Computational and Theoretical Chemistry

Article	Citations
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	641
Photochromic reaction pathways of 1,1′-azobis-1,2,3-triazole: A CASSCF and spin-flip DFT study	89
Thermal decomposition of PETN/nano-Al and PETN/nano-AlH3 by ReaxFF simulation	85
Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug	81
Delivery of tioguanine anticancer drug by Fe-doped fullerene cage: DFT evaluation of electronic and structural features	79
Tuning the BOAPY derivatives for enhancing the NLO properties using flanking groups – A DFT & TD-DFT study	70
Liquid-liquid equilibrium at high pressures of water/n-Decane system using Monte Carlo simulation	68
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	68
Investigating the adsorption and sensing of H2S, SO2, NO, and NO2 on transition metal atom doped C7N3 using DFT	67
DFT insights on lead-free double perovskite A2(Ag/In)BrO6 (A=Ca, Sr, Ba) phase for optoelectronic applications	65
Hafnium based ferromagnetic half metals for spintronic and thermoelectric applications — Materials Computation	62
ReaxFF molecular dynamics investigation of hot spot under electric field in RDX embedded with carbon nanotube	50
Unravelling the mechanism of tyrosinase inhibition by arylpiperidine and arylpiperazine derivatives: A computational approach	49
Entropy optimized Darcy-Forchheimer flow of Reiner-Philippoff fluid with chemical reaction	45
Insights into neodymium interaction with carboxylate-graphene-like support in presence of nitrate: A comparative DFT investigation	45
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	44
Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study	43
Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics	43
Impact of regiochemistry on thermal stability of trifuroxan based energetic materials: A theoretical perspective	43
Theoretical study on the isomerization mechanism of visible light-driven azobenzene-based materials	43
Ni-Doped Janus HfSSe monolayer as a promising HCHO and C2H3Cl sensors in Dry-Type Reactor: A First-Principles theory	42
The quest of the most stable structure of a carboxyfullerene and its drug delivery limits: A DFT and QTAIM approach	41
First-Principles study KDP crystals with defect cluster [MgK + SiP]	39
The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis	39
Unveiling the mechanism and selectivity of the [3 + 2] cycloaddition reactions of nitrone with acetylene derivatives leading to anticancer 4-isoxazoline derivatives from the MEDT perspective	39

Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT	38
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	37
A comparative study on the physical properties of Ba2XIO6 (X = Li, K) double perovskites alloys	37
Expression of Concern “Structural modification of graphene material by silicon mono-doping and co-doping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insight from	37
Development of SiC monolayer for detection of SO3 and NF3 hazardous gases based on DFT calculations	37
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	36
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	36
Editorial Board	36
Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH3 perovskites	35
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	35
Editorial Board	34
Editorial Board	34
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	32
Theoretical investigation of the electronic and second-order non-linear optical properties of [n]helicene derivatives	32
Chemical reactivity and regioselectivity investigation for the formation of 3,5-disubstituted isoxazole via cycloaddition [2 + 3] and antitrypanosomal activity prediction	32
Theoretical studies on cycloaddition reactions of N-allyl substituted polycyclic Isoindole-1,3-dione with nitrones and nitrile oxides	31
Simultaneous interaction of graphene nanoflakes with cations and anions: A cooperativity study	31
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction	30
Editorial Board	30
The catalytic mechanism of hydroformylation of 1-butene on rhodium-coordinated organic linkers in MOFs: A computational study	30
Enhanced oxygen reduction reaction activity by utilizing carbon nanotube intramolecular junctions	29
Investigation of anti-tumor (E)-3-X-oxindole via functionalization of C20 nano structure: A DFT approach	27
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	26
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	26
Investigating an iron-doped fullerene cage for adsorption of niacin (vitamin B3): DFT analyses of bimolecular complex formations	26
Editorial Board	25
End-group engineering of non-fused benzothiadiazol derivatives with thiophene rings based small donor molecules for tuning the photovoltaic properties via DFT approach	25
Electrostatic interactions, binding energies and structures of the	25
Insight into the adsorption and decomposition mechanism of MTNP on the Al (111) surface: A DFT study	25
A computational evidence of the intermolecular hydrogen bonding in leflunomide: Chemical shielding tensors	24
Substitutional effects on the Na-involved electrochemical properties of isomeric benzoquinones	24
Group 13 complexes for methane activation	23
A TD-DFT study on photoswitchable chloride salts receptor based on acylhydrazone and crown ether embedded Macrocyclic molecule	23
DABCO-mediated [4 + 4]-domino annulation reactions of ynones and α-cyano-α,β-unsaturated ketones: Mechanisms and the role of DABCO	22
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	22
Topological and DFT studies of 8-hydroxyquinoline derivative and its copper complex having supramolecular interactions network	22
DFT exploration of sensor performances of pristine and metal-doped graphdiyne monolayer to acetaminophen drug in terms of charge transfer and bandgap changes	22
Editorial Board	22
Insight into structural, electronic, and chemical bonding properties of PEO-PEG-LiI polymer electrolyte: A first-principles investigation	22
An examination of the reaction pathways of XO + O → X + O2 (X = Br and I)	22
Mechanistic aspects of the Diels-Alder reaction between (E)-N-benzylidene-2,2-difluoro-1-phenylethenamine and 2-vinyl pyridine: A molecular electron density theory study	22
Editorial Board	21
Topological description of the non-covalent interactions present within 2-(2-Hydroxyphenyl)benzothiazole analogues: An “Atoms in Molecules” investigation	21
Molecular and electronic structure of substituted BODIPY dyes: Quantum chemical study	21
Dynamic study of the D + DAu reaction based on a new ground potential energy surface	21
DFT studies of camptothecins cytotoxicity II. Protonated lactone forms of camptothecin	21
Editorial Board	21
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	20
A comparative DFT study of H2S adsorption and sensor properties of pristine, mono- and bimetallic cobalt doped arsenene	20
Further revealing reaction mechanism on the oxidation behavior of the vanillyl alcohol	20

oeINDO: Efficient determination of excitation energies and UV–Vis absorption spectra of nano-sized Zn, Cd, S and their complexes	19
First-principles study on electronic and optical properties of sn-doped topological insulator Bi2Se3	19
Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	19
Robust magnetism of the cluster assembled (Fe@In6)Ba2 crystal	19
Study on the electronic structures, mechanical properties, and lithium-ion migration of Mo-N co-doped LiFePO4 by first-principles	19
Introduction of 5-membered boron-oxygen-heterocyclic carbene and its Si and Ge homologs and the M–L bonding analysis in their complexes with coinage metals: A theoretical study	18
Proton transfer free energy and enthalpy from water to methanol	18
Performance improvement of p-type dye sensitized solar cells by blending of dissimilar dyes	18
DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction	18
Molecular configuration, electronic properties, reaction activity of metal-free naphthalocyanine under the external electric field	18
On the intrinsic symmetries and parameterization of fullerenes	18
Theoretical description of the preferential hydrolytic deamination of cytosine over adenine	18
Methylphenidate drug adsorption on the pristine magnesium oxide nanotubes; a computational study	18
Effects of external electric fields on molecular properties of nitrogen/tetrafluoromethane complex: A density functional theory study	18
Editorial Board	18
Boosted electronic, optical, and NLO responses of homo P-nanoclusters via conducting polymeric substituents	18
New insight into the spectroscopy of LaH by ab-initio methods	18
Nonlinear optical properties and spectroscopic analysis of NB-pyrrole isosteres: Theoretical investigation	18
Density functional theory study of the antioxidant activity of glutathione: Reaction with alloxan and its derivatives	18
Understanding the adsorption behavior of C2H3Cl on pristine, Al-, and Ga-doped boron nitride nanosheets	17
Polyyne-metal complexes for use in molecular wire applications: A DFT insight	16
In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%	16
An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion	16
A DFT study of structural, electronic, optical, mechanical, thermoelectric, and magnetic properties of Pb-halide perovskites LiPbX3 (X = Cl, Br, and I) for photovoltaic applications	16
Theoretical investigation on the Ni atom-pair supported by N-doped graphene for the oxygen reduction reaction	16
Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of heterocyclic derivatives with an extended π-System	16
Quantum chemical analysis of the molecular mechanism and selectivity of the 32CA reaction of nitrile oxides with 5-(ethylthio) furan-2(5H)-ones and N-substituted-2-azanorborn-5-ene	16
The significance of methoxy substitution and π-spacer arrangements on carbazole donor and furofuran π-spacer based promising sensitizers for dye sensitized solar cells	16
Effect of nitrogen- and oxygen-containing functional groups on adsorption of styrene by activated carbon: A theoretical study by density functional theory	16
Different functional groups dependent fluorescent properties for ESIPT-based ABTN derivatives: A theoretical study	15
Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation	15
Adsorption of phosphine (PH	15
Computational study of new small molecules D-A based on triphenylamines for bulk heterojunction solar cells (BHJ)	15
Evaluation of the role perfect and defect boron nitride monolayer in calcium ion batteries as a anode	15
Mechanisms of asymmetric sulfa-Michael additions between phenylacetylene and thiolacetic acid: A DFT investigation	15
Adsorption of 2-4-6.trichlorophenol on montmorillonite surface: ONIOM study	15
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	15
First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers	15
Pt3 cluster doped SnS2 monolayer as a gas-sensing material to C4F7N decomposition: A DFT study	15
Editorial Board	15
Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes	14
Investigation of the molecular mechanism and diastereoselectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and Cis-3,4-Dichlorocyclobutene: Insights from MEDT and docking study	14
Main group tin single atom catalyst supported by C5N monolayer for oxygen evolution reactions	14
Potential–dependent Ru (0 0 0 1) surface oxidative corrosion and OER performance by grand canonical method	14
Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon	14
Performance study of photocatalytic hydrogen production from ZnO double-walled nanotubes based on density functional theory	14
The effects of donor–acceptor substitutions on the low lying excited states of stilbene and phenanthrene as energy harvesters: A model exact study	14
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	14
Computational probing of tavaborole-graphene oxide dual therapeutic agent against the onychomycosis fungal infections	14
Ab initio prediction of metallic nature of sp3-hybridized germanium structures	14
Theoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous	13
Exploring the adsorption characteristics of toxic CO gas on pristine, defective, and transition metal-doped I-AsP monolayer	13
Investigating the physical characteristics of inorganic cubic perovskite CsZnX3 (X = F, Cl, Br, and I): An extensive ab initio study towards potential applications in photovoltaic perovskite devices	13
Sandwich complexes of ruthenium, and osmium with group 13 analogues of N-heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning	13
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	13
Theoretical study of the influence of electron push or pull bipyridine ligands on the electronic structure of Eu3+ ibuprofenate complexes	13
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	13
Theoretical study of iodine compounds: Enthalpies of formation	13
Structural, electronic, spectroscopic and molecular docking analysis of novel hetero oxetane ring compound	13
Trifluoromethyl anion: Generation, stability, and SNAr reactivity in crown ether complex analyzed by theoretical calculations	13
Computational selection of singlet fission colorants	13
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles	13
Rigorous factorization method of the vibrational and rotational contributions to the ro-vibrational partition function	12
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	12
Characterization of o-B2N2 monolayer surface for effective sensing and detection of toxic nitrogen oxides	12
Flexible ansatz for N-body configuration interaction	12
ReaxFF/lg molecular dynamics study on thermal decomposition mechanism of 1-methyl-2,4,5-trinitroimidazole	12
An ab initio study of the structural, vibrational and electronic properties of some tetrel-bonded complexes of methane and tetrafluoromethane	12
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	12
Inhibitory effect of saffron components on hIAPP fibrils formation; a molecular dynamics simulation study	12
Computational studies of cis– and trans–isomer preferences of low-spin d6 [M(DABF)2A2]+ and [M(CO)4A2]+ complexes (M = Co, Rh, Ir; A = anionic ligand): spectator ligand π-backbonding and DFT exchange	12
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives	12
First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y = Mo, Tc) full Heusler compounds	12
Electronic and work function-based glucose sensors on graphene, silicene, and germanene sheets – DFT studies	12
Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight	12
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	12
Adsorption of a thione bioactive derivative over different silver/gold clusters – DFT investigations	12
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	12
Two-dimension black arsenic-phosphorus as a promising NO sensor: A DFT study	12
The machine-learned radii of atoms	12

A universal dielectric constant calculation method for copolymers	12
DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment	11
Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization process	11
Computational investigation into the structure, effect of band gap energies, charge transfer, reactivity, thermal energies and NADPH inhibitory activity of a benzimidazole derivative	11
Targeting renin receptor for the inhibition of renin angiotensin aldosterone system: An alternative approach through in silico drug discovery	11
A mechanistic study of CO oxidation on PdO(1 0 1) surface	11
Insights into graphdiyne-supported single Ti for water dissociation reaction	11
Exploring the mechanism of compromised thermostability of aromatic l-amino acid decarboxylase from Bacillus atrophaeus through comparative molecular dynamics simulations	11
Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms	11
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	11
Exploring the thermal and optical characteristics of Ti3C2 MXene for enhanced photothermal conversion	11
First-principles study on the luminescence property of a single-molecule near metallic nanoclusters	11
Hydrogen shift isomerizations in the kinetics of the first and second oxidation mechanism of diethyl ether combustion	11
DFT insights into multifaceted properties of GaCaX3 (X = Cl, Br, I) inorganic cubic halide perovskites for advanced optoelectronic applications	11
Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N‑type dye-sensitized solar cells: A theoretical investigation	11
SF6 adsorption behavior on ZnO surfaces with deficient configurations and H coverage	11
A quantum investigation of kinetic isotope effects in the Ne + HD	11
ANN and DFT investigation of 55-atom icosahedral Ag-Pt nanoalloys: Understanding structure, dynamics, and	11
Biophysical study of selenocysteine and selenomethionine in the gas and solution phases	11
Mechanistic insights into the CO2 reduction to ethylene catalyzed by F-modified Cu/graphene composites	10
Computational insights into the photophysical processes of an acylhydrazone fluorescent probe based on conical intersection and sensing mechanism for Al3+ detection	10
Sc-decorated GaN nanotube vehicle for 5-fluorouracil anti-cancer drug delivery: A computational study	10
Theoretical structural and thermochemical characterization of partially fluorinated alcohols	10
Classification of small water clusters (SWCs) by (K, J, nO0)-X notation and study on conductive-like screening model (COSMO) densities of SWCs	10
Methylcyclohexane and methyl methacrylate sensing studies using γ-arsenene nanoribbon – A first-principles investigation	10
A DFT study on possible mechanisms for Aza-Baeyer-Villiger rearrangement reaction of cyclobutanone with aminodiphenylphosphonate	10
Insights of hydrogen adsorption and dissociation on Ni doped Mg4 clusters: A DFT study	10
Adsorption of CO, NO and SO on Fe2-10 clusters: A computational investigation on the metal catalysed activation of atmospheric pollutants	10
Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products	10
Effect of double bond on electronic and optical properties of coelenteramide: A time-dependent density functional theory investigation	10
Donor effect on the B ← N dative bond directed dye sensitized solar cell application	10
Comparative investigation of the reactivity of the ignored radical HO2* with that of HO* in the case of guanine/cytosine complex	10
Choice of functional for iron porphyrin density functional theory studies: Geometry, spin-state, and binding energy analysis	10
Optical Rotation Predictions for Rigid Chiral Solute-Achiral Solvent 1:1 Complexes with the PCM Model	10
Charge fluctuation of simple substances in 3-dimensional lattices	10
Structure and stability of Eu3+ complexes derivatives from non-steroidal anti-inflammatory drug ibuprofen through a DFT study	10
Quantum chemical design of near-infrared retinal-based pigments and evaluating their vibronic/electronic properties	10
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	10
A computational search for spin-crossover in bis(catecholate) diiron complexes	10
Elucidation of the influence of tautomerization on the physicochemical stability of photoactive anticancer drug Vemurafenib in Solutions: Computational insights	10
Minima on the (C6H6)+ radical cation potential energy surface: A DFT exploration	10
Theoretical investigation of Ga-corrole based dyes with different spatial structure for dye-sensitized solar cells	10
Predicting high performance optoelectronic attributes containing iso-indacenodithiophene-based photovoltaic materials for future solar cell technology	10
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	10
The stability and reactivity of neutral and charged aluminium doped carbon clusters (Al1,2C2-70,±)	10
Infrared absorption cross section and radiative forcing efficiency features of four hydrofluoropolyethers: Performance of some DFT functionals	10
Fluoromethane and chloromethane adsorption studies on hydrogenated C8 nanosheets – A first-principles study	9
Molecular electronic structure calculation via a quantum computer	9
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	9
First-principles calculations of CO and CH3OH adsorption on Pt monolayer modified WC (0 0 0 1) surface	9
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP	9
The influence of local structure and intrinsic crystal-field on the EPR parameters for Nd3+ ions in Bi4Ge3O12 crystal	9
Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	9
Theoretical insights into efficient electrocatalysts for nitrogen reduction reaction by transition metal atoms supported on g-C3N4	9
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	9
Molecular engineering of benzothiadiazole core based non-fullerene acceptors to tune the optoelectronic properties of perovskite solar cells	9
Outstanding sensing property of Cu-substituted MoTe2 monolayer upon SF6 decomposed species from first-principles calculations	9
Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study	9
−DFT study of the adsorption of temozolamide anticancer drugs on the TM-adsorbed WSe2 nanocarriers: Applications to drug delivery systems	9
A Comparative analysis of the physical properties of predicted MAX phases V2SnN and V2SnB with the synthesized V2SnC: Insights from DFT calculations	9
Density functional theory based HSE06 calculations to probe the effects of defect on electronic properties of monolayer TMDCs	9
Complexes of criegee intermediate CH2OO with CO, CO2, H2O, SO2, NO2, CH3OH, HCOOH and CH3CH3CO molecules – A DFT study on bonding, energetics and spectra	9
Computational study of chemical phenol glycosylation mechanism in the gas phase for modeling direct glycoconjugate formation in raw plant material	9
Effect of confinement on the behavior of superhalogen and superalkali	9
Nanosheets adsorption and antiviral activity of Favipiravir drug against envelope proteins of yellow fever virus: DFT and molecular docking simulation study	9
Computational study of conductance through Cu, Ag, Au and Pt atomic chain contacts	9
A graph neural network model with local environment pooling for predicting adsorption energies	9
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	9
Ab initio structural study of 2-imino-4-thiazolidinone derivatives and their anti-proliferative activity against A549 and H460 human lung carcinoma cells	9
Theoretical evaluation of central ring doped Hexa-peri-hexabenzocoronene as Gamma-butyrolactone drug sensors	9
Novel topological reverse indices and entropies of armchair versus zigzag polyhex carbon nanotubes with spectroscopic applications	9
Stimulation calculation of desulfurization mechanisms dominated by free radicals reactions during pyrolysis of thiophenes under water vapor atmosphere	9
Structure and electronic properties of the HA-CUR conjugate: An insight from the DFT perspective	9
Computational insights into the reaction mechanism of the synthesis of quinazoline derivatives via the cyclocondensation reaction between methyl 2-amino-4-(2-diethylaminoethoxy)-5-methoxybenzoate and	9
DFT study of chemical reactivity parameters of lithium polysulfide molecules Li2Sn(	9
A comprehensive spectroscopic study of urocanic acid: OVGF and EOM-CCSD approaches	9
Facilitating H migration on graphene by adsorbing on Au	9
First-Principles prediction of the structural stability, optoelectronic, magnetic properties and mechanical response of olivine type LiMPO4 (M = Ni, Cu) phosphate materials for energy storage applicat	9
Pressure-induced phase transformation and mechanical stability of HfAl2	9
Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential	9
Corrigendum to “The interplay and the formation of σ-hole in the π⋯LiX and pseudo-π⋯LiX (X = F, Cl and CN) lithium bonds involving unsaturated and homocyclic hydrocarbons” [Comput. Theoret. Chem. 1186	9
Investigating the sensing efficiency of C6O6Li6 for detecting lung cancer-related volatile organic compounds: A computational density functional theory approach	8
DFT study on decomposition of hydrazine nitrate on Ir(1 0 0) surface	8
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole	8
Electron density analysis of the ionized states of Watson-Crick GC base pair: A novel approach to investigate the cause of altered base pairing	8
Cumulative impact of classical, weak and sulfur-centered H-bonds on structure and energetic: Homodimers of formic acid and its thio derivatives	8
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	8
Effects of auxiliary electron-withdrawing moieties on the photovoltaic properties of D-π-A’-π-A phosphonic acid-based DSSCs	8
Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage	8
Advancing optoelectronic performance of organic solar cells: Computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules	8
Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study	8
Energetic azo compounds based on 2,2′, 4,4′, 6,6′- hexanitroazobenzene: Structures, detonation performance, and sensitivity	8
Different anchoring ligands for Ru complexes dyes and the effect on the performance of ZnO-based Dye-Sensitized Solar Cell (DSSC): A computational study	8
First-principles study of aromatic amino acid encapsulation in single-walled BN and AlN nanotubes	8
Surface enhanced Raman spectra (SERS) and computational study of gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer	8