Computational and Theoretical Chemistry

Article	Citations
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	543
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	84
Photochromic reaction pathways of 1,1′-azobis-1,2,3-triazole: A CASSCF and spin-flip DFT study	71
Thermal decomposition of PETN/nano-Al and PETN/nano-AlH3 by ReaxFF simulation	70
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	69
Exploring the thermal and optical characteristics of Ti3C2 MXene for enhanced photothermal conversion	65
First-principle study of the effect of Hf doping and VO-Hi co-existence on absorption spectrum, conductivity and carrier activity of β-Ga2O3	65
Effect of nitrogen- and oxygen-containing functional groups on adsorption of styrene by activated carbon: A theoretical study by density functional theory	64
Computational insights into the photophysical processes of an acylhydrazone fluorescent probe based on conical intersection and sensing mechanism for Al3+ detection	60
Editorial Board	59
Computational investigation into the structure, effect of band gap energies, charge transfer, reactivity, thermal energies and NADPH inhibitory activity of a benzimidazole derivative	57
Theoretical insights into efficient electrocatalysts for nitrogen reduction reaction by transition metal atoms supported on g-C3N4	55
Computational study of new small molecules D-A based on triphenylamines for bulk heterojunction solar cells (BHJ)	51
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	48
Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH3 perovskites	46
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles	44
Delivery of tioguanine anticancer drug by Fe-doped fullerene cage: DFT evaluation of electronic and structural features	42
Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug	42
Investigating the sensing efficiency of C6O6Li6 for detecting lung cancer-related volatile organic compounds: A computational density functional theory approach	41
Donor effect on the B ← N dative bond directed dye sensitized solar cell application	39
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	39
Insights into neodymium interaction with carboxylate-graphene-like support in presence of nitrate: A comparative DFT investigation	37
Editorial Board	36
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	36
Nanosheets adsorption and antiviral activity of Favipiravir drug against envelope proteins of yellow fever virus: DFT and molecular docking simulation study	34

ANN and DFT investigation of 55-atom icosahedral Ag-Pt nanoalloys: Understanding structure, dynamics, and	34
Facilitating H migration on graphene by adsorbing on Au	34
Theoretical investigation of the electronic and second-order non-linear optical properties of [n]helicene derivatives	34
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	33
Theoretical study on the isomerization mechanism of visible light-driven azobenzene-based materials	33
Optical Rotation Predictions for Rigid Chiral Solute-Achiral Solvent 1:1 Complexes with the PCM Model	33
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	32
Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field	32
First-Principles study KDP crystals with defect cluster [MgK + SiP]	32
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	31
Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT	29
A DFT study on possible mechanisms for Aza-Baeyer-Villiger rearrangement reaction of cyclobutanone with aminodiphenylphosphonate	28
Theoretical exploration on phosphorescent Pt(II) complexes with 2,2′-bipyridine ligand: Influence of isotope effect and ligand modification on OLED quantum yield	28
Effects of auxiliary electron-withdrawing moieties on the photovoltaic properties of D-π-A’-π-A phosphonic acid-based DSSCs	27
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	27
Energetic azo compounds based on 2,2′, 4,4′, 6,6′- hexanitroazobenzene: Structures, detonation performance, and sensitivity	27
Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight	26
Molecular engineering of benzothiadiazole core based non-fullerene acceptors to tune the optoelectronic properties of perovskite solar cells	26
Infrared absorption cross section and radiative forcing efficiency features of four hydrofluoropolyethers: Performance of some DFT functionals	26
Minima on the (C6H6)+ radical cation potential energy surface: A DFT exploration	25
Theoretical investigation on the Ni atom-pair supported by N-doped graphene for the oxygen reduction reaction	25
Theoretical studies on cycloaddition reactions of N-allyl substituted polycyclic Isoindole-1,3-dione with nitrones and nitrile oxides	25
Structure and stability of Eu3+ complexes derivatives from non-steroidal anti-inflammatory drug ibuprofen through a DFT study	24
Theoretical structural and thermochemical characterization of partially fluorinated alcohols	24
Simultaneous interaction of graphene nanoflakes with cations and anions: A cooperativity study	24
Classification of small water clusters (SWCs) by (K, J, nO0)-X notation and study on conductive-like screening model (COSMO) densities of SWCs	23
Methylcyclohexane and methyl methacrylate sensing studies using γ-arsenene nanoribbon – A first-principles investigation	23
DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment	23
The catalytic mechanism of hydroformylation of 1-butene on rhodium-coordinated organic linkers in MOFs: A computational study	23
Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization process	23
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction	22
Enhanced oxygen reduction reaction activity by utilizing carbon nanotube intramolecular junctions	22
Editorial Board	22
Structure and electronic properties of the HA-CUR conjugate: An insight from the DFT perspective	22
Editorial Board	21
End-group engineering of non-fused benzothiadiazol derivatives with thiophene rings based small donor molecules for tuning the photovoltaic properties via DFT approach	21
Investigation of anti-tumor (E)-3-X-oxindole via functionalization of C20 nano structure: A DFT approach	21
Insight into the adsorption and decomposition mechanism of MTNP on the Al (111) surface: A DFT study	21
DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole	21
Investigating an iron-doped fullerene cage for adsorption of niacin (vitamin B3): DFT analyses of bimolecular complex formations	21
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	21
Electrostatic interactions, binding energies and structures of the	21
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	21
Group 13 complexes for methane activation	20
A computational evidence of the intermolecular hydrogen bonding in leflunomide: Chemical shielding tensors	20
Substitutional effects on the Na-involved electrochemical properties of isomeric benzoquinones	20
A TD-DFT study on photoswitchable chloride salts receptor based on acylhydrazone and crown ether embedded Macrocyclic molecule	19
Topological and DFT studies of 8-hydroxyquinoline derivative and its copper complex having supramolecular interactions network	19
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	19
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	19

Effect of double bond on electronic and optical properties of coelenteramide: A time-dependent density functional theory investigation	18
DFT study on decomposition of hydrazine nitrate on Ir(1 0 0) surface	18
Stimulation calculation of desulfurization mechanisms dominated by free radicals reactions during pyrolysis of thiophenes under water vapor atmosphere	18
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	18
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	18
An examination of the reaction pathways of XO + O → X + O2 (X = Br and I)	18
The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis	18
Editorial Board	18
Quantum chemical design of near-infrared retinal-based pigments and evaluating their vibronic/electronic properties	18
First-principles study on the luminescence property of a single-molecule near metallic nanoclusters	18
Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations	17
Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon	17
First-principles calculations of CO and CH3OH adsorption on Pt monolayer modified WC (0 0 0 1) surface	17
Effect of confinement on the behavior of superhalogen and superalkali	17
DABCO-mediated [4 + 4]-domino annulation reactions of ynones and α-cyano-α,β-unsaturated ketones: Mechanisms and the role of DABCO	17
Insights into graphdiyne-supported single Ti for water dissociation reaction	17
Comparative investigation of the reactivity of the ignored radical HO2* with that of HO* in the case of guanine/cytosine complex	17
DFT exploration of sensor performances of pristine and metal-doped graphdiyne monolayer to acetaminophen drug in terms of charge transfer and bandgap changes	17
Insight into structural, electronic, and chemical bonding properties of PEO-PEG-LiI polymer electrolyte: A first-principles investigation	16
Charge fluctuation of simple substances in 3-dimensional lattices	16
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	16
DFT studies of camptothecins cytotoxicity II. Protonated lactone forms of camptothecin	16
Editorial Board	16
Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study	16
A computational search for spin-crossover in bis(catecholate) diiron complexes	16
Impact of regiochemistry on thermal stability of trifuroxan based energetic materials: A theoretical perspective	16
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	15
Editorial Board	15
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	15
A comparative DFT study of H2S adsorption and sensor properties of pristine, mono- and bimetallic cobalt doped arsenene	15
Dynamic study of the D + DAu reaction based on a new ground potential energy surface	15
Topological description of the non-covalent interactions present within 2-(2-Hydroxyphenyl)benzothiazole analogues: An “Atoms in Molecules” investigation	15
Molecular and electronic structure of substituted BODIPY dyes: Quantum chemical study	15
Outstanding sensing property of Cu-substituted MoTe2 monolayer upon SF6 decomposed species from first-principles calculations	14
Ab initio structural study of 2-imino-4-thiazolidinone derivatives and their anti-proliferative activity against A549 and H460 human lung carcinoma cells	14
Quantum chemical exploration of the mechanism of Robinson–Gabriel reaction	14
Further revealing reaction mechanism on the oxidation behavior of the vanillyl alcohol	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	13
Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes	13
Adsorption of CO, NO and SO on Fe2-10 clusters: A computational investigation on the metal catalysed activation of atmospheric pollutants	13
Study on the electronic structures, mechanical properties, and lithium-ion migration of Mo-N co-doped LiFePO4 by first-principles	13
The stability and reactivity of neutral and charged aluminium doped carbon clusters (Al1,2C2-70,±)	13
Theoretical study of iodine compounds: Enthalpies of formation	13
Ab initio prediction of metallic nature of sp3-hybridized germanium structures	13
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	13
Computational study of chemical phenol glycosylation mechanism in the gas phase for modeling direct glycoconjugate formation in raw plant material	13
Cumulative impact of classical, weak and sulfur-centered H-bonds on structure and energetic: Homodimers of formic acid and its thio derivatives	13
Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	13
A comprehensive spectroscopic study of urocanic acid: OVGF and EOM-CCSD approaches	13
First-principles study on electronic and optical properties of sn-doped topological insulator Bi2Se3	13
Robust magnetism of the cluster assembled (Fe@In6)Ba2 crystal	13
oeINDO: Efficient determination of excitation energies and UV–Vis absorption spectra of nano-sized Zn, Cd, S and their complexes	13
Computational study of conductance through Cu, Ag, Au and Pt atomic chain contacts	12
Hydrogen shift isomerizations in the kinetics of the first and second oxidation mechanism of diethyl ether combustion	12
Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight	12
New insight into the spectroscopy of LaH by ab-initio methods	12
Proton transfer free energy and enthalpy from water to methanol	12
Theoretical study of the influence of electron push or pull bipyridine ligands on the electronic structure of Eu3+ ibuprofenate complexes	12
Boosted electronic, optical, and NLO responses of homo P-nanoclusters via conducting polymeric substituents	12
Methylphenidate drug adsorption on the pristine magnesium oxide nanotubes; a computational study	12
Biophysical study of selenocysteine and selenomethionine in the gas and solution phases	12
On the intrinsic symmetries and parameterization of fullerenes	12
Theoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous	12
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	12
Theoretical description of the preferential hydrolytic deamination of cytosine over adenine	12
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	12
Performance improvement of p-type dye sensitized solar cells by blending of dissimilar dyes	12
The DFT study on pentannulation reaction of tungsten Fischer carbene complexes	11
Understanding the adsorption behavior of C2H3Cl on pristine, Al-, and Ga-doped boron nitride nanosheets	11
Study on fire extinguishing mechanism of allophanate based on Monnex dry powder	11
Editorial Board	11
Effects of external electric fields on molecular properties of nitrogen/tetrafluoromethane complex: A density functional theory study	11
Sandwich complexes of ruthenium, and osmium with group 13 analogues of N-heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning	11
Computational selection of singlet fission colorants	11
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	11
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	11
DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction	11
Density functional theory study of the antioxidant activity of glutathione: Reaction with alloxan and its derivatives	11
The influence of local structure and intrinsic crystal-field on the EPR parameters for Nd3+ ions in Bi4Ge3O12 crystal	11

Molecular configuration, electronic properties, reaction activity of metal-free naphthalocyanine under the external electric field	11
Favorable performance of WSe2 monolayer modified by chromium catalyst for sensing thermal runaway gases H2, CO and C2H4 using first-principles theory	11
Computational probing of tavaborole-graphene oxide dual therapeutic agent against the onychomycosis fungal infections	11
Trifluoromethyl anion: Generation, stability, and SNAr reactivity in crown ether complex analyzed by theoretical calculations	11
Nonlinear optical properties and spectroscopic analysis of NB-pyrrole isosteres: Theoretical investigation	11
DFT study of chemical reactivity parameters of lithium polysulfide molecules Li2Sn(	10
Polyyne-metal complexes for use in molecular wire applications: A DFT insight	10
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	10
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	10
Theoretical investigation of Ga-corrole based dyes with different spatial structure for dye-sensitized solar cells	10
Preliminary investigation of drug impurities associated with the anti-influenza drug Favipiravir – An insilico approach	10
Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study	10
Electron density analysis of the ionized states of Watson-Crick GC base pair: A novel approach to investigate the cause of altered base pairing	10
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	10
Exploring the mechanism of compromised thermostability of aromatic l-amino acid decarboxylase from Bacillus atrophaeus through comparative molecular dynamics simulations	10
In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%	10
An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion	10
Newly designed photocatalyst of Fe4 single clusters on g-C6N6 for nitrogen reduction reaction	10
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics	10
Structural, electronic, spectroscopic and molecular docking analysis of novel hetero oxetane ring compound	10
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	10
The significance of methoxy substitution and π-spacer arrangements on carbazole donor and furofuran π-spacer based promising sensitizers for dye sensitized solar cells	10
Performance study of photocatalytic hydrogen production from ZnO double-walled nanotubes based on density functional theory	10
Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energies	10
Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage	10
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	9
Advancing optoelectronic performance of organic solar cells: Computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules	9
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	9
Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of heterocyclic derivatives with an extended π-System	9
Editorial Board	9
Elucidation of the influence of tautomerization on the physicochemical stability of photoactive anticancer drug Vemurafenib in Solutions: Computational insights	9
Different anchoring ligands for Ru complexes dyes and the effect on the performance of ZnO-based Dye-Sensitized Solar Cell (DSSC): A computational study	9
Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential	9
Shermo: A general code for calculating molecular thermochemistry properties	9
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	9
Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study	9
Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells	9
The quest of the most stable structure of a carboxyfullerene and its drug delivery limits: A DFT and QTAIM approach	9
Flexible ansatz for N-body configuration interaction	9
SF6 adsorption behavior on ZnO surfaces with deficient configurations and H coverage	9
Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	9
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	9
A graph neural network model with local environment pooling for predicting adsorption energies	9
First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages	9
Chemical reactivity and regioselectivity investigation for the formation of 3,5-disubstituted isoxazole via cycloaddition [2 + 3] and antitrypanosomal activity prediction	9
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	9
Predicting high performance optoelectronic attributes containing iso-indacenodithiophene-based photovoltaic materials for future solar cell technology	9
Revealing new non-covalent interactions in polymorphs and hydrates of Acyclovir: Hirshfeld surface analysis, NCI plots and energetic calculations	9
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives	9
Adsorption of 2-4-6.trichlorophenol on montmorillonite surface: ONIOM study	9
Adsorption of a thione bioactive derivative over different silver/gold clusters – DFT investigations	9
Adsorption properties of β-antimonene towards dioxane vapours – A first-principles study	9
Sc-decorated GaN nanotube vehicle for 5-fluorouracil anti-cancer drug delivery: A computational study	9
Adsorption of phosphine (PH	9
Mechanisms of asymmetric sulfa-Michael additions between phenylacetylene and thiolacetic acid: A DFT investigation	9
Targeting renin receptor for the inhibition of renin angiotensin aldosterone system: An alternative approach through in silico drug discovery	9
Exploring the adsorption characteristics of toxic CO gas on pristine, defective, and transition metal-doped I-AsP monolayer	9
Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms	9
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	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	8
Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products	8
Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation	8
Choice of functional for iron porphyrin density functional theory studies: Geometry, spin-state, and binding energy analysis	8
First-principles investigation on the effect of Nb and Ta doping on the hydrogen storage performance of ZrCo	8
The effects of donor–acceptor substitutions on the low lying excited states of stilbene and phenanthrene as energy harvesters: A model exact study	8
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive	8
Two-dimension black arsenic-phosphorus as a promising NO sensor: A DFT study	8
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	8
Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene – A DFT outlook	8
Theoretical evaluation of central ring doped Hexa-peri-hexabenzocoronene as Gamma-butyrolactone drug sensors	8
Pt3 cluster doped SnS2 monolayer as a gas-sensing material to C4F7N decomposition: A DFT study	8
Evaluation of the role perfect and defect boron nitride monolayer in calcium ion batteries as a anode	8
Rigorous factorization method of the vibrational and rotational contributions to the ro-vibrational partition function	8
Ni-Doped Janus HfSSe monolayer as a promising HCHO and C2H3Cl sensors in Dry-Type Reactor: A First-Principles theory	8
Characterization of o-B2N2 monolayer surface for effective sensing and detection of toxic nitrogen oxides	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
Insights of hydrogen adsorption and dissociation on Ni doped Mg4 clusters: A DFT study	8
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	8
Theoretical study of the cis–trans isomerization mechanism of azobenzene containing carboxy groups	8
First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers	8
Different functional groups dependent fluorescent properties for ESIPT-based ABTN derivatives: A theoretical study	8
Inhibitory effect of saffron components on hIAPP fibrils formation; a molecular dynamics simulation study	8
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole	8
Fluoromethane and chloromethane adsorption studies on hydrogenated C8 nanosheets – A first-principles study	8
First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y = Mo, Tc) full Heusler compounds	8
ReaxFF molecular dynamics investigation of hot spot under electric field in RDX embedded with carbon nanotube	7
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	7
Molecular electronic structure calculation via a quantum computer	7
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	7
A quantum investigation of kinetic isotope effects in the Ne + HD	7
Density functional theory based HSE06 calculations to probe the effects of defect on electronic properties of monolayer TMDCs	7
DFT insights into multifaceted properties of GaCaX3 (X = Cl, Br, I) inorganic cubic halide perovskites for advanced optoelectronic applications	7
Structural modification of graphene material by silicon mono-doping and codoping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insights from DFT	7
−DFT study of the adsorption of temozolamide anticancer drugs on the TM-adsorbed WSe2 nanocarriers: Applications to drug delivery systems	7
Novel topological reverse indices and entropies of armchair versus zigzag polyhex carbon nanotubes with spectroscopic applications	7