Journal of Physical Organic Chemistry

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
Adsorption of methylene blue onto sugarcane bagasse‐based adsorbent materials	25
Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective	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
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
An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking	17
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	16
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	15
Dynamic effects on organic reactivity—Pathways to (and from) discomfort	15
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	14
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	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 C20‐nAln 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
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
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
On the empirical scales of organic solvents established using probe/homomorph pairs	9
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	9
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
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
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
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
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
Density functional estimation of hydride and proton affinities of substituted allenes and heteroallenes	6
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
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
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 SNAr 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
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
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
Theoretical investigations on the reactions of criegee intermediates with SO2 to form SO3	3
Structure, bonding, and interaction with molecular hydrogen of the β‐D‐glucopyranose―silver+ (1:1) complex	3
Study of volumetric, viscometric, and aggregation properties of losartan potassium and its interaction with amino acids and cetyltrimethylammonium bromide in aqueous solution	3
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	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 σp, σm, 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
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
Effect of external electric field on hexadiene homolog C6H6(SiF2)3	3
On the road to stable, isolable [4]cumulenes: Reactivity and cyclization reactions	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
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
New indolo[1,2‐c]quinazolines for single‐crystal field‐effect transistor: A united experimental and theoretical studies	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
Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism	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
The synthesis of pyrrole from C4‐olefinated isoxazole catalyzed by ruthenium: A density functional theory study	2
Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition	2
A density functional theory investigation on bis(diethylamino)cyclopropenylidene catalyzed synthesis of 1,4‐bifunctional compounds	2
Unveiling the dehydrogenation mechanism of dihydrogen‐bonded phenol‐borane‐dimethylamine complex in the ground and excited states	2
Understanding photoenolization of O‐methyl acetophenone, and its subsequent [4 + 2] and 1,4 addition of its photoproduct from an aromaticity perspective	2
An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	2
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	2
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	2
Synthesis, photophysical properties and DFT studies of pyrrolo[1,2‐a]quinoxaline hosted novel hole transporting molecules for perovskite solar cell (PSC)	2
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	2
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	2
Wavelength‐dependent photochemistry of 1‐phenyl‐1‐diazopropane	2

Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations	2
Estimating the stability and reactivity of novel bicyclic germylenes at density functional theory	2
Theoretical descriptions of novel silicon analogs of cyclo[18]carbon	2
Insights into the influence of functional groups on the properties of graphene from first‐principles calculations	2
Absorption and fluorescence spectra of conjugated polymers poly(propylene oxide)–poly(phenylene ethynylene) interpreted by Franck–Condon simulation	2
An efficient colorimetric inspection of ammonia using silver nanoparticles synthesized by 3‐(1‐(2‐(2,4‐dinitrophenyl)hydrazono)ethyl)‐1H‐indole as chemo‐sensors in water environment	2
A theoretical mechanistic study of [K ⊂ [2.2.2]]+ enantiomerization	2
A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory	2
Electronegativity effect on the ESIPT process of 4′‐N,N‐dimethylamino‐3‐hydroxyflavone (DMA3HF) and its derivatives	2
Revisiting the superaromatic stabilization energy as a local aromaticity index for excited states	2
Engineering the packing structure of thioether‐ and sulfone‐substituted dibenzo[a,e]pentalenes by pentafluorophenyl substitution	2
Prediction of the kinetic stability of N‐alkyl‐X‐pyridinium ions in dichloromethane	2
Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study	2
Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	2
The optical spectra of DMAC‐based molecules for organic light‐emitting diodes: Hybrid‐exchange density functional theory study	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
Aromaticity of the triplet states of corannulene and coronene	2
On the mechanism of the Au(I)‐mediated addition of alkynes to anthranils to furnish 7‐acylindoles	2
Sensing of fluoride anion based on desilylation and intramolecular charge transfer of 2‐[2‐(tert‐butyl‐diphenyl‐silanyloxy)‐phenyl]‐4,5‐diphenyl‐1H‐imidazole	2
Theoretical insights into photo‐induced behavior for 3‐(1H‐phenanthro[9,10‐d]imidazol‐2‐yl)‐9‐phenyl‐9H‐carbazol‐4‐ol fluorophore: Solvation effects	2
Fluoride ion‐induced gas sensor based on the dipyrromethene boron difluoride derivative: A theoretical investigation	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
Synthesis of 3‐arylated chlorophyll‐a derivatives via Diels–Alder reaction and their atropisomerism	2
Leveraging Baird aromaticity for advancement of bioimaging applications	2
Modified NPOH Equation Showing Terminal Effect: Boiling point of homologs monosubstituted alkanes (RX)	2
First‐principles study of the adsorption of flavonoids on graphene oxide	2
Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	2
A peroxo‐Mo(VI)/Mo(VI)‐mediated redox synthesis of quinazolin‐4(3H)‐ones and their aggregation‐induced emission property and mechanism	2
A theoretical evaluation for new fused remote N‐heterocyclic silylenes (RNHSis) using density functional theory	2
Substituent effects on the stretching vibration frequencies of C=C bridge bond in aryl ethylene with furyl or thienyl group	2
Theoretical study of new promising conjugated psoralens in psoralen ultraviolet A therapy	2
Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines	2
Prediction of enantioselectivity in thiol addition to imines catalyzed by chiral phosphoric acids	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
Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors	2
My first and my latest publication	2
The mechanism of photoconversion of cyclic dinitrone to oxaziridine and dioxaziridine: A computational investigation of an experimentally reported photochemical reaction	2
Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry	2
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	2
Augmented Hückel molecular orbital model ofπ‐electron systems: fromtopologytometric. II. Hydrocarbon and carbon molecules	2
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	2
Effect of benzene ring on the excited‐state intramolecular proton transfer mechanisms of hydroxyquinoline derivatives	2
Structural and physical properties of trichloroethylene under an external electric field	2
Determination and application of the excited‐state substituent constants of pyridyl and substituted phenyl groups	2
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	2
Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation	2
Excited‐state aromaticity and antiaromaticity special issue	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
Metal‐ion sensor composed of self‐assembled monolayer of amine ligand formed by the use of molecular tripod	2
Cover Image	2
Effects of solvents on the excited‐state intramolecular proton transfer in 3‐HTC	2
Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds	2
Electronic properties of carbazole/biphenylamino functionalized sulfone‐based host materials	1
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	1
Reactivity of bis(2‐chloroprop‐2‐enyl)sulfide in the system hydrazine hydrate/alkali: A quantum chemical insight	1
Substituent effects on the stability of N‐heterocyclic germylenes using density functional theory	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
Photooxidation of organic compounds by mesoporous silica functionalized with rose bengal	1
Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	1
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	1
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	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
Polyethylene crosslinking using the epoxy‐anhydride reaction II: Development of a chemorheological model	1
Phenyl(triazolyl)carbene revisited: Unique role of triazolyl group on carbene chemistry	1
Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle	1
Theoretical study on the mechanism of the benzaldehyde deoxyfluorination by sulfuryl fluoride and tetramethylammonium fluoride	1
Computational insight into networking H‐bonds in open and cyclic forms of glucose	1
Unveiling the effect of solvent polarity on the excited state intramolecular proton transfer and hydrogen bond mechanisms of DHP	1
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	1
Reaction mechanisms and products of lead with C6H6 and C6H5OH in incineration of sludge: A theoretical exploration	1
Mechanisms of Diels‐Alder reactions between pyridines and dienophiles: A DFT investigation	1
Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals	1
The relative favorability of placing substituents ortho or para in the cationic intermediate for electrophilic aromatic substitution	1
Cooperativity and intermolecular hydrogen bonding in donor‐acceptor complexes of phenol and polyhydroxybenzenes	1
Theoretical research of second generation molecular motor with unidirectional rotary motion	1
Single crystal, Hirshfeld surface, DFT analyses of (E)‐2‐(2‐chloro‐6‐fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies	1
The extended Woodward UV rules formula for all possible structures	1
A theoretical study of solvent effect on the excited state intramolecular proton transfer of 3‐hydroxyflavone	1
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	1
Effects of the β‐heteroatom and leaving group on neighbouring group participation in the gas phase: A density functional theory study	1
The increased Diels–Alder reactivity of umpolung tropone: analysis of individual atoms and bonds using QTAIM and IQA along complete IRC paths	1
Theoretical investigation on the gas phase reaction mechanism of methanol with Sn and Pb in sludge incineration	1
Tailoring the D‐A‐D electron‐withdrawing core as hole transport materials towards boosting the transport performance of perovskite solar cells	1
Dynamic matching—Revisiting the Carpenter model	1
Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes	1
Rotamerism and tautomerism in hydrazone derivatives of ethylacetoacetate: Spectroscopic features, Hammett relationships, and computational calculations	1
Solvent effect on cycloaddition of C20 nanofullerene with indoline‐2‐one, at density functional theory	1
Quantum chemical investigation of the 1‐methyl‐ and 1‐neopentyl‐2‐methoxydiazene‐1‐oxides thermal decomposition mechanisms	1
A universal free energy relationship for both hard and soft radical addition in water	1
Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach	1
Hydride transfer versus H‐abstraction in the reaction of O3 with 2‐propanol: The influence of solvent	1
Trigger bond analysis of azo‐based energetic materials	1
Insights into atomic‐electronegativity‐controlled excited state intramolecular proton transfer behavior for the novel oxazolonapthoimidazo[1,2‐a]‐pyridine (ONIP) compound: A time‐dependent density fun	1
Dual‐spectroscopic real‐time monitoring of the reduction reaction between aristolochic acid I and Fe2+ and its bio‐application	1