Computational and Theoretical Chemistry

Article	Citations
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	78
Editorial Board	75
Electronic structure correction via DFT	72
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	68
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	55
Editorial Board	54
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	54
Charge fluctuation of simple substances in 3-dimensional lattices	54
Editorial Board	52
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	51
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni	50
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	49
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	44
Molecular electronic structure calculation via a quantum computer	43
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	43
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive	42
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	41
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	41
Theoretical study on the effect of H2O on the formation mechanism of NOx precursor during 2-pyrrolidone pyrolysis	41
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	40
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	39
Theoretical analysis of the electronic and supramolecular structure of 1,3-disubstituted 2-amino-1,3-benzimidazol-2-iminium iodides	38
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	36
Electronic and structural modulation of the B- and N-doped phenine nanotubes	36
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	35

The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	33
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	33
Investigating the poisoning mechanism induced by K and SO2 coexistence in the NH3-SCR of NOx over CrMn1.5O4 catalysts	32
Adsorption and sensing properties of Pd-MoTe2 on decomposed components of C4F7N gas mixture: A first-principle study	31
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	31
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics	31
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	30
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	30
Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	30
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	29
Solid-state fluorescence modulation and DFT analysis of charge-transfer cocrystal of anthracene-chalcone-pyridine compounds	28
The sensing mechanism of Rh3 doped GaSe monolayer toward SF6 decomposition products: A first-principle study	28
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	28
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	28
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	28
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	27
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	26
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	26
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	26
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	26
First-principles study on the stability of different coordination structures of manganese (II) -pyrimidine complexes	25
Molecular insights into the adsorption and self-assembly of charged copolypeptides on silica	25
Unraveling donor-acceptor bonding in	24
First-principles study of the ability for hydrogen sorption of Li decorated nitrogen and boron-doped graphene and carbon nanotubes	24
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	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
Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	24
Computational selection of singlet fission colorants	24
Strain-bandgap quasi-linear correlation applied to modulation of NiBr2 monolayer optical properties	23
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	23
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	23
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	23
Study on water-acid synergistic effects in the diffusion of natural ester-mineral oil blends by molecular dynamics simulation	23
Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study	23
Hydrogen storage on a star-like CBe₅Li₅+ superalkali cluster featuring planar pentacoordinate carbon	23
Theoretical study on the effects of ring strain and aromaticity on epoxy-amine crosslinking reactions	22
Deposition mechanism of molecular S8 on the dolomite surface	22
Theoretical insights into the co-delivery of paclitaxel and doxorubicin on two-dimensional covalent organic frameworks	22
Elucidation of the influence of trinitro-diazinotriazine isomerism on the energetic properties and stability: Insights from DFT approach	22
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	22
Ground state properties and energy-related applications of Cs₂CaXCl₆ (X = Si, Ge) double halide perovskites: A novel DFT study	22
Oxygen evolution reaction mechanism on platinum dioxide surfaces based on density functional theory calculations	22
Investigation on the micro-mechanism of borehole instability in coalbed methane reservoirs by molecular simulation	21
Comparison of protonation and anion binding preference of Chatt-type tungsten dinitrogen complex: DFT studies	21
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	21
Adsorption of dissolved gas molecules in the transformer oil on metal (Nb, Ta, V)-doped PtS2 monolayer: A first-principles study	21
DFT study of the origin of enantioselectivity of Ni-catalyzed asymmetric hydrogenation of cyclic sulfamidate imine to chiral cyclic sulfamidates	21
Comprehensive theoretical analysis of gabapentin antiepileptic adsorption on pristine and Al-doped boron nitride nanotubes surface as a drug delivery vehicle: A DFT study	21
Quantum-mechanical study of a MO2(cyclam)+ complexes series with M = Mn, Tc, Re	21
Exploring electronic structure and spectral properties of nitrogen-doped boron clusters	21

Determination of stability constants of Cu(II)2-bistren cascade complexes by cellmetry method	21
Relativistic two-component density functional study of ethyl 2-(2-Iodobenzylidenehydrazinyl)thiazole-4-carboxylate	20
Design of novel benzidine derivatives via regioisomeric furan, oxazole, and isoxazole substitution: quantum study of charge transport	20
Computational study of mechanistic pathway and effect of zero valent metals on reductive debromination of some polybrominated biphenyls	20
Effect of structural defects in graphene on the geometry and electronic properties of adsorbed lanthanide bisphthalocyanines: A DFT analysis	20
Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO)	20
Is it possible to protect nitric oxide by the B36N36 structure?: An in-silico proposal	19
Chemical fixation of CO2 with epoxides catalyzed by DBO as activator for the LiI promoted system: A theoretical study	19
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	19
Geometries and electronic structures of Pn − 1Al (n = 20–40) cages: A DFT study	19
DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study	18
Theoretical insights into SOMO–HOMO conversion and luminescence in boracyclic radicals	18
Trichloroethylene and tetrachloroethylene adsorption studies on α-antimony phosphorous nanosheets – A first-principles study	18
Atmospheric reaction of chlorine radical and cyclic amide: A theoretical approach	18
Adsorption of organic pollutants on B12N12 and Al12N12 nanocages	18
Cd adsorption and detection by silver clusters supported on carbon dots surface: A computational study	18
Multiscale exploration of ionic liquids for the separation of n-butanol/n-butyl acetate azeotrope	18
Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects	18
First-principles calculations for comparative band structure study of SrTiO3 perovskite on bulk and layered phases for efficient optoelectronic conversion	18
Understanding adsorption ability of CNT (6, 6-6) and BNNT (6, 6-7) nanotubes for a novel hybrid pyrazole-indole drug, InPy-7a	18
The curious case of S4N4 − A reinvestigation	17
Nitriles with exceptionally high proton affinity due to a C–N bond formation upon protonation	17
Aluminum clusters graphene supported a DFT-based genetic algorithm study	17
Investigating the role of water molecules and its impact on the properties of hydrated vasodilator and anti-asthmatic theophylline agent	17
Chalcones from the deep: in silico medicinal chemistry and quantum chemical insights into their anticancer and anti-HIV potency	17
Pristine and Ni-doped WTe2 monolayer for adsorption and sensing of C2H2 and C2H4 in oil-immersed transformers: A DFT study	17
Nonadiabatic electron dynamics effects on high-harmonic generation spectrum of	17
Z-scheme van der Waals heterostructure of BC6N/Blue-Phosphorene as a promising visible-light photocatalyst	17
Designing of thermally activated delayed fluorescence in star-fused Benzotrithiophene isomers: A model exact study	17
DFT study for hydrogen storage on γ-Boron-Graphyne decorated with Li atoms	17
Separation and adsorption of SF6 and its decomposition products in SF6/N2 mixtures by Co-BTC	17
Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments	17
First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers	17
Adsorption of methane and carbon dioxide on boron, aluminum, and gallium-coordinated ortho-phenylene-bridged cyclic pyrrole complexes	17
Enhanced chemical activity and gas sensing performance of silicene nanosheets by noble metal (Au, Ag) decoration: A DFT study	17
First-principles calculations to investigate the oxygen deficiency effect on optoelectronic and mechano-thermoelectric properties of BaTiO3-δ (δ = 0, 0.5, 1)	17
Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: A DFT study	16
Theoretical investigation of the nickel-catalyzed Mizoroki-Heck/Amination reaction towards the synthesis of biologically active Indolo[2,1-a] isoquinolines derivatives	16
Pyrolysis mechanism of tetrahydrotricyclopentadiene by ReaxFF reactive molecular dynamics simulations	16
Electronic structure of hafnium monocarbide (HfC) and its ion (HfC+)	16
Influence of external electric field on molecular microscopic descriptors of non-polar insulating gases	16
Editorial Board	16
Predicting decomposition temperatures and carbonization feasibility of heterocycles with their decomposition mechanism	16
Exploring elastic anisotropies, mechanical, thermodynamic, optical properties and structural stability of the new possible 312 MAX phases Hf 16
Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation	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
First principles study of the behavior of H atoms at TiO/V interface	15
A comparative study of the potential energy surfaces of (CO)2, CO-CS and (CS)2	15
The dependence of EPR g-factors on the local structure for tetragonal Nd3+ and Er3+ centers in CaF2 crystals	15
Computational study on single atom anchored on B2C3P monolayer as electrocatalysts for nitrogen reduction reaction	15
Investigating optical, electronic, and thermoelectric properties of X2ScIO6 (X = K, Rb, and Cs) double perovskite semiconductors for green energy applications	15
Solvent-induced second-order NLO switches: The photochromic cyclometalated rhenium complexes	15
Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation	15
A DFT study on the antioxidant mechanism of hibiscetin against the scavenging of hydroxyl and hydroperoxyl radicals	15
Theoretical exploration of the effects of alkali metal atoms on the structures and electronic properties of silicon clusters	15
Molecular engineering for efficient photocatalytic hydrogen evolution: regulating charge separation in thiazole-based covalent organic frameworks	15
Permeation of gabapentin through LAT1: A comparative study between graphene and cell membrane	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
Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study	15
Research on N, Ne, and P adsorption on boron-germanene nanoribbons for nano sensor applications	15
Computational screening of metal-doped borospherene B40 for 5-fluorouracil drug delivery	15
Effects of additives on Li2O2 formation and the stability of Li O2 intermediates with different solvents	15
Probing the molecular and electronic structures of higher transition metal carbonyls [Ru(CO)4SiX] (X = O, S, Se, Te): A DFT study	15
Methylene blue adsorption by metal-decorated fullerenes: DFT assessments	15
Sr2B8: A new member to the σ and π double aromaticity	15
Investigating electronic and optical properties of pyrochlore oxides Ta2A2O7 (A = Cd and Ge) for promising optoelectronic applications	14
Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights	14
Halogen substitution effects in Chlorostannate(II) hybrid material: Insights from DFT study on 2(C4H4FN3O)·SnX6·2(H2O), (X = F, Cl, Br, I)	14
Multi-element doping of cyclic [3]anthracene for high-performance bifunctional Electrocatalysis in water splitting	14
Adsorption and sensing performances of vacancy defects and Cu-embedded GaN/MoTe2 heterostructure for harmful gases: A DFT study	14
First principles investigation on zigzag nanoribbons of X-Nitrides (X=B,Al,Ga) for hydrogen cyanide gas sensor	14
Quantum-chemical insights into the thermodynamic and electronic characteristics of monoterpene hydrocarbons	14
Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems	14
The CuTe Molecule: Theoretical investigation of the electronic structure and dipole moments of the ground and lowest excited states with rovibrational calculations	14
Poly(3-aminophenylboronic acid) as a sensitive electrical and optical sensor material for detection of some air pollutants: A computational study	14
AlB4 monolayer: A promising high-capacity anode material for magnesium-ion batteries	14
Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate	14
The computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug	13
The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study	13
Photosubstitution reaction of a bidentate ligand in a Ru(II) complex in aqueous solution	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
Neutral and cation 1,2-dichloropropane molecular structures and energies investigated by DFT and ab initio methods	13
Modelling gas adsorption onto Al12(Zn)N12 surfaces: A theoretical study of CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 interactions	13
Dual-function promotion of 1,3-dioxolane in hydrogen hydrates: High capacity and anomalous thermal stability	13
Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound	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
Transport through a biphenyl system as a function of torsion angle: An effective coupling model approach	13
Size-dependent interactions between graphene quantum dots and multidrug resistance protein (MDR-1)	13
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	13
Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study	13
Editorial Board	13
Editorial Board	13
Quantum chemical investigation of (B, Al, Ga, Ge, Si, N, and P)-doped C60 in sensing Ferulic acid	13
Editorial Board	13
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	13
Structural and optoelectronic properties of L-Citrulline based systems: An overview through Density Functional theory	13
Magnetic properties of 3d metal atoms embedded in a new two-dimensional carbon sheet	12
First-principles study of structural, electronic, optical and thermoelectric properties of rare earth based perovskites XAlO3 (X = Sm, Eu, Gd)	12
Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters	12
Insights into the electronic, optical, and catalytic properties of finite biphenylene nanoribbons: First-principles study	12
A theoretical quest for laetrile drug delivery by neutral, cationic, and anionic gold nanoparticles	12
Hydrogen storage capacities of first-row transition-metal modified phosphorene: A computational study	12
Rational design of dimeric 1,3-diphenylisobenzosilole (DPBS) for better optoelectronic applications and their photophysical properties	12
Non-covalent interactions in biocompatible platforms for drug delivery: Mg2(olsalazine) Metal-Organic Framework with phenylethylamine, dopamine and sertraline	12
Computational profiling of the fast, base-free synthesis of quinolin-2(1H)-ones	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
Strain engineering of photocatalytic performance of g-C3N6 for sustainable building environment remediation	12
Ab initio study of lead-free K₂ScInX₆ (X = F, Cl, Br, I) halide double perovskites for sustainable optoelectronics	12
Effect on Au adatom of the different configurations of BnNn (n = 1–3) co-doped graphene	12
Adsorption of NH3 on TiN and Si3N4 surfaces: A theoretical study	12
Density functional theory analysis of structural, electronic, and optical properties of major cocoa butter fatty acid crystals: Palmitic, stearic, oleic, and linoleic	12
Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study	12
Accelerating the discovery of ionic liquids for zinc electrochemical applications	12
Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties	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
Dissociative chemisorption of H2O on Re8O14/ReO3-Od interface: First-principles & AIMD study	12
A theoretical study on the separation of CO2/CH4 through MFI zeolite	12
Theoretical prediction of the electronic properties and hydrogen evolution reaction performance of 3d-transition-metal-doped 2D Janus MoSSe	12
First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries	12
A DFT approach towards therapeutic potential of phosphorene as a novel carrier for the delivery of felodipine (cardiovascular drug)	12
Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug	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	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
Study of skyrmions stability in strained VTe2 monolayer using DFT calculations and Monte-Carlo simulations	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
Exploring the potential of ZnSe nanocage as a promising tool for CO2 and SO2 sensing: A computational study	11
Atomic radial correlation energy density components	11
Evaluation of the second-order nonlinear optical properties of oxasmaragdyrin-BODIPY derivatives	11
Investigation of structural, electronic, and optical properties of zintl phase of Ba3In2As4: A DFT study for optoelectronic application	11
Solvent-induced 1H NMR chemical shifts of annulenes	11
How to treat dispersion terms properly for ligand exchange reactions and supramolecular binding complexes in solution	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
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
Interaction of carbon nanotube with anti-cancer drugs Busulfan and Mercaptopurine: A DFT study	11
Linear, nonlinear optical properties and structure-property relationships in ESIPT-rhodols	11
CO oxidation over three-dimensional transition metal-doped CeO2 catalysts: A density functional calculation study	11
The hydrogen storage properties of C3N under an electric field	11
Metal-adorned borophene for efficient glucose adsorption	11
Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation	11
Adsorption and sensing of vildagliptin on coinage metal nanoclusters: DFT, MD and spectroscopic insights	11
Theoretical insights into energy and charge transfer mechanisms in curcumin–nanographene hybrids: toward bio-inspired photonic and sensing applications	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
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
Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives	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
First-principles study of Ni/Cu doped Janus ZrSSe monolayers for selective and high-affinity sensing of industrial pollutant gases	11
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	11
Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations	11
Enhancing surface oxygen retention through Mn doping in LiNiO2 cathode for next-generation lithium-ion batteries	10
New insights into the covalent functionalization of black and blue phosphorene	10
Vertical π-extension of dibenzopentalene: A combined experimental and computational study of a phenanthreno-benzopentalene derivative	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
Theoretical insights on the interaction between p-synephrine and Metformin: A DFT, QTAIM and Drug-Likeness investigation	10
ESIPT process of a chalcone derivative: Electronic structure calculations and nonadiabatic dynamics simulations	10
Molecular engineering of novel push-pull biphenylene bridge chromophores for achieving remarkable nonlinear optical properties and tuning aromaticity	10
Comparison of quantum chemical approach and mixed approach using AI in study of reactions involving silanediamides	10
Theoretical insights into the excited-state intramolecular proton transfer in diacetyl naphthalenediamine and its derivatives	10
Atomic-scale nucleation pathways of MgAl2O4 particle in molten steel	10
Calculation of the mobility-lifetime product of charge carriers in cubic CsPbX3 (X = Cl, Br, I) perovskites under pressure	10
A DFT study on boron-nitrogen helicenes	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
Acrolein detection in gaseous, aqueous, and oil phases through CaO, MgO, and BeO nanocages based on DFT	10
Structural, electronic, and magnetic properties of CrMnPb (n = 3–20) clusters	10
The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study	10
Quantum control of optoelectronic and thermodynamic properties of dopamine molecule in external electric field : A DFT and TD-DFT study	10
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	10
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	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 investigation on the structure-activity relationship for methane activation in Cu-CHA zeolite	10
First-principles study of hydrogen adsorption energy and preferred storage site in Mg Ni alloys	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 DFT assessment of the activation barrier for concerted proton transfer in cyclic water clusters (H2O)n where n = 3–8	9