The effect of intramolecular hydrogen bond on the ultraviolet absorption of bi‐aryl Schiff bases	3
Lactic acid photochemistry following excitation of S₀ to S₁ at 220 to 250 nm	3
Autocatalyzed oxidation of d‐glucitol by alkaline copper (III) periodate complex: A kinetic and mechanistic approach	3
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	3
Revisiting the photochemistry 2,5‐dihydroxy benzoic acid (gentisic acid): Solvent and pH effect	3
Recognition of monocarboxylic acids by imidazole‐containing receptors	3
Impact of polycyclic aromatic hydrocarbons and heteroatomic bridges (N, S, and O) on optoelectronic properties of 1,3,5‐triazine derivatives: A computational insight	3
Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes	3
A G4 approach to computing the Hammett substituent constants σ_p, σ_m, σ⁻, σ⁺, and σ⁺_m	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
Identifying the role of excited‐state proton transfer and photoinduced electron transfer in detecting hypochlorous acid for a benzothiazole‐based colorimetric fluorescent probe	3
Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions	3
Theoretical investigation of excited state charge and proton transfer mechanism for the novel 10‐methyl‐indolo[2,3‐a]‐indolo[2,3‐a′]acridone molecule	3
Synthesis, crystal structure, photoisomerization, and DFT studies of novel azo compounds based on imidazole	3
Direct dynamics simulation of the thermal O(³P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	3
Gas‐phase experimental and computational studies of human hypoxanthine‐guanine phosphoribosyltransferase substrates: Intrinsic properties and biological implications	3
Augmented Hückel molecular orbital model of π‐electron systems: from topology to metric. I. General theory	3
Regio‐, enantio‐, peri‐, and stereo‐selectivities of the reactions of five‐membered cyclodiene derivatives with itaconic anhydride toward the formation of norbornene lactones	3
The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups	3
Reaction of hydroxyl radical with arenes in solution—On the importance of benzylic hydrogen abstraction	3
Influence of H‐bonds on acidity of deoxy‐hexose sugars	3
A deeper computational look at Mumm rearrangement: Evaluation of substituent, solvent, and temperature effects	3
Charge‐activated TADDOLs: Recyclable organocatalysts for asymmetric (hetero‐)Diels–Alder reactions	3
Unraveling the effect of fluorine substitution on the hydrogen bonding interaction in the complexes of fluorosubstituted pyridines and acetic acid	3
Ligand effect on the stability, reactivity, and acidity of imidazolium systems	3
Organic triplets as free radical pairs: Everything old is new again	3
Investigation of the complexation behavior of polyethylene oxide with surfactant ternary mixture: Conductometry	3
Quest of Schiff bases as corrosion inhibitors: A first principle approach	3
Competition between the stabilizing effects of saturated alkyl substituents and pi bonds on complexes of silver ion (Ag⁺) with alkenes	3
Spectroscopic and computational evidence for the concerted mechanism of the Wagner‐Jauregg reaction	3
New indolo[1,2‐c]quinazolines for single‐crystal field‐effect transistor: A united experimental and theoretical studies	3
Theoretical kinetic studies of ethynyl radical with n‐butane	3
Stereoelectronic effects: Perlin effects in cyclohexane‐derived compounds	3
Spectroscopic characterization for new model from Schiff base and its complexes	3
Mechanisms of Ssp³–H functionalization of thiolacetic acid: A density functional theory investigation	3
Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism	3
Dynamics of the mixtures of fullerene‐60 and aromatic solvents: A molecular dynamics approach	3
Hydrogen bonding probes electron density variations at the basic center in substituted alkyl benzoates: Theory and experiment	3
Not all acid sites are created equal: Alkene isomerization and dimerization occur on separate sites on Amberlyst®15 catalyst	3
Hydrophobicity and self‐association (micellization) of bile salts with a lactone or lactam group in a steroid skeleton	3
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	3
A theoretical study on blue‐green phosphorescent iridium (III) complexes with low‐efficiency roll‐off properties	3
Synthesis, structure, Hirshfeld surface, DFT, and molecular docking studies of a new organic cocrystal: creatinine:2,3‐pyridinedicarboxylic acid	3
Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	3
Solvent‐polarity‐dependent excited‐state behaviors for 2‐(2‐hydroxyphenyl) benzothiazole‐5‐(9H‐carbazol‐9‐yl)phenol fluorophore: A theoretical study	3
Fluoride anion sensing mechanism of 2‐(quinolin‐2‐yl)‐3‐hydroxy‐4H‐chromen‐4‐one chemosensor based on inhibition of excited state intramolecular ultrafast proton transfer	3
Theoretical study on N‐oxide pentazolate high‐energy‐density materials: Toward excellent energetic performance and good stability	3
Crystal structure and homopolar dihydrogen interactions in propano‐bridged indigo	3
Mechanistic insights on the radical scavenging activity of oat avenanthramides	3