Computational and Theoretical Chemistry

Article	Citations
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	84
Editorial Board	79
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	79
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	75
Editorial Board	61
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	59
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni	57
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	55
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	54
Molecular electronic structure calculation via a quantum computer	52
Theoretical study on the effect of H2O on the formation mechanism of NOx precursor during 2-pyrrolidone pyrolysis	50
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	50
Theoretical analysis of the electronic and supramolecular structure of 1,3-disubstituted 2-amino-1,3-benzimidazol-2-iminium iodides	47
Electronic and structural modulation of the B- and N-doped phenine nanotubes	46
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	44
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	43
Adsorption and sensing properties of Pd-MoTe2 on decomposed components of C4F7N gas mixture: A first-principle study	43
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	42
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	42
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	41
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	40
Solid-state fluorescence modulation and DFT analysis of charge-transfer cocrystal of anthracene-chalcone-pyridine compounds	40
The sensing mechanism of Rh3 doped GaSe monolayer toward SF6 decomposition products: A first-principle study	38
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	37
Exploring the role of hydrostatic pressure variation in tailoring essential physical properties of thermodynamically stable La2Zr2O7 pyrochlore oxide for high-performance photovoltaics: A first princi	34

Molecular insights into the adsorption and self-assembly of charged copolypeptides on silica	33
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	33
Computational selection of singlet fission colorants	32
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	32
Unraveling donor-acceptor bonding in	32
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	31
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	31
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	31
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	30
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	29
Hydrogen storage on a star-like CBe₅Li₅+ superalkali cluster featuring planar pentacoordinate carbon	29
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	29
First-principles study of the ability for hydrogen sorption of Li decorated nitrogen and boron-doped graphene and carbon nanotubes	29
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	29
First-principles study on the stability of different coordination structures of manganese (II) -pyrimidine complexes	28
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	28
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	28
Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study	27
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	27
Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	27
Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	27
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	26
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive	25
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	25
Electronic structure correction via DFT	25
Investigating the poisoning mechanism induced by K and SO2 coexistence in the NH3-SCR of NOx over CrMn1.5O4 catalysts	25
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics	25
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	25
Ground state properties and energy-related applications of Cs₂CaXCl₆ (X = Si, Ge) double halide perovskites: A novel DFT study	24
Theoretical study on the effects of ring strain and aromaticity on epoxy-amine crosslinking reactions	24
Strain-bandgap quasi-linear correlation applied to modulation of NiBr2 monolayer optical properties	24
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	24
Covalent triazine framework (CTF-0) as a drug delivery system for anti-cancer drugs mercaptopurine and thiotepa: A DFT and MD simulation study on drug adsorption	24
Elucidation of the influence of trinitro-diazinotriazine isomerism on the energetic properties and stability: Insights from DFT approach	24
DFT study of the origin of enantioselectivity of Ni-catalyzed asymmetric hydrogenation of cyclic sulfamidate imine to chiral cyclic sulfamidates	23
Deposition mechanism of molecular S8 on the dolomite surface	23
Quantum-mechanical study of a MO2(cyclam)+ complexes series with M = Mn, Tc, Re	23
Exploring electronic structure and spectral properties of nitrogen-doped boron clusters	23
Investigation on the micro-mechanism of borehole instability in coalbed methane reservoirs by molecular simulation	23
Comparison of protonation and anion binding preference of Chatt-type tungsten dinitrogen complex: DFT studies	23
Determination of stability constants of Cu(II)2-bistren cascade complexes by cellmetry method	22
Design of novel benzidine derivatives via regioisomeric furan, oxazole, and isoxazole substitution: quantum study of charge transport	22
Effect of structural defects in graphene on the geometry and electronic properties of adsorbed lanthanide bisphthalocyanines: A DFT analysis	22
Adsorption of CO, NO, and SO2 gases on pristine and single Ni3 cluster doped arsenene monolayer for its potential application as sensor or adsorbent by density functional theory study	22
Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO)	22
Relativistic two-component density functional study of ethyl 2-(2-Iodobenzylidenehydrazinyl)thiazole-4-carboxylate	22
Chemical fixation of CO2 with epoxides catalyzed by DBO as activator for the LiI promoted system: A theoretical study	22
DFT study of the structural, electronic, and optical properties of SiAs, SiGe, and SiSn quantum dots with potential implications for nanoelectronic and sensing applications	21
Multiscale exploration of ionic liquids for the separation of n-butanol/n-butyl acetate azeotrope	21
Nitriles with exceptionally high proton affinity due to a C–N bond formation upon protonation	21

DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study	21
Trichloroethylene and tetrachloroethylene adsorption studies on α-antimony phosphorous nanosheets – A first-principles study	21
Adsorption of organic pollutants on B12N12 and Al12N12 nanocages	21
Geometries and electronic structures of Pn − 1Al (n = 20–40) cages: A DFT study	21
Theoretical insights into SOMO–HOMO conversion and luminescence in boracyclic radicals	21
Understanding adsorption ability of CNT (6, 6-6) and BNNT (6, 6-7) nanotubes for a novel hybrid pyrazole-indole drug, InPy-7a	20
Investigating the role of water molecules and its impact on the properties of hydrated vasodilator and anti-asthmatic theophylline agent	19
Theoretical insights into the co-delivery of paclitaxel and doxorubicin on two-dimensional covalent organic frameworks	19
Adsorption of methane and carbon dioxide on boron, aluminum, and gallium-coordinated ortho-phenylene-bridged cyclic pyrrole complexes	19
Z-scheme van der Waals heterostructure of BC6N/Blue-Phosphorene as a promising visible-light photocatalyst	19
Cd adsorption and detection by silver clusters supported on carbon dots surface: A computational study	19
Aluminum clusters graphene supported a DFT-based genetic algorithm study	19
Is it possible to protect nitric oxide by the B36N36 structure?: An in-silico proposal	19
First-principles calculations to investigate the oxygen deficiency effect on optoelectronic and mechano-thermoelectric properties of BaTiO3-δ (δ = 0, 0.5, 1)	18
The curious case of S4N4 − A reinvestigation	18
Chalcones from the deep: in silico medicinal chemistry and quantum chemical insights into their anticancer and anti-HIV potency	18
Study on water-acid synergistic effects in the diffusion of natural ester-mineral oil blends by molecular dynamics simulation	18
Computational study of mechanistic pathway and effect of zero valent metals on reductive debromination of some polybrominated biphenyls	18
Pristine and Ni-doped WTe2 monolayer for adsorption and sensing of C2H2 and C2H4 in oil-immersed transformers: A DFT study	18
First-principles calculations for comparative band structure study of SrTiO3 perovskite on bulk and layered phases for efficient optoelectronic conversion	18
Oxygen evolution reaction mechanism on platinum dioxide surfaces based on density functional theory calculations	18
Designing of thermally activated delayed fluorescence in star-fused Benzotrithiophene isomers: A model exact study	18
Electronic structure, nature of bond and carbonyl vibrational frequency analysis of half-sandwich complexes [(η6-arene)M(CO)3] (arene = hexafluorobenzene, 1,3,5-trifluorobenzene, benzene, 1,3,5-trimet	18
Separation and adsorption of SF6 and its decomposition products in SF6/N2 mixtures by Co-BTC	18
DFT study for hydrogen storage on γ-Boron-Graphyne decorated with Li atoms	18
Atmospheric reaction of chlorine radical and cyclic amide: A theoretical approach	18
Comprehensive theoretical analysis of gabapentin antiepileptic adsorption on pristine and Al-doped boron nitride nanotubes surface as a drug delivery vehicle: A DFT study	18
Enhanced chemical activity and gas sensing performance of silicene nanosheets by noble metal (Au, Ag) decoration: A DFT study	18
Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study	17
DFT-based insight into the structural, optoelectronic, and elastic properties of an (HCNO)12 elastin fragment	17
Investigating electronic and optical properties of pyrochlore oxides Ta2A2O7 (A = Cd and Ge) for promising optoelectronic applications	17
N⋯H N versus O⋯H N intramolecular hydrogen bonding in E- and Z-isomers of para-substituted phenylhydrazones: Differential nature of the H-bonds and the exception of para-CN substituent	17
Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects	17
Computational study on single atom anchored on B2C3P monolayer as electrocatalysts for nitrogen reduction reaction	17
Optoelectronic properties of h-BN/InSe heterostructures with different twist angles	17
Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study	17
Adsorption of dissolved gas molecules in the transformer oil on metal (Nb, Ta, V)-doped PtS2 monolayer: A first-principles study	17
Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation	17
Effects of additives on Li2O2 formation and the stability of Li O2 intermediates with different solvents	17
Molecular engineering for efficient photocatalytic hydrogen evolution: regulating charge separation in thiazole-based covalent organic frameworks	17
First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers	17
Theoretical investigation of the nickel-catalyzed Mizoroki-Heck/Amination reaction towards the synthesis of biologically active Indolo[2,1-a] isoquinolines derivatives	16
Structures and proton transfer processes of methionine effected by heavy metal cations (Pb2+, Hg2+, and As3+) in the gas phase and aqueous solution	16
Nonadiabatic electron dynamics effects on high-harmonic generation spectrum of	16
Poly(3-aminophenylboronic acid) as a sensitive electrical and optical sensor material for detection of some air pollutants: A computational study	16
Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: A DFT study	16
First principles investigation on zigzag nanoribbons of X-Nitrides (X=B,Al,Ga) for hydrogen cyanide gas sensor	16
Predicting decomposition temperatures and carbonization feasibility of heterocycles with their decomposition mechanism	16
Permeation of gabapentin through LAT1: A comparative study between graphene and cell membrane	16
First principles study of the behavior of H atoms at TiO/V interface	16
A comparative study of the potential energy surfaces of (CO)2, CO-CS and (CS)2	16
Probing the molecular and electronic structures of higher transition metal carbonyls [Ru(CO)4SiX] (X = O, S, Se, Te): A DFT study	16
The dependence of EPR g-factors on the local structure for tetragonal Nd3+ and Er3+ centers in CaF2 crystals	16
Editorial Board	16
Methylene blue adsorption by metal-decorated fullerenes: DFT assessments	16
Theoretical exploration of the effects of alkali metal atoms on the structures and electronic properties of silicon clusters	16
Adsorption and sensing performances of vacancy defects and Cu-embedded GaN/MoTe2 heterostructure for harmful gases: A DFT study	16
Research on N, Ne, and P adsorption on boron-germanene nanoribbons for nano sensor applications	16
Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation	15
Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate	15
Electronic structure of hafnium monocarbide (HfC) and its ion (HfC+)	15
Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems	15
Influence of external electric field on molecular microscopic descriptors of non-polar insulating gases	15
AlB4 monolayer: A promising high-capacity anode material for magnesium-ion batteries	15
Exploring elastic anisotropies, mechanical, thermodynamic, optical properties and structural stability of the new possible 312 MAX phases Hf 15
Halogen substitution effects in Chlorostannate(II) hybrid material: Insights from DFT study on 2(C4H4FN3O)·SnX6·2(H2O), (X = F, Cl, Br, I)	15
Sr2B8: A new member to the σ and π double aromaticity	15
The CuTe Molecule: Theoretical investigation of the electronic structure and dipole moments of the ground and lowest excited states with rovibrational calculations	15
Computational screening of metal-doped borospherene B40 for 5-fluorouracil drug delivery	15
Structural and optoelectronic properties of L-Citrulline based systems: An overview through Density Functional theory	15
Quantum-chemical insights into the thermodynamic and electronic characteristics of monoterpene hydrocarbons	15
Investigating the influence of vacancy and rhodium doping on nickel-based single-atom catalysts for methane dehydrogenation: A Brønsted–Evans–Polanyi analysis via density functional theory	15
Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights	15
A DFT study on the antioxidant mechanism of hibiscetin against the scavenging of hydroxyl and hydroperoxyl radicals	14
Modelling gas adsorption onto Al12(Zn)N12 surfaces: A theoretical study of CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 interactions	14
Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotina	14
Editorial Board	14
Editorial Board	14
Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound	14
Investigating optical, electronic, and thermoelectric properties of X2ScIO6 (X = K, Rb, and Cs) double perovskite semiconductors for green energy applications	14

Sensing attributes of β-arsenene nanosheets towards acetaldehyde and acrolein vapours – A first-principles study	14
Neutral and cation 1,2-dichloropropane molecular structures and energies investigated by DFT and ab initio methods	14
The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study	14
Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments	14
First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and th	14
Solvent-induced second-order NLO switches: The photochromic cyclometalated rhenium complexes	14
The computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug	14
Multi-element doping of cyclic [3]anthracene for high-performance bifunctional Electrocatalysis in water splitting	14
Size-dependent interactions between graphene quantum dots and multidrug resistance protein (MDR-1)	13
Accelerating the discovery of ionic liquids for zinc electrochemical applications	13
Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation	13
Density functional theory analysis of structural, electronic, and optical properties of major cocoa butter fatty acid crystals: Palmitic, stearic, oleic, and linoleic	13
Transport through a biphenyl system as a function of torsion angle: An effective coupling model approach	13
Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug	13
Similarity and dissimilarity between water and methanol in solvent effects on the spectroscopic properties of aniline: Molecular dynamics and time-dependent DFT studies	13
Ab initio study of lead-free K₂ScInX₆ (X = F, Cl, Br, I) halide double perovskites for sustainable optoelectronics	13
Theoretical prediction of the electronic properties and hydrogen evolution reaction performance of 3d-transition-metal-doped 2D Janus MoSSe	13
Editorial Board	13
Solvation effects on the excitation dynamics, structural and photorelaxation, quantum chemical investigation, and photophysical properties of 2D p-expanded quinoidal terthiophene (2DQTTs): Outlook fro	13
Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study	13
Hydrogen storage capacities of first-row transition-metal modified phosphorene: A computational study	13
A theoretical quest for laetrile drug delivery by neutral, cationic, and anionic gold nanoparticles	13
Effect on Au adatom of the different configurations of BnNn (n = 1–3) co-doped graphene	13
Rational design of dimeric 1,3-diphenylisobenzosilole (DPBS) for better optoelectronic applications and their photophysical properties	13
Mutations remodel interaction networks in mixed Aβ(14–23) oligomers: a molecular dynamics study	12
Theoretical investigations of α,β-unsaturated carboxylic acids and related compounds: Non-covalent interactions and through-space indirect spin-spin couplings as common structural features	12
Investigation of structural, electronic, and optical properties of zintl phase of Ba3In2As4: A DFT study for optoelectronic application	12
Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters	12
A theoretical study on the separation of CO2/CH4 through MFI zeolite	12
Computational profiling of the fast, base-free synthesis of quinolin-2(1H)-ones	12
Magnetic properties of 3d metal atoms embedded in a new two-dimensional carbon sheet	12
Theoretical insights into the effects of solvent polarity on the ESDPT behaviors for 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol fluorophore	12
Dissociative chemisorption of H2O on Re8O14/ReO3-Od interface: First-principles & AIMD study	12
Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations	12
Metal-adorned borophene for efficient glucose adsorption	12
How to treat dispersion terms properly for ligand exchange reactions and supramolecular binding complexes in solution	12
Strain engineering of photocatalytic performance of g-C3N6 for sustainable building environment remediation	12
Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties	12
Non-covalent interactions in biocompatible platforms for drug delivery: Mg2(olsalazine) Metal-Organic Framework with phenylethylamine, dopamine and sertraline	12
Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives	12
Evaluation of the second-order nonlinear optical properties of oxasmaragdyrin-BODIPY derivatives	12
Solvent-induced 1H NMR chemical shifts of annulenes	12
Understanding the interaction mechanism of CO2 and position isomeric organic absorbents by density functional theory	12
Dopant-free hole transport materials for perovskite solar cells and donor molecules for organic solar cells	12
Adsorption of NH3 on TiN and Si3N4 surfaces: A theoretical study	12
Toward metal- and catalyst-free Reactions: Deciphering the substituent and external electric field effects on the Diels-Alder reaction between ethylene and nitrosoethylene	12
Insights into the electronic, optical, and catalytic properties of finite biphenylene nanoribbons: First-principles study	12
Stark effect and complex dielectric response in doped toroidal core/shell quantum rings with finite confinement	11
A computational characterization of the reaction mechanisms for the reactions N(2D) + CH3CN and HC3N and implications for the nitrogen-rich organic chemistry of Titan	11
Quantum chemical investigation of (B, Al, Ga, Ge, Si, N, and P)-doped C60 in sensing Ferulic acid	11
Linear, nonlinear optical properties and structure-property relationships in ESIPT-rhodols	11
Atomic-scale nucleation pathways of MgAl2O4 particle in molten steel	11
Expression of Concern “Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNTs) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations” [Comput. T	11
Novel insight on aromaticity enhancement of pyridone heterocycles using the anomeric effect-Schleyer hyperconjugation aromaticity: A DFT and NBO study	11
Chemical kinetics and mechanism of BOH (1A') reaction with CH2 (3B1)	11
Atomic radial correlation energy density components	11
First-principles study of Ni/Cu doped Janus ZrSSe monolayers for selective and high-affinity sensing of industrial pollutant gases	11
ReaxFF reactive molecular dynamic simulation and density functional theory calculation of pyrolysis mechanism and electronic characteristic of lignin with the addition of plastics	11
Theoretical insights into energy and charge transfer mechanisms in curcumin–nanographene hybrids: toward bio-inspired photonic and sensing applications	11
Computational approach to establish molecularly imprinted polymers interaction of functional monomer methacrylic acid and template norfloxacin	11
The hydrogen storage properties of C3N under an electric field	11
A DFT study on boron-nitrogen helicenes	11
Quantum control of optoelectronic and thermodynamic properties of dopamine molecule in external electric field : A DFT and TD-DFT study	11
Interaction of carbon nanotube with anti-cancer drugs Busulfan and Mercaptopurine: A DFT study	11
Fully relativistic study of polyatomic closed-shell E121X3 (X = I, At, Ts) molecules: Effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian	11
Adsorption and sensing of vildagliptin on coinage metal nanoclusters: DFT, MD and spectroscopic insights	11
Yttrium-encapsulated fullerene (Y@C80) mono-doping with As, Bi, Sb, and P for the enhanced sensing of methylmalonic acid (MMA) as a biomarker for vitamin B12 deficiency: A DFT study	11
First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries	11
First-principles study of structural, electronic, optical and thermoelectric properties of rare earth based perovskites XAlO3 (X = Sm, Eu, Gd)	11
Coronene and BN isosters of coronene: Revealing the electron density distribution using magnetic shielding maps	11
Calculation of the mobility-lifetime product of charge carriers in cubic CsPbX3 (X = Cl, Br, I) perovskites under pressure	11
New insights into the covalent functionalization of black and blue phosphorene	11
Vertical π-extension of dibenzopentalene: A combined experimental and computational study of a phenanthreno-benzopentalene derivative	11
Panic and depressive disorders: DAM related to symptom control	11
Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation	11
The performance and efficiency of twelve range-separated hybrid DFT functionals for calculation of the magnetic exchange coupling constants of di-nuclear first row transition metal complexes	11
Adsorption and sensing properties of Janus MoTeSe materials for characteristic gases (H2, CO, C2H4) in thermal runaway of lithium-ion batteries: A DFT study	11
Acrolein detection in gaseous, aqueous, and oil phases through CaO, MgO, and BeO nanocages based on DFT	10
CO oxidation over three-dimensional transition metal-doped CeO2 catalysts: A density functional calculation study	10
Study of skyrmions stability in strained VTe2 monolayer using DFT calculations and Monte-Carlo simulations	10
A comparative density functional theory (DFT) and molecular dynamics study on Natamycin and Cefmetazole as effective corrosion inhibitor for mild steel: Electronic properties and adsorption behavior	10
Enhancing surface oxygen retention through Mn doping in LiNiO2 cathode for next-generation lithium-ion batteries	10
Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach	10
A theoretical study of the effect of end-group and center backbone modifications on the optoelectronic properties of Y6-based asymmetric LL3 non-fullerene	10
Theoretical insights into the excited-state intramolecular proton transfer in diacetyl naphthalenediamine and its derivatives	10
The possibility of using the Zn (II) Butadiyne-linked porphyrin nanoring for detection and adsorption of AsH3, NO2, H2O, SO2, CS2, CO, and CO2 gases	10
Potassium decoration on graphenyldiene monolayer for advanced reversible hydrogen storage	10
Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties	10
Selective recognition of alkali metal ions by Azocalix[4]arene-based quinone receptors: A DFT study	10
Structural, electronic, and magnetic properties of CrMnPb (n = 3–20) clusters	10
Exploring the potential of ZnSe nanocage as a promising tool for CO2 and SO2 sensing: A computational study	10
Editorial Board	10
A DFT study to explore structural, electronic, optical and mechanical properties of lead-free Na2MoXO6 (X = Si, Ge, Sn) double perovskites for photovoltaic and optoelectronic applications	10
Investigation upon the [Ru(CO)4GeX] (X = O, S, Se and Te) complexes: decoding structure, bonding and electronic properties via density functional theory	10
First-principles calculations to investigate structural, elastic, phonon, electronic and optical properties of FrZnF3 Fluoroperovskite for solar applications	10