Journal of Physical Organic Chemistry

Article	Citations
Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells	84
Learning how to fine‐tune diradical properties by structure refinement	58
Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells	53
Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications	47
Recent advances and attempts in synthesis of conjugated nanobelts	45
Role of carbonate electrolytes on interaction of quinolone drug with anionic surfactant at various temperatures: A conductometric study	30
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	26
Preparation, spectroscopic study of Schiff base derived from dopamine and metal Ni(II), Pd(II), and Pt(IV) complexes, and activity determination as antioxidants	25
Unveiling the high reactivity of strained dibenzocyclooctyne in [3 + 2] cycloaddition reactions with diazoalkanes through the molecular electron density theory	21
Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective	21
Lewis acids and bases as molecular dopants for organic semiconductors	19
Adsorption of methylene blue onto sugarcane bagasse‐based adsorbent materials	18
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	17
Promising iron(II) complexes of curcumins: designing, density functional theory, and molecular docking	17
Quantitative comparison of the actual antioxidant activity of Vitamin C, Vitamin E, and NADH	16
An insight of novel eutectic mixture between thiazolidine‐2,4‐dione and zinc chloride: Temperature‐dependent density functional theory approach	15
An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking	15
Interaction of metformin hydrochloride with ionic surfactants in aqueous and NaCl solution: Effect of temperatures and compositions	15
Noncovalent interactions: A brief account of a long history	15
Photocatalytic degradation of basic blue dye using zinc nanoparticles decorated graphene oxide nanosheet	14
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	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
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	13
Design, synthesis, characterization, and in vitro cytotoxic activity evaluation of 1,2‐disubstituted benzimidazole compounds	12
Electrophilicity and nucleophilicity scales at different DFT computational levels	12

The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	12
Molecular modeling approach for designing of amino‐derived anti‐Alzheimer agents: A computational study	12
Dynamic effects on organic reactivity—Pathways to (and from) discomfort	10
Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes	10
Studies of electric, dielectric properties, and conduction mechanism of {(C2H10N2)(MnCl (NCS)2)2}n polymer	10
Variation in electrophilicity on electronic excitation	9
Cibalackrot‐type compounds: Stable singlet fission materials with aromatic ground state and excited state	9
Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20 and its C20‐nAln heterofullerene analogous (n = 1–5) using DFT	9
Structural considerations for charge‐enhanced Brønsted acid catalysts	9
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
Designing of PC31BM‐based acceptors for dye‐sensitized solar cell	8
Metal‐free Kinugasa reaction catalyzed by external electric field	8
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	8
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	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	7
Correlation analysis of solvent effects on solvolysis rates: What can the empirical parameters of solvents actually say?	7
Boron difluoride hydrazone (BODIHY) complexes: A new class of fluorescent molecular rotors	7
Substituent effects of fused Hammick germylenes: Estimating the stability and reactivity using density functional theory	7
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	7
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	7
DABCO as a potential catalyst for the CO2 fixation: A density functional theory and ab initio molecular dynamics study	7
On the empirical scales of organic solvents established using probe/homomorph pairs	7
Investigation analysis of optoelectronic and structural properties of cis‐ and trans‐structures of azo dyes: density functional theory study	6
Text‐based representations with interpretable machine learning reveal structure–property relationships of polybenzenoid hydrocarbons	6
Ultrasonic assisted preparation of some new zinc complexes of a new tetradentate Schiff base ligand: thermal analyses data, antimicrobial and DNA cleavage potential	6
Detailing the elementary stages in the oxirane ring opening reactions with carboxylic acids catalyzed by tertiary amines	6
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	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
Local anesthetics transfer relies on pH differences and affinities toward lipophilic compartments	6
Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards dye sensitised solar cells application	6
Synthesis, optical nonlinear properties, and all‐optical switching of curcumin analogues	6
Deciphering the fluorescence quenching mechanism of a flavonoid drug following interaction with human hemoglobin	6
Pentazole (N5H) as a possible catalyst for CO2 activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies	6
On the peroxyl radical scavenging ability of β‐sitosterol in lipid media: A theoretical study	6
Density functional estimation of hydride and proton affinities of substituted allenes and heteroallenes	6
Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	6
Computational exploration of the 1,3‐dipolar cycloaddition reaction of 7‐isopropylidenebenzonorbornadiene with nitrile oxide and cyclic nitrone derivatives	6
A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone	5
Electronegativity: A continuing enigma	5
DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin	5
The effect of zero‐point energy in simulating organic reactions with post‐transition state bifurcation	5
Creatinine recognition using designed synthetic receptors	5
Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	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
Capture of CO2 by novel diiodo‐N,N‐imidazoliumvinylidene: A theoretical quest	5
Cover Image	5
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	5
Effects of the functional groups amino and nitro on the reactivity of benzoxazoles and comparison with homologous benzothiazoles	5

A new insight into the push‐pull effect of substituents via the stilbene‐like model compounds	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
Modulating excited‐state intramolecular proton transfer of 2‐(5‐(4‐carboxyphenyl)‐2‐hydroxyphenyl)benzothiazole depending on substituents: A DFT/TD‐DFT study	4
Theoretical study on excited state intramolecular proton transfer mechanism of thiazole complex in different kinds of solvents	4
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	4
Computational analysis of peroxyl radical scavenging capacity of coumestrol: insights into kinetics and reaction mechanisms	4
Visible light‐induced photodeoxygenation of polycyclic selenophene Se‐oxides	4
Free‐radical catalyzed oxidation reactions with cyclohexene and cyclooctene with peroxides as initiators	4
Photolysis and thermolysis of (iodomethyl)cyclopropane: Rapid ring opening of cyclopropylcarbinyl via heavy‐atom tunneling?	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
A study on the aromaticity and conjugation pathways of diheterodiazuliporphyrins and their dications	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
Self‐assembled supramolecular organogels of perylene diimide derivatives	4
Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes	4
Alanine serine cysteine transporter (ASCT) substrate binding site properties probed with hydroxyhomoserine esters	4
Computational study on the reduction and solvolysis of triplet chlorobenzenes	4
Mechanisms of Csp2–H functionalization of aldehydes with triplet O2 catalyzed by NHPI: A density functional theory investigation	4
Reaction of hydroxyl radical with arenes in solution—On the importance of benzylic hydrogen abstraction	3
Hydrogen bonding probes electron density variations at the basic center in substituted alkyl benzoates: Theory and experiment	3
Mechanisms of Ssp3–H functionalization of thiolacetic acid: A density functional theory investigation	3
A theoretical study on blue‐green phosphorescent iridium (III) complexes with low‐efficiency roll‐off properties	3
Hydrophobicity and self‐association (micellization) of bile salts with a lactone or lactam group in a steroid skeleton	3
Unraveling the effect of fluorine substitution on the hydrogen bonding interaction in the complexes of fluorosubstituted pyridines and acetic acid	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 σp, σm, σ−, σ+, and σ+m	3
Quest of Schiff bases as corrosion inhibitors: A first principle approach	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
Competition between the stabilizing effects of saturated alkyl substituents and pi bonds on complexes of silver ion (Ag+) with alkenes	3
Augmented Hückel molecular orbital model of π‐electron systems: from topology to metric. I. General theory	3
Theoretical investigation of para amino‐dichloro chalcone isomers, part I: A DFT structure—stability study	3
On the temperature‐dependent isomerization of all‐trans‐1,6‐diphenyl‐1,3,5‐hexatriene in solution: A reappraisal	3
Gas‐phase experimental and computational studies of human hypoxanthine‐guanine phosphoribosyltransferase substrates: Intrinsic properties and biological implications	3
Synthesis, photophysical, and theoretical studies on π‐conjugated copolymers based on benzothiadiazole and cyanopyridine acceptor moieties along with other π‐bridge units	3
Stereoelectronic effects: Perlin effects in cyclohexane‐derived compounds	3
Lactic acid photochemistry following excitation of S0 to S1 at 220 to 250 nm	3
Optoelectronically active luminescent valine‐substituted perylene diimide: structure‐property correlation via spectroscopic and density functional approaches	3
Organic triplets as free radical pairs: Everything old is new again	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
Revisiting the photochemistry 2,5‐dihydroxy benzoic acid (gentisic acid): Solvent and pH effect	3
Ligand effect on the stability, reactivity, and acidity of imidazolium systems	3
Solvent‐polarity‐dependent excited‐state behaviors for 2‐(2‐hydroxyphenyl) benzothiazole‐5‐(9H‐carbazol‐9‐yl)phenol fluorophore: A theoretical study	3
Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory	3
Direct dynamics simulation of the thermal O(3P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	3
Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	3
Spectroscopic characterization for new model from Schiff base and its complexes	3
Crystal structure and homopolar dihydrogen interactions in propano‐bridged indigo	3
Influence of H‐bonds on acidity of deoxy‐hexose sugars	3
Autocatalyzed oxidation of d‐glucitol by alkaline copper (III) periodate complex: A kinetic and mechanistic approach	3
The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups	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
Multiconformer transition state theory rate constant and branching ratios for the OH‐initiated reaction of CH3OCF2CHF2 and its primary product, HC(O)OCF2CHF	3
Exploring influence of fluorine substitution on the strength and nature of halogen bond between iodobenzene and hydrogen cyanide	3
Charge‐activated TADDOLs: Recyclable organocatalysts for asymmetric (hetero‐)Diels–Alder reactions	3
Dynamics of the mixtures of fullerene‐60 and aromatic solvents: A molecular dynamics approach	3
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	3
Recognition of monocarboxylic acids by imidazole‐containing receptors	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions	3
Theoretical study on N‐oxide pentazolate high‐energy‐density materials: Toward excellent energetic performance and good stability	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
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	3
The effect of intramolecular hydrogen bond on the ultraviolet absorption of bi‐aryl Schiff bases	3
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	3
Theoretical research on the direct carboxylation of benzene with CO2 catalyzed by different carbene‐CuOH compounds	2
Effects of solvents on the excited‐state intramolecular proton transfer in 3‐HTC	2
Mechanistic insights on the radical scavenging activity of oat avenanthramides	2
A density functional theory investigation on bis(diethylamino)cyclopropenylidene catalyzed synthesis of 1,4‐bifunctional compounds	2
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	2
Determination and application of the excited‐state substituent constants of pyridyl and substituted phenyl groups	2
A theoretical evaluation for new fused remote N‐heterocyclic silylenes (RNHSis) using density functional theory	2
Synthesis, structure, Hirshfeld surface, DFT, and molecular docking studies of a new organic cocrystal: creatinine:2,3‐pyridinedicarboxylic acid	2
An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	2
Exploration of trans‐2‐(azaarylsulfanyl)‐cyclohexanols as potential pH‐triggered conformational switches	2
Estimating the stability and reactivity of novel bicyclic germylenes at density functional theory	2
Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism	2
Developing new derivatives of 3‐X‐4‐hydroxy‐2(1H)‐quinolone as quinoline‐based chemosensors for detecting fluoride: Theoretical study on nucleophilicity and hydrogen‐bonding via various analyse	2
Synthesis, photophysical properties and DFT studies of pyrrolo[1,2‐a]quinoxaline hosted novel hole transporting molecules for perovskite solar cell (PSC)	2
Prediction of the kinetic stability of N‐alkyl‐X‐pyridinium ions in dichloromethane	2
Insights into the influence of functional groups on the properties of graphene from first‐principles calculations	2
Structural and physical properties of trichloroethylene under an external electric field	2

Cover Image	2
Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study	2
Investigation of the complexation behavior of polyethylene oxide with surfactant ternary mixture: Conductometry	2
The synthesis of pyrrole from C4‐olefinated isoxazole catalyzed by ruthenium: A density functional theory study	2
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	2
Engineering the packing structure of thioether‐ and sulfone‐substituted dibenzo[a,e]pentalenes by pentafluorophenyl substitution	2
Fluoride ion‐induced gas sensor based on the dipyrromethene boron difluoride derivative: A theoretical investigation	2
On the photophysics of a polyene dissolved in n‐alkanes when the temperature drops from 293 to 77 K	2
Excited‐state aromaticity and antiaromaticity special issue	2
Tautomeric and E‐Z equilibria of the herbicide clethodim in water and organic solvents: A nuclear magnetic resonance and theoretical study	2
New indolo[1,2‐c]quinazolines for single‐crystal field‐effect transistor: A united experimental and theoretical studies	2
Theoretical kinetic studies of ethynyl radical with n‐butane	2
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	2
A theoretical mechanistic study of [K ⊂ [2.2.2]]+ enantiomerization	2
On the mechanism of the Au(I)‐mediated addition of alkynes to anthranils to furnish 7‐acylindoles	2
Unveiling the dehydrogenation mechanism of dihydrogen‐bonded phenol‐borane‐dimethylamine complex in the ground and excited states	2
Effects of Brønsted acid cocatalysts on the activities and selectivities of charge‐enhanced thiourea organocatalysts in Friedel–Crafts and oxa‐Pictet–Spengler reactions	2
Predicting novel strong acids of plumbylene at theoretical levels	2
A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory	2
Effect of external electric field on hexadiene homolog C6H6(SiF2)3	2
Density functional theory studies on two novel poly‐nitrogen compounds: N5+N3− and N5+N5−	2
Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds	2
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	2
Anion receptors with 1,3,5‐triazacyclohexane and 1,4,7,10‐tetraazacyclododecane scaffolds	2
Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors	2
Antioxidant and anticancer properties of plant‐based bioactive flavonoids cardamonin and alpinetin: A theoretical insight from •OOH antiradical and Cu (II) chelation mechanisms	2
The optical spectra of DMAC‐based molecules for organic light‐emitting diodes: Hybrid‐exchange density functional theory study	2
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	2
Synthesis of nitrophenyl and fluorophenyl azides and diazides by SNAr under phase‐transfer or microwave irradiation: Fast and mild methodologies to prepare photoaffinity labeling, crosslink	2
Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations	2
Carbon disulfide solvent, helping to clarify the Stokes shift in diphenylpolyenes	2
First principles study of the optical response of Au8 cluster conjugated with methionine, tryptophan, and tryptophyl‐methionine dipeptide	2
Evidence that π‐ligand exchange reactions of chalcogen iranium ions proceed via Hückel pseudocoarctate transition states	2
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	2
Absorption and fluorescence spectra of conjugated polymers poly(propylene oxide)–poly(phenylene ethynylene) interpreted by Franck–Condon simulation	2
Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry	2
Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	2
Origin and turnaround of enantioselectivity in a chiral organocatalysed Diels‐Alder reaction: A mechanistic study	2
Gibbs energies of activation for reacting systems with multiple reactant‐state and transition‐state conformations	2
Synthesis, crystal structure, photoisomerization, and DFT studies of novel azo compounds based on imidazole	2
Effect of benzene ring on the excited‐state intramolecular proton transfer mechanisms of hydroxyquinoline derivatives	2
My first and my latest publication	2
A peroxo‐Mo(VI)/Mo(VI)‐mediated redox synthesis of quinazolin‐4(3H)‐ones and their aggregation‐induced emission property and mechanism	2
Experimental and theoretical study of optical properties of pyrromethene (PM‐597) laser dye in binary eco‐friendly solvent	2
Theoretical unraveling detailed excited state proton transfer mechanism for 2,5‐bis (benzoxazol‐2‐yl)thiophene‐3,4‐diol‐ethyl compound in different solvents	2
Identifying the role of excited‐state proton transfer and photoinduced electron transfer in detecting hypochlorous acid for a benzothiazole‐based colorimetric fluorescent probe	2
Solvent inhibition profiles and inverse solvent isotope effects for enzymatic methyl transfer catalyzed by nicotinamide N‐methyltransferase	2
Theoretical insights into effects of solvent polarity on excited‐state N–H proton transfer behavior for a new fluorophore of 3‐tosylamino‐N‐cyclohexylphthalimide	2
Understanding photoenolization of O‐methyl acetophenone, and its subsequent [4 + 2] and 1,4 addition of its photoproduct from an aromaticity perspective	2
Spirocyclization enhances the Diels–Alder reactivities of geminally substituted cyclopentadienes and 4H‐pyrazoles	2
Substituted ketenes offer exceptional carbon bases in gas phase: Computational study by density functional theory method	2
Augmented Hückel molecular orbital model of π‐electron systems: from topology to metric. II. Hydrocarbon and carbon molecules	2
Unveiling the effect of solvent polarity on the excited state intramolecular proton transfer and hydrogen bond mechanisms of DHP	1
Tunable photoionization chemical monitoring (TPI‐CM)—A means to probe molecular ion structures and monitor unimolecular processes through bimolecular ion–molecule reactions: Past, present, and future	1
Acidity enhancement of α‐carbon of beta diketones via hydroxyl substituents: A density functional theory study	1
A theoretical study of solvent effect on the excited state intramolecular proton transfer of 3‐hydroxyflavone	1
On the road to stable, isolable [4]cumulenes: Reactivity and cyclization reactions	1
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	1
Mechanisms of Diels‐Alder reactions between pyridines and dienophiles: A DFT investigation	1
Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle	1
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	1
Synthesis, anticancer evaluation, and molecular docking study of novel 4‐hydroxybenzo[h][1,6]naphthyridine‐2,5‐dione derivatives	1
Effects of the β‐heteroatom and leaving group on neighbouring group participation in the gas phase: A density functional theory study	1
Dual‐spectroscopic real‐time monitoring of the reduction reaction between aristolochic acid I and Fe2+ and its bio‐application	1
Theoretical descriptions of novel silicon analogs of cyclo[18]carbon	1
Modified NPOH Equation Showing Terminal Effect: Boiling point of homologs monosubstituted alkanes (RX)	1
Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	1
Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach	1
Leveraging Baird aromaticity for advancement of bioimaging applications	1
Aromaticity of the triplet states of corannulene and coronene	1
Polyethylene crosslinking using the epoxy‐anhydride reaction II: Development of a chemorheological model	1
Quantum chemical investigation of the 1‐methyl‐ and 1‐neopentyl‐2‐methoxydiazene‐1‐oxides thermal decomposition mechanisms	1
Sensing of fluoride anion based on desilylation and intramolecular charge transfer of 2‐[2‐(tert‐butyl‐diphenyl‐silanyloxy)‐phenyl]‐4,5‐diphenyl‐1H‐imidazole	1
Influences of polarizability effect of alkyl group and homoring competition effect of substituents on the fluorescence emission spectra of salen‐type Schiff bases	1
Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	1
Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study	1
Theoretical study on the mechanism of the benzaldehyde deoxyfluorination by sulfuryl fluoride and tetramethylammonium fluoride	1
Spectroscopic and computational evidence for the concerted mechanism of the Wagner‐Jauregg reaction	1
A density functional theory study of the reactions of furans with substituted alkynes to form oxanorbornadienes and subsequent [4 + 2] and [2 + 2 + 2] addition reactions	1
Computational insight into networking H‐bonds in open and cyclic forms of glucose	1
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	1
Structure, bonding, and interaction with molecular hydrogen of the β‐D‐glucopyranose―silver+ (1:1) complex	1
Theoretical research of second generation molecular motor with unidirectional rotary motion	1
Cooperativity and intermolecular hydrogen bonding in donor‐acceptor complexes of phenol and polyhydroxybenzenes	1
Theoretical study of new promising conjugated psoralens in psoralen ultraviolet A therapy	1
Single crystal, Hirshfeld surface, DFT analyses of (E)‐2‐(2‐chloro‐6‐fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies	1
Dynamic matching—Revisiting the Carpenter model	1
Using DP4+ probability for structure elucidation of sesquiterpenic lactones: The case of (−)‐Istanbulin A	1
The effects of using an ionic liquid as a solvent for a reaction that proceeds through a phenonium ion	1
Crystal structure analysis of (E)‐N‐(3,5‐dimethylphenyl)‐2‐(substituted benzylidene)thiosemicarbazone: Experimental and theoretical studies	1
The effects of halogen substituents on structure, stability, and electronic properties of bicyclo[1.1.1]pentanylene at density functional theory	1
A density functional theory study of the reaction mechanism of formation of phenolphthalein and fluorescein	1
Electronic properties of carbazole/biphenylamino functionalized sulfone‐based host materials	1
Theoretical investigation on the gas phase reaction mechanism of methanol with Sn and Pb in sludge incineration	1
An alternate energy‐conserved pathway for the Morita–Baylis–Hillman reaction	1