Computational and Theoretical Chemistry

Article	Citations
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	675
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	91
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	88
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	85
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	82
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	70
Polyyne-metal complexes for use in molecular wire applications: A DFT insight	68
Editorial Board	67
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	65
Editorial Board	65
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	52
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	51
Charge fluctuation of simple substances in 3-dimensional lattices	47
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	45
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	45
Computational selection of singlet fission colorants	44
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	44
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	43
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles	43
Theoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous	42
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	41
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	40
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	40
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	40
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	39

Molecular electronic structure calculation via a quantum computer	39
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	38
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory	38
Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study	37
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	37
Editorial Board	37
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	37
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	37
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	36
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	35
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole	35
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer	32
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	32
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
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	32
Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study	31
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	31
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	30
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP	30
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	30
Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	29
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	29
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	27
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive	27
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics	27
Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy	26
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	26
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
Shermo: A general code for calculating molecular thermochemistry properties	25
Aluminum clusters graphene supported a DFT-based genetic algorithm study	24
Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	24
Computational study of mechanistic pathway and effect of zero valent metals on reductive debromination of some polybrominated biphenyls	23
DFT study for hydrogen storage on γ-Boron-Graphyne decorated with Li atoms	23
Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations	23
Strain-bandgap quasi-linear correlation applied to modulation of NiBr2 monolayer optical properties	23
Hydrogen bonding in liquid water at 1 GPa : Molecular dynamics simulation study of TIP4P/2005 water model	23
6-Thioguanine bimolecular formation for dual chelation of iron: DFT study	23
Atmospheric reaction of chlorine radical and cyclic amide: A theoretical approach	22
Investigating the role of water molecules and its impact on the properties of hydrated vasodilator and anti-asthmatic theophylline agent	22
Chemical fixation of CO2 with epoxides catalyzed by DBO as activator for the LiI promoted system: A theoretical study	22
Adsorption of methane and carbon dioxide on boron, aluminum, and gallium-coordinated ortho-phenylene-bridged cyclic pyrrole complexes	22
Quantum-mechanical study of a MO2(cyclam)+ complexes series with M = Mn, Tc, Re	22
Enhanced chemical activity and gas sensing performance of silicene nanosheets by noble metal (Au, Ag) decoration: A DFT study	21
Elucidation of the influence of trinitro-diazinotriazine isomerism on the energetic properties and stability: Insights from DFT approach	21
Oxygen evolution reaction mechanism on platinum dioxide surfaces based on density functional theory calculations	21
Exploring electronic structure and spectral properties of nitrogen-doped boron clusters	21
Comparison of protonation and anion binding preference of Chatt-type tungsten dinitrogen complex: DFT studies	21
Electronic and photovoltaic properties of triphenylamine-based molecules with D-π-A-A structures	21
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	20
Partial transfer of bridging atom in halogen-bonded complexes	20

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	20
Theoretical studies on the products formed by cerium atom reacting with XF3 (X = N, P and As)	20
Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO)	20
Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells	20
DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study	19
Understanding adsorption ability of CNT (6, 6-6) and BNNT (6, 6-7) nanotubes for a novel hybrid pyrazole-indole drug, InPy-7a	19
Effect of structural defects in graphene on the geometry and electronic properties of adsorbed lanthanide bisphthalocyanines: A DFT analysis	19
Deposition mechanism of molecular S8 on the dolomite surface	19
Nitriles with exceptionally high proton affinity due to a C–N bond formation upon protonation	19
First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers	19
Mechanism of diethylamine/DBU-catalyzed cycloaddition of azides to unsaturated aldehydes: A quantum mechanical investigation	19
Trichloroethylene and tetrachloroethylene adsorption studies on α-antimony phosphorous nanosheets – A first-principles study	18
Geometries and electronic structures of Pn − 1Al (n = 20–40) cages: A DFT study	18
Computational quantitation of the aldehyde forms of aldohexoses and disaccharides composed of d-glucose: Predictions of their reactivities in the Maillard reaction	18
First-principles calculations for comparative band structure study of SrTiO3 perovskite on bulk and layered phases for efficient optoelectronic conversion	18
Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors	18
Pristine and Ni-doped WTe2 monolayer for adsorption and sensing of C2H2 and C2H4 in oil-immersed transformers: A DFT study	18
Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects	18
Relativistic two-component density functional study of ethyl 2-(2-Iodobenzylidenehydrazinyl)thiazole-4-carboxylate	18
Determination of stability constants of Cu(II)2-bistren cascade complexes by cellmetry method	17
The curious case of S4N4 − A reinvestigation	17
Cd adsorption and detection by silver clusters supported on carbon dots surface: A computational study	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
Electronic structure of hafnium monocarbide (HfC) and its ion (HfC+)	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
A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer	17
Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights	16
Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound	16
Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: A DFT study	16
Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation	16
First principles investigation on zigzag nanoribbons of X-Nitrides (X=B,Al,Ga) for hydrogen cyanide gas sensor	16
Investigating optical, electronic, and thermoelectric properties of X2ScIO6 (X = K, Rb, and Cs) double perovskite semiconductors for green energy applications	16
Dependence of hydrocarbon sigma CC bond strength on bond angles: The concepts of “inverted”, “direct” and “superdirect” bonds	16
Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation	16
Adsorption and sensing performances of vacancy defects and Cu-embedded GaN/MoTe2 heterostructure for harmful gases: A DFT study	16
A comparative study of the potential energy surfaces of (CO)2, CO-CS and (CS)2	15
Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study	15
Methylene blue adsorption by metal-decorated fullerenes: DFT assessments	15
Correlation between bonding, philicity and substituent effects in cyclopropenylidenes	15
Permeation of gabapentin through LAT1: A comparative study between graphene and cell membrane	15
Poly(3-aminophenylboronic acid) as a sensitive electrical and optical sensor material for detection of some air pollutants: A computational study	15
Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments	15
RETRACTED: Study the role of MgONTs on adsorption and detection of carbon dioxide: First-principles density calculations	15
Investigating electronic and optical properties of pyrochlore oxides Ta2A2O7 (A = Cd and Ge) for promising optoelectronic applications	15
Pyrolysis mechanism of tetrahydrotricyclopentadiene by ReaxFF reactive molecular dynamics simulations	15
Nonadiabatic electron dynamics effects on high-harmonic generation spectrum of 15
The dependence of EPR g-factors on the local structure for tetragonal Nd3+ and Er3+ centers in CaF2 crystals	15
Pd-decorated GaN monolayer as a promising scavenger for SO2 and SOF2 in SF6 insulation equipment: A first-principles study	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
Computational study on single atom anchored on B2C3P monolayer as electrocatalysts for nitrogen reduction reaction	14
Theoretical investigation of the nickel-catalyzed Mizoroki-Heck/Amination reaction towards the synthesis of biologically active Indolo[2,1-a] isoquinolines derivatives	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
Theoretical exploration of the effects of alkali metal atoms on the structures and electronic properties of silicon clusters	14
Predicting decomposition temperatures and carbonization feasibility of heterocycles with their decomposition mechanism	14
Editorial Board	14
The CuTe Molecule: Theoretical investigation of the electronic structure and dipole moments of the ground and lowest excited states with rovibrational calculations	14
Transformation of 1,1′-biphosphirane-M(CO)5 (M = Mo, Cr, W) complexes: Possible mechanisms and reactivity of active intermediates	14
Influence of external electric field on molecular microscopic descriptors of non-polar insulating gases	14
Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate	14
Solvent-induced second-order NLO switches: The photochromic cyclometalated rhenium complexes	13
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases	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
Solvent-induced 1H NMR chemical shifts of annulenes	13
Exploring elastic anisotropies, mechanical, thermodynamic, optical properties and structural stability of the new possible 312 MAX phases Hf	13
Structures and proton transfer processes of methionine effected by heavy metal cations (Pb2+, Hg2+, and As3+) in the gas phase and aqueous solution	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
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
Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study	13
First-principles calculation to investigate the influence of shear deformation on the electronic structure and optical properties of hydrogenated silicene	13
Sr2B8: A new member to the σ and π double aromaticity	13
Quantum-chemical insights into the thermodynamic and electronic characteristics of monoterpene hydrocarbons	13
Theoretical study of hydrogen abstraction from quadricyclane by small radicals	13
First principles study of the behavior of H atoms at TiO/V interface	13
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells	13
Research on N, Ne, and P adsorption on boron-germanene nanoribbons for nano sensor applications	13
Editorial Board	12
Computational profiling of the fast, base-free synthesis of quinolin-2(1H)-ones	12
First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2	12
Insights into the electronic, optical, and catalytic properties of finite biphenylene nanoribbons: First-principles 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

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	12
Corrigendum to “A novel interpretation of min-max theorem and principle in relativistic quantum chemistry” [Comput. Theoret. Chem. 1198 (2021) 113167]	12
Enhanced adsorption of CO2 on cellulose and chitosan surface by H2O Co-adsorption	12
Quantum chemical investigation of (B, Al, Ga, Ge, Si, N, and P)-doped C60 in sensing Ferulic acid	12
Similarity and dissimilarity between water and methanol in solvent effects on the spectroscopic properties of aniline: Molecular dynamics and time-dependent DFT studies	12
Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters	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
A DFT approach towards therapeutic potential of phosphorene as a novel carrier for the delivery of felodipine (cardiovascular drug)	12
Computational probe for the geometrical structure and spectroscopic properties of Ga2Mgn+ (n = 1–11) clusters	12
Neutral and cation 1,2-dichloropropane molecular structures and energies investigated by DFT and ab initio methods	12
Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study	12
The computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug	12
A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon	11
Magnetic properties of 3d metal atoms embedded in a new two-dimensional carbon sheet	11
Illustration of potential energy surface from DFT calculation along with fuzzy logic modelling for optimization of N-acetylglycine	11
First-principles study of structural, electronic, optical and thermoelectric properties of rare earth based perovskites XAlO3 (X = Sm, Eu, Gd)	11
Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug	11
A theoretical quest for laetrile drug delivery by neutral, cationic, and anionic gold nanoparticles	11
Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation	11
Understanding the interaction mechanism of CO2 and position isomeric organic absorbents by density functional theory	11
Transport through a biphenyl system as a function of torsion angle: An effective coupling model approach	11
Rational design of dimeric 1,3-diphenylisobenzosilole (DPBS) for better optoelectronic applications and their photophysical properties	11
Editorial Board	11
A theoretical study on the separation of CO2/CH4 through MFI zeolite	11
First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters	11
Photosubstitution reaction of a bidentate ligand in a Ru(II) complex in aqueous 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
Editorial Board	11
Metal-adorned borophene for efficient glucose adsorption	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
Insights into Weak and Covalent Interactions, Reactivity sites and Pharmacokinetic Studies of 4-Dimethylaminopyridinium Salicylate Monohydrate using Quantum Chemical Computation method	11
Feasibility of using the anode functionalized with Calix[4]pyridine in lithium and sodium atom/ion batteries: DFT study	11
The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study	11
Integral equation theory study of the two dimensional SRSS model	10
Novel insight on aromaticity enhancement of pyridone heterocycles using the anomeric effect-Schleyer hyperconjugation aromaticity: A DFT and NBO study	10
Thermochemical and kinetic studies of H-abstraction reaction of benzofurans and benzodioxins by H-atoms	10
Non-covalent interactions in biocompatible platforms for drug delivery: Mg2(olsalazine) Metal-Organic Framework with phenylethylamine, dopamine and sertraline	10
First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries	10
Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation	10
Atomic-scale nucleation pathways of MgAl2O4 particle in molten steel	10
A DFT study on boron-nitrogen helicenes	10
Corroboration and proposal of isomers for M@C2(9)-C82(Adamantylidene) (M = La, Y, Sc) endohedral metallofullerenes	10
Size and surface coverage density are major factors in determining thiol modified gold nanoparticles characteristics	10
CO oxidation over three-dimensional transition metal-doped CeO2 catalysts: A density functional calculation study	10
Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion	10
Graphite-supported single copper catalyst for electrochemical CO2 reduction: A first-principles approach	10
Chemical kinetics and mechanism of BOH (1A') reaction with CH2 (3B1)	10
First principles design novel D5 derivative dyes with excellent acceptors for highly efficient dye-sensitized solar cells	10
Effect on Au adatom of the different configurations of BnNn (n = 1–3) co-doped graphene	10
Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives	10
Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions	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
New insights into the covalent functionalization of black and blue phosphorene	10
Selective copper determination using a sensor based on a vinylferrocene moiety: A theoretical study	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
Study of skyrmions stability in strained VTe2 monolayer using DFT calculations and Monte-Carlo simulations	10
First-principles investigation upon H2 and C2H2 adsorptions on the Ag-decorated InN monolayer for gas sensor development	10
Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation	10
Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations	10
Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties	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
Panic and depressive disorders: DAM related to symptom control	10
An ab-initio probe to predict the stability of SrLa, Sr2La and Sr3La intermetallic alloys with the aid of high pressures	10
Using topological analysis of the electron density to study a geometry-electronic structure relationship in M (d5–10)…O and E…O (E = Se,Te) compounds	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
DFT-aided stereo-structural and electronic structure studies of poly-hydroxyl substituted chlorophyllous molecules	9
Aminolysis and hydrolysis of an organophosphorus pesticide: A theoretical insight into the reaction mechanism for thio methyl parathion	9
Linear, nonlinear optical properties and structure-property relationships in ESIPT-rhodols	9
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	9
A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox	9
Calculation of the mobility-lifetime product of charge carriers in cubic CsPbX3 (X = Cl, Br, I) perovskites under pressure	9
Exploring the covalent inhibition mechanisms of inhibitors with two different warheads acting on SARS-CoV-2 Mpro by QM/MM simulations	9
Electronic, magnetic and optical properties of transition metal doped Nd2O3: A DFT insight	9
First-principles study of transition metal atom doped MoS2 as single-atom electrocatalysts for nitrogen fixation	9
Theoretical insights on the interaction between p-synephrine and Metformin: A DFT, QTAIM and Drug-Likeness investigation	9
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	9
Theoretical investigation on the structure-activity relationship for methane activation in Cu-CHA zeolite	9
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	9
The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study	9
Interaction of carbon nanotube with anti-cancer drugs Busulfan and Mercaptopurine: A DFT study	9
Adsorption and gas-sensing performance of sulfur gases on SnS/GeSe heterojunction	9
The inhibition efficiencies of some organic corrosion inhibitors of iron: An insight from density functional theory study	9
A DFT assessment of the activation barrier for concerted proton transfer in cyclic water clusters (H2O)n where n = 3–8	9
Quantum control of optoelectronic and thermodynamic properties of dopamine molecule in external electric field : A DFT and TD-DFT study	9
Vertical π-extension of dibenzopentalene: A combined experimental and computational study of a phenanthreno-benzopentalene derivative	9
Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach	9
Exploring the stability and physical properties of double perovskite Cs2SnI6 by doping the Cl/Br atom: A DFT study	9
On the structure of the lowest spin states of L	9
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations	9
Low-lying excited states of Diphenylpolyenes and its derivatives in singlet fission: A Density Matrix Renormalization Group study	9
Editorial Board	9
Editorial Board	9
Evaluation of weak noncovalent interactions in three regioisomeric benzylideneaniline derivatives: An integrated crystallographic and theoretical approach	9