Computational and Theoretical Chemistry

Article	Citations
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	94
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	93
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	89
Editorial Board	72
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	60
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	51
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	50
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles	50
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	50
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	48
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	47
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	46
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	46
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	45
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	44
Editorial Board	43
Computational selection of singlet fission colorants	42
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP	40
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	40
Theoretical study of photovoltaic performances of Ru, Rh and Ir half sandwich complexes containing N,N chelating ligands in Dye-Sensitized Solar Cells (DSSCs). DFT and TD-DFT investigation	40
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	39
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni	39
Electronic structure correction via DFT+U+	37

Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	37
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	36
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics	35
Molecular electronic structure calculation via a quantum computer	35
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	35
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	34
Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	34
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	33
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	33
Different anchoring ligands for Ru complexes dyes and the effect on the performance of ZnO-based Dye-Sensitized Solar Cell (DSSC): A computational study	32
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	31
Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study	31
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	31
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive	30
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	29
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	29
Investigating the poisoning mechanism induced by K and SO2 coexistence in the NH3-SCR of NOx over CrMn1.5O4 catalysts	27
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	27
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	27
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	26
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	25
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	25
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	25
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	25
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer	25
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	25
Strain-bandgap quasi-linear correlation applied to modulation of NiBr2 monolayer optical properties	24
Exploring electronic structure and spectral properties of nitrogen-doped boron clusters	24
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory	24
Hydrogen bonding in liquid water at 1 GPa : Molecular dynamics simulation study of TIP4P/2005 water model	24
Theoretical insights into the co-delivery of paclitaxel and doxorubicin on two-dimensional covalent organic frameworks	24
Adsorption of organic pollutants on B12N12 and Al12N12 nanocages	23
Determination of stability constants of Cu(II)2-bistren cascade complexes by cellmetry method	23
Z-scheme van der Waals heterostructure of BC6N/Blue-Phosphorene as a promising visible-light photocatalyst	23
Quantum-mechanical study of a MO2(cyclam)+ complexes series with M = Mn, Tc, Re	23
DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study	23
Mechanism of diethylamine/DBU-catalyzed cycloaddition of azides to unsaturated aldehydes: A quantum mechanical investigation	23
DFT study for hydrogen storage on γ-Boron-Graphyne decorated with Li atoms	22
Nitriles with exceptionally high proton affinity due to a C–N bond formation upon protonation	22
Enhanced chemical activity and gas sensing performance of silicene nanosheets by noble metal (Au, Ag) decoration: A DFT study	22
The curious case of S4N4 − A reinvestigation	22
Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations	21
Trichloroethylene and tetrachloroethylene adsorption studies on α-antimony phosphorous nanosheets – A first-principles study	21
Chemical fixation of CO2 with epoxides catalyzed by DBO as activator for the LiI promoted system: A theoretical study	20
Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells	20
Oxygen evolution reaction mechanism on platinum dioxide surfaces based on density functional theory calculations	20
Comparison of protonation and anion binding preference of Chatt-type tungsten dinitrogen complex: DFT studies	20
Pristine and Ni-doped WTe2 monolayer for adsorption and sensing of C2H2 and C2H4 in oil-immersed transformers: A DFT study	20
Relativistic two-component density functional study of ethyl 2-(2-Iodobenzylidenehydrazinyl)thiazole-4-carboxylate	19
Computational quantitation of the aldehyde forms of aldohexoses and disaccharides composed of d-glucose: Predictions of their reactivities in the Maillard reaction	19

Geometries and electronic structures of Pn − 1Al (n = 20–40) cages: A DFT study	19
Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO)	19
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	18
Computational study of mechanistic pathway and effect of zero valent metals on reductive debromination of some polybrominated biphenyls	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
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	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
Elucidation of the influence of trinitro-diazinotriazine isomerism on the energetic properties and stability: Insights from DFT approach	18
Deposition mechanism of molecular S8 on the dolomite surface	18
Atmospheric reaction of chlorine radical and cyclic amide: A theoretical approach	18
Partial transfer of bridging atom in halogen-bonded complexes	18
Aluminum clusters graphene supported a DFT-based genetic algorithm study	18
Adsorption of methane and carbon dioxide on boron, aluminum, and gallium-coordinated ortho-phenylene-bridged cyclic pyrrole complexes	18
Investigating the role of water molecules and its impact on the properties of hydrated vasodilator and anti-asthmatic theophylline agent	17
First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X = I, Br, Cl) for solar cell applications	17
Electronic and photovoltaic properties of triphenylamine-based molecules with D-π-A-A structures	17
First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers	17
Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects	17
Cd adsorption and detection by silver clusters supported on carbon dots surface: A computational study	17
Effect of structural defects in graphene on the geometry and electronic properties of adsorbed lanthanide bisphthalocyanines: A DFT analysis	17
Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors	17
First principles study of the behavior of H atoms at TiO/V interface	16
First-principles calculations for comparative band structure study of SrTiO3 perovskite on bulk and layered phases for efficient optoelectronic conversion	16
A comparative study of the potential energy surfaces of (CO)2, CO-CS and (CS)2	16
Theoretical exploration of the effects of alkali metal atoms on the structures and electronic properties of silicon clusters	16
Theoretical investigation of the nickel-catalyzed Mizoroki-Heck/Amination reaction towards the synthesis of biologically active Indolo[2,1-a] isoquinolines derivatives	16
Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study	16
Correlation between bonding, philicity and substituent effects in cyclopropenylidenes	16
A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer	16
Permeation of gabapentin through LAT1: A comparative study between graphene and cell membrane	16
Computational study on single atom anchored on B2C3P monolayer as electrocatalysts for nitrogen reduction reaction	16
Investigating electronic and optical properties of pyrochlore oxides Ta2A2O7 (A = Cd and Ge) for promising optoelectronic applications	16
Electronic structure of hafnium monocarbide (HfC) and its ion (HfC+)	16
Exploring elastic anisotropies, mechanical, thermodynamic, optical properties and structural stability of the new possible 312 MAX phases Hf	16
RETRACTED: Study the role of MgONTs on adsorption and detection of carbon dioxide: First-principles density calculations	16
Pyrolysis mechanism of tetrahydrotricyclopentadiene by ReaxFF reactive molecular dynamics simulations	16
Transformation of 1,1′-biphosphirane-M(CO)5 (M = Mo, Cr, W) complexes: Possible mechanisms and reactivity of active intermediates	16
Halogen substitution effects in Chlorostannate(II) hybrid material: Insights from DFT study on 2(C4H4FN3O)·SnX6·2(H2O), (X = F, Cl, Br, I)	15
Research on N, Ne, and P adsorption on boron-germanene nanoribbons for nano sensor applications	15
Poly(3-aminophenylboronic acid) as a sensitive electrical and optical sensor material for detection of some air pollutants: A computational study	15
Quantum-chemical insights into the thermodynamic and electronic characteristics of monoterpene hydrocarbons	15
Predicting decomposition temperatures and carbonization feasibility of heterocycles with their decomposition mechanism	15
Structures and proton transfer processes of methionine effected by heavy metal cations (Pb2+, Hg2+, and As3+) in the gas phase and aqueous solution	15
Solvent-induced second-order NLO switches: The photochromic cyclometalated rhenium complexes	15
Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate	15
Editorial Board	15
Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation	15
Sr2B8: A new member to the σ and π double aromaticity	15
Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights	14
Nonadiabatic electron dynamics effects on high-harmonic generation spectrum of 14
Structural and optoelectronic properties of L-Citrulline based systems: An overview through Density Functional theory	14
The dependence of EPR g-factors on the local structure for tetragonal Nd3+ and Er3+ centers in CaF2 crystals	14
First-principles calculation to investigate the influence of shear deformation on the electronic structure and optical properties of hydrogenated silicene	14
Influence of external electric field on molecular microscopic descriptors of non-polar insulating gases	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
Dependence of hydrocarbon sigma CC bond strength on bond angles: The concepts of “inverted”, “direct” and “superdirect” bonds	14
Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound	14
Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments	14
Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation	14
First principles investigation on zigzag nanoribbons of X-Nitrides (X=B,Al,Ga) for hydrogen cyanide gas sensor	14
Adsorption and sensing performances of vacancy defects and Cu-embedded GaN/MoTe2 heterostructure for harmful gases: A DFT study	14
Probing the molecular and electronic structures of higher transition metal carbonyls [Ru(CO)4SiX] (X = O, S, Se, Te): A DFT study	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
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases	13
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells	13
Computational profiling of the fast, base-free synthesis of quinolin-2(1H)-ones	13
Insights into the electronic, optical, and catalytic properties of finite biphenylene nanoribbons: First-principles study	13
Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters	13
Editorial Board	13
Enhanced adsorption of CO2 on cellulose and chitosan surface by H2O Co-adsorption	13
Solvent-induced 1H NMR chemical shifts of annulenes	13
Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: A DFT study	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
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
The computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug	13
First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters	13
Methylene blue adsorption by metal-decorated fullerenes: DFT assessments	13
Investigating optical, electronic, and thermoelectric properties of X2ScIO6 (X = K, Rb, and Cs) double perovskite semiconductors for green energy applications	13

Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study	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
Breaking the chiral mirror of alanine with dipole moment and oriented electric field: Violations of parity degeneracy and a possible answer to nature’s homochirality	13
Neutral and cation 1,2-dichloropropane molecular structures and energies investigated by DFT and ab initio methods	13
Investigation of structural, electronic, and optical properties of zintl phase of Ba3In2As4: A DFT study for optoelectronic application	13
The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study	13
The CuTe Molecule: Theoretical investigation of the electronic structure and dipole moments of the ground and lowest excited states with rovibrational calculations	13
Photosubstitution reaction of a bidentate ligand in a Ru(II) complex in aqueous solution	12
A theoretical study on the separation of CO2/CH4 through MFI zeolite	12
Effect on Au adatom of the different configurations of BnNn (n = 1–3) co-doped graphene	12
Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties	12
Accelerating the discovery of ionic liquids for zinc electrochemical applications	12
Transport through a biphenyl system as a function of torsion angle: An effective coupling model approach	12
Solvation effects on the excitation dynamics, structural and photorelaxation, quantum chemical investigation, and photophysical properties of 2D p-expanded quinoidal terthiophene (2DQTTs): Outlook fro	12
Evaluation of the second-order nonlinear optical properties of oxasmaragdyrin-BODIPY derivatives	12
Editorial Board	12
Hydrogen storage capacities of first-row transition-metal modified phosphorene: A computational study	12
Non-covalent interactions in biocompatible platforms for drug delivery: Mg2(olsalazine) Metal-Organic Framework with phenylethylamine, dopamine and sertraline	12
Density functional theory analysis of structural, electronic, and optical properties of major cocoa butter fatty acid crystals: Palmitic, stearic, oleic, and linoleic	12
Metal-adorned borophene for efficient glucose adsorption	12
Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations	12
First-principles investigation upon H2 and C2H2 adsorptions on the Ag-decorated InN monolayer for gas sensor development	12
First-principles study of structural, electronic, optical and thermoelectric properties of rare earth based perovskites XAlO3 (X = Sm, Eu, Gd)	12
Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation	12
Theoretical prediction of the electronic properties and hydrogen evolution reaction performance of 3d-transition-metal-doped 2D Janus MoSSe	12
Computational probe for the geometrical structure and spectroscopic properties of Ga2Mgn+ (n = 1–11) clusters	12
Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation	11
A DFT approach towards therapeutic potential of phosphorene as a novel carrier for the delivery of felodipine (cardiovascular drug)	11
Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation	11
A theoretical quest for laetrile drug delivery by neutral, cationic, and anionic gold nanoparticles	11
Magnetic properties of 3d metal atoms embedded in a new two-dimensional carbon sheet	11
Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives	11
Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study	11
Toward metal- and catalyst-free Reactions: Deciphering the substituent and external electric field effects on the Diels-Alder reaction between ethylene and nitrosoethylene	11
Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug	11
Thermochemical and kinetic studies of H-abstraction reaction of benzofurans and benzodioxins by H-atoms	11
Rational design of dimeric 1,3-diphenylisobenzosilole (DPBS) for better optoelectronic applications and their photophysical properties	11
Dopant-free hole transport materials for perovskite solar cells and donor molecules for organic solar cells	11
A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon	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
Understanding the interaction mechanism of CO2 and position isomeric organic absorbents by density functional theory	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
Panic and depressive disorders: DAM related to symptom control	11
First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries	11
Similarity and dissimilarity between water and methanol in solvent effects on the spectroscopic properties of aniline: Molecular dynamics and time-dependent DFT studies	11
Insights into Weak and Covalent Interactions, Reactivity sites and Pharmacokinetic Studies of 4-Dimethylaminopyridinium Salicylate Monohydrate using Quantum Chemical Computation method	11
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
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
Integral equation theory study of the two dimensional SRSS model	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
Novel insight on aromaticity enhancement of pyridone heterocycles using the anomeric effect-Schleyer hyperconjugation aromaticity: A DFT and NBO study	10
CS2 adsorption on pristine and Al-doped graphynes: A DFT study	10
A DFT study on boron-nitrogen helicenes	10
Interaction of carbon nanotube with anti-cancer drugs Busulfan and Mercaptopurine: A DFT study	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
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	10
Corroboration and proposal of isomers for M@C2(9)-C82(Adamantylidene) (M = La, Y, Sc) endohedral metallofullerenes	10
Atomic-scale nucleation pathways of MgAl2O4 particle in molten steel	10
Binuclear complexes of all first row 3d metals (Sc to Zn) with a cyclic N4-tetradentate ligand: metal-metal bond strengths and bond orders	10
Chemical kinetics and mechanism of BOH (1A') reaction with CH2 (3B1)	10
Quantum control of optoelectronic and thermodynamic properties of dopamine molecule in external electric field : A DFT and TD-DFT study	10
Exploring the potential of ZnSe nanocage as a promising tool for CO2 and SO2 sensing: A computational study	10
Aminolysis and hydrolysis of an organophosphorus pesticide: A theoretical insight into the reaction mechanism for thio methyl parathion	10
Theoretical investigation on the structure-activity relationship for methane activation in Cu-CHA zeolite	10
New insights into the covalent functionalization of black and blue phosphorene	10
Enhancing surface oxygen retention through Mn doping in LiNiO2 cathode for next-generation lithium-ion batteries	10
An ab-initio probe to predict the stability of SrLa, Sr2La and Sr3La intermetallic alloys with the aid of high pressures	10
Computational approach to establish molecularly imprinted polymers interaction of functional monomer methacrylic acid and template norfloxacin	10
Adsorption behavior of chemical warfare agent simulants on doped and hydroxylated MgO nanotubes: A DFT study	10
First-principles calculations to investigate structural, elastic, phonon, electronic and optical properties of FrZnF3 Fluoroperovskite for solar applications	10
The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study	10
Selective copper determination using a sensor based on a vinylferrocene moiety: A theoretical study	10
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	10
Study of skyrmions stability in strained VTe2 monolayer using DFT calculations and Monte-Carlo simulations	10
Linear, nonlinear optical properties and structure-property relationships in ESIPT-rhodols	10
Calculation of the mobility-lifetime product of charge carriers in cubic CsPbX3 (X = Cl, Br, I) perovskites under pressure	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
The influence of proton-donor solvent on [4+2] benzannulation reaction of dienal with tertiary enaminone	9
DFT assessment of the alizarin dye pollutant adsorption by a customized graphene adsorbent	9
Exploring the covalent inhibition mechanisms of inhibitors with two different warheads acting on SARS-CoV-2 Mpro by QM/MM simulations	9
Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds	9
The study on the electron transfer between cytochrome c and single-walled carbon nanotube – The calculations of the reorganization free energy, the coupling matrix element and the rate constant	9
Adsorption of Linuron by the chitosan-bentonite composite: Kinetic, thermodynamic, and theoretical studies	9
Vertical π-extension of dibenzopentalene: A combined experimental and computational study of a phenanthreno-benzopentalene derivative	9
Hirshfeld surfaces analysis and DFT study of the structure and IR spectrum of N-ethyl-2-amino-1-(4-chlorophenyl)propan-1-one (4-CEC) hydrochloride	9
Molecular dynamics simulations and machine-learning assisted study of the reaction path bifurcation: Application to the intramolecular Diels–Alder cycloaddition between cyclobutadiene and butadiene	9
Assessment of the nanodelivery capacity of antineoplastic jacaranone by B12N12 nanocages: A DFT study	9
Electronically tunable cyanoethynylethenes and Tetracyanobuta-1, 3-dienes based Push–pull organic chromophores for enhanced nonlinear optical Activity: A DFT perspective	9
Study of the mechanical properties of OsS2 and its enhanced optoelectronic performance under Fe/Ru doping	9
Cumulant Lanczos tridiagonalization for calculation of the correlation energy in a molecule	9
The solvation effect of photochromic nonlinear optical properties switch	9
Molecular dynamics simulation of the inhibition mechanism of factor XIa by Milvexian-like macrocyclic inhibitors	9
Nonlinear optical properties of superalkali@teetotum boron clusters with potential applications on the electro-optic modulator	9
Insights into the C H activation mechanism in the Rh(I)-Catalyzed alkenylation of ketone with alkyne	9
Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers	9