Computational and Theoretical Chemistry

Article	Citations
Shermo: A general code for calculating molecular thermochemistry properties	469
Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors	84
Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells	81
Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewater	73
First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages	66
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	65
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells	62
DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone	61
Analysis of single and multi-wall carbon nanotubes (SWCNT/MWCNT) in the flow of Maxwell nanofluid with the impact of magnetic dipole	60
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell	59
A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties	57
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies	57
Investigation of hydrogen bonded structure of urea-water mixtures through Infra-red spectroscopy and non-covalent interaction (NCI) theoretical approach	54
Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application	51
First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface	50
Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy	49
Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells	48
Online conferences – Towards a new (virtual) reality	48
Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound	41
End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells	41
Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study	41
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	40
Adsorption of alkali and alkaline earth ions on nanocages using density functional theory	39
A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon	38
Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach	37

Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach	37
Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis	36
DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties	36
Theoretical and computational study on electronic effect caused by electron withdrawing/electron-donating groups upon the coumarin thiourea derivatives	34
A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox	34
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases	34
Entropy optimized Darcy-Forchheimer flow of Reiner-Philippoff fluid with chemical reaction	33
Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study	33
Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications	32
Statistical significance of valency-based topological descriptors for correlating thermodynamic properties of benzenoid hydrocarbons with applications	32
2D boron nitride material as a sensor for H2SiCl2	32
Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube	31
Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations	31
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations	30
A DFT study on the electronic detection of mercaptopurine drug by boron carbide nanosheets	28
Choloromethane and bromomethane adsorption studies on hex-star phosphorene nanoribbon – A DFT insight	27
First-principles calculations to investigate variation in the bandgap of NaSrF3 Fluoro-Perovskite with external static isotropic pressure and its Impact on optical properties	27
An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight	27
A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols	26
Optoelectronic properties of naphthalene bis-benzimidazole based derivatives and their photovoltaic applications	26
Ab inito exploration of nanocars as potential corrosion inhibitors	26
Graph entropies of porous graphene using topological indices	25
Synergistic effects of fluorine, chlorine and bromine-substituted end-capped acceptor materials for highly efficient organic solar cells	25
First-principles calculations to investigate structural, dynamical, thermodynamic and thermoelectric properties of CdYF3 perovskite	24
Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach	24
Acetophenone and benzophenone adsorption studies on θ-phosphorene nanosheets – A DFT investigation	24
Evaluation of structural properties and antioxidant capacity of Proxison: A DFT investigation	24
Investigation of host-guest interactions between polyester dendrimers and ibuprofen using density functional theory (DFT)	24
Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds	23
Solvent effects on the structures of the neutral ammonia clusters	23
Interaction of halomethane CH3Z (Z = F, Cl, Br) with X12Y12 (X = B, Al, Ga & Y = N, P, As) nanocages	23
High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective	23
Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of doxorubicin drug as corrosion inhibitor for mild steel in 0.5 M H2SO4 solution	23
Thermodynamic properties and bound state solutions of Schrodinger equation with Mobius square plus screened-Kratzer potential using Nikiforov-Uvarov method	23
Role of Iodo-Substituted Subphthalocyanine (Subpcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells	22
Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties	22
Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COS	22
Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol	22
First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications	22
Computational study of chemical reaction and activation energy on the flow of Fe	21
First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y = Mo, Tc) full Heusler compounds	21
Adsorption of a thione bioactive derivative over different silver/gold clusters – DFT investigations	21
Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome	21
Investigation the application of pristine graphdiyne (GDY) and boron-doped graphdiyne (BGDY) as an electronic sensor for detection of anticancer drug	21
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole	21
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	21
Effect of noble metal atoms on adsorption and electronic properties of graphene toward toxic gas	21
Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study	21
Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study	21
The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM	21

Density functional theory based HSE06 calculations to probe the effects of defect on electronic properties of monolayer TMDCs	20
Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study	20
A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer	20
Density functional theory studies on h-BN–transition metal dichalcogenide heterostructures (TMDCs) and TMDC-h-BN-TMDC (sandwich heterostructures)	19
Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight	19
Triphenylamine based donor-acceptor-donor type small molecules for organic solar cells	19
Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects	19
Electronic and structure conformational analysis (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) of hydrogen bond binary liquid crystal mixture: DFT/TD-DFT approach	18
Boron doped graphene as anode material for Mg ion battery: A DFT study	18
Group 13 monohalides [AX (A = B, Al, Ga and In; X = Halogens)] as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis	18
Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions	18
Li@B40 and Na@B40 fullerenes serving as efficient carriers for anticancer nedaplatin drug: A quantum chemical study	18
Structures, energetics, and kinetics of H-atom abstraction from methyl propionate by molecular oxygen: Ab initio and DFT investigations	18
Applications of the Vienna Ab initio simulation package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF6 electrolyt	18
DFT study of Ni-doped graphene nanosheet as a drug carrier for multiple sclerosis drugs	18
Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds	18
In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%	18
Theoretical investigation of efficient perovskite solar cells employing simple carbazole as hole transporting materials	17
Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene – A DFT outlook	17
Computational DFT analysis and molecular modeling on imidazole derivatives used as corrosion inhibitors for aluminum in acidic media	17
Theoretical investigation on influence of protic and aprotic solvents effect and structural (Monomer, Dimer), Van-der Waals and Hirshfeld surface analysis for clonidine molecule	17
Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight	17
Theoretical assessment of the influences of aromatic bridges on molecular second order nonlinear optical responses of Donor-Bridge-Acceptor types of molecular organic chromophores	17
Over 1000 nm photoresponse with cyclopentadithiophene-based non-fullerene acceptors for efficient organic solar cells	17
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory	17
Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation	17
Computational analysis of functional monomers used in molecular imprinting for promising COVID-19 detection	16
Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide	16
Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects	16
Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells	16
Data-driven investigation to model the corrosion inhibition efficiency of Pyrimidine-Pyrazole hybrid corrosion inhibitors	16
Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene	16
Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (0 0 1) surface	16
Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods	16
DFT studies of the structural, chemical descriptors and nonlinear optical properties of the drug dihydroartemisinin functionalized on C60 fullerene	16
Density functional theory study of the interplay between cation–π and intramolecular hydrogen bonding interactions in complexes involving methyl salicylate with Li+, Na+, K+, Be2+, Mg2+, Ca2+ cations	16
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer	16
Interaction studies of benzene and phenol on novel 4–8 arsenene nanotubes – A DFT insight	15
Roles of various bridges on intramolecular charge Transfers, dipole moments and first hyperpolarizabilities of Donor-Bridge-Acceptor types of organic Chromophores: Theoretical assessment using Two-Sta	15
Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics	15
Investigation of Structures, QTAIM, RDG, ADMET, and docking properties of SASC compound using experimental and theoretical approach	15
Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study	15
Novel ε-arsenene nanosheets for sensing toxic malathion and parathion – A first-principles approach	15
Efficient tuning of benzocarbazole based small donor molecules with D-π-A-π-D configuration for high-efficiency solar cells via π-bridge manipulation: A DFT/ TD-DFT study	15
Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells	15
Adsorption and sensing performance of CO, NO and O2 gas on Janus structure WSTe monolayer	14
Transport properties of Na-decorated borophene under CO/CO2 adsorption	14
Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)]	14
Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications	14
An Ab-initio simulation of boron-based hydride perovskites XBH3 (X = Cs and Rb) for advance hydrogen storage system	14
Electronic and spectroscopic properties of A-series nerve agents	14
Zinc oxide nanosheet as a promising route for carrier 5-fluorouracil anticancer drug in the presence metal impurities: Insights from DFT calculations	14
DFT study of chemical reactivity parameters of lithium polysulfide molecules Li2Sn(	14
Evaluation of the role perfect and defect boron nitride monolayer in calcium ion batteries as a anode	13
CS2 adsorption on pristine and Al-doped graphynes: A DFT study	13
Adsorption studies of 2,3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study	13
Adsorption studies of SF6 and decomposed constituents on 4–8 arsenene nanotubes – A first-principles study	13
The influence of Cl doping on the structural, electronic properties and Li-ion migration of LiFePO4: A DFT study	13
Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction	13
First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules	13
ReaxFF/lg molecular dynamics study on thermal decomposition mechanism of 1-methyl-2,4,5-trinitroimidazole	13
Chemical sensing properties of σ-PXene sheets towards dioxin vapours – A first-principles insight	13
Theoretical study of transition metal doped α-borophene nanosheet as promising electrocatalyst for electrochemical reduction of N2	13
Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations	13
Composition optimization for Al-Zn-Mg-Cu alloys based on thermodynamics and first-principles calculations	12
Illustration of potential energy surface from DFT calculation along with fuzzy logic modelling for optimization of N-acetylglycine	12
Exploring monolayer Janus MoSSe as potential gas sensor for Cl2, H2S and SO2	12
Improvement of Mo-doping on sulfur-poisoning of Ni catalyst: Activity and selectivity to CO methanation	12
Methylcyclohexane and methyl methacrylate sensing studies using γ-arsenene nanoribbon – A first-principles investigation	12
Reactive molecular dynamics and DFT simulations of FTDO explosive	12
Enhanced adsorption properties of ZnO/GaN heterojunction for CO and H2S under external electric field	12
The drug delivery of hydrea anticancer by a nanocone-oxide: Computational assessments	12
Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach	12
Tris-isopropyl-sily-ethynyl anthracene based small molecules for organic solar cells with efficient photovoltaic parameters	12
Pyrolysis mechanism study of n-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study	12
Pristine and Ni-doped WTe2 monolayer for adsorption and sensing of C2H2 and C2H4 in oil-immersed transformers: A DFT study	12
Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study	12
Pd-decorated GaN monolayer as a promising scavenger for SO2 and SOF2 in SF6 insulation equipment: A first-principles study	11
Adsorption behaviour of graphene, boron nitride and boron carbon nitride nanosheets towards pharmaceutical and personal care products	11
Rigorous factorization method of the vibrational and rotational contributions to the ro-vibrational partition function	11

The investigation of two-dimensional nanosheet (C C, BC3, NC3) as a potential drug delivery platform for isoniazid drug	11
Adsorption of volatile organic compounds on pristine and defected nanographene	11
DFT study of iminodiacetic acid functionalised polyaniline copolymer interaction with heavy metal ions through binding energy, stability constant and charge transfer calculations	11
A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene	11
First-principles calculations to investigate structural, electronic, optical, thermoelectric, magnetic, and magnetocaloric properties of the orthochromite EuCrO3	11
Theoretical characterization of photoactive molecular systems based on BODIPY-derivatives for the design of organic solar cells	11
Pt-decorated graphene-like AlN nanosheet as a biosensor for tioguanine drug: A computational study	11
Polyaniline-based gas sensors: DFT study on the effect of side groups	11
Flexible ansatz for N-body configuration interaction	11
Modeling and simulation of carbon nanotube amino-acid sensor: A first-principles study	11
Pressure Induced Structural, Electronic and Optical Properties of Sc2CBr2 MXene Monolayer: A Density Functional Approach	11
Adsorption mechanism of CO2 on the single atom doped or promoted Li4SiO4(0 1 0) surface from first principles	11
First-principles calculations to investigate strain effects on structural, electronic, elastic and transport properties of Cs2PdBr6	11
First-principles investigation of Pt-doped MoTe2 for detecting characteristic air decomposition components in air insulation switchgear	11
Experimental and DFT study of UV–vis absorption spectra of azobenzene containing ester groups	11
Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods	11
The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study	11
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	11
Chemosensing nature of black phosphorene nanotube towards C14H9Cl5 and C10H5Cl7 molecules – A first-principles insight	11
Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals	11
First-principles calculations to investigate Structural, Electronic, optical and mechanical properties of Cu-based fluoroperovskite XCuF3 (X = K, Ru)	11
The role of carboxylic acid impurity in the mechanism of the formation of aldimines in aprotic solvents	11
A stability analysis of choline chloride: urea deep eutectic solvent using density functional theory	11
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives	10
Effects of auxiliary electron-withdrawing moieties on the photovoltaic properties of D-π-A’-π-A phosphonic acid-based DSSCs	10
Theoretical SERS study of the strength and suitability of Cu12 nanostar for SERS: Complete theoretical studies, coinage metal SM12 comparisons, benzothiazole (BTH) adsorbent	10
Insights into Weak and Covalent Interactions, Reactivity sites and Pharmacokinetic Studies of 4-Dimethylaminopyridinium Salicylate Monohydrate using Quantum Chemical Computation method	10
Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene sheets – A DFT outlook	10
Sensing properties of Al- and Si-doped HBC nanostructures toward Gamma-butyrolactone drug: A density functional theory study	10
The refined determination of the ion pair lifetimes in ionic liquids	10
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	10
Structural, electronic, spectroscopic and molecular docking analysis of novel hetero oxetane ring compound	10
Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field	10
Comparative study on adsorption behaviour of the monolayer graphene, boron nitride and silicon carbide hetero-sheets towards carbon monoxide: Insights from first-principle studies	10
Experimental and theoretical study on the effectiveness of ionic liquids as corrosion inhibitors	10
Favipiravir attachment to a conical nanocarbon: DFT assessments of the drug delivery approach	10
Synthesis in combination with Biological and Computational evaluations of selenium-N-Heterocyclic Carbene compounds	10
Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study	10
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	10
Theoretical studies on cycloaddition reactions of N-allyl substituted polycyclic Isoindole-1,3-dione with nitrones and nitrile oxides	10
Bilayer MSe2 and MS2 (M = Mo, W) as a novel drug delivery system for β-lapachone anticancer drug: Quantum chemical study	10
The reaction of N2O with the Criegee intermediate: A theoretical study	10
Carbon dioxide sensor device based on biphenylene nanotube: A density functional theory study	10
Computational study of the effect of Fe-doping on the sensing characteristics of BC3 nano-sheet toward sulfur trioxide	10
Two-dimension black arsenic-phosphorus as a promising NO sensor: A DFT study	10
Theoretical investigation of impact sensitivity of nitrogen rich energetic salts	9
Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation	9
Mechanistic insight into the catalytic cracking mechanism of α-olefin on H-Y zeolite: A DFT study	9
Adsorption of NH3 and NO2 molecules on the carbon doped C3N monolayer: A first principles study	9
Fluoromethane and chloromethane adsorption studies on hydrogenated C8 nanosheets – A first-principles study	9
Antiferromagnetic semiconductor in porous boron nitride (B6<	9
Theoretical description of green solvents effect on electronic property and reactivity of Tert-butyl 4-formylpiperidine-1-carboxylate	9
Detection and adsorption of cathinone drug by magnesium oxide nanostructure: DFT study	9
Analyzing the interaction energy between dopaminergic agents and DRD2: Is there any difference between risperidone (antagonist), aripiprazole (partial agonist) and pramipexole (agonist)?	9
Topological aspects of metal–organic frameworks: Zinc silicate and oxide networks	9
Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites	9
Diethyl sulfoxide as a novel neutral ligand in the platinum complex compound	9
Strategies toward the end-group modifications of indacenodithiophene based non-fullerene small molecule acceptor to improve the efficiency of organic solar cells; a DFT study	9
DFT studies of camptothecins cytotoxicity I. Active and inactive forms of camptothecin	9
Proton transfer free energy and enthalpy from water to methanol	9
Zeolite AST: Relativistic degree and distance based topological descriptors	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
Theoretical investigations of the interaction between B9N9 ring and nine adamantane derivatives	9
Amide imidic prototropic tautomerization of efavirenz, NBO analysis, hyperpolarizability, polarizability and HOMO–LUMO calculations using density functional theory	9
Size and surface coverage density are major factors in determining thiol modified gold nanoparticles characteristics	9
Reversible hydrogen storage capacity of vanadium decorated small boron clusters (BnV2, n = 6–10): A dispersion corrected density functional study	9
First-principles calculations to investigate effect of pressure on physical properties of LiNbO3 perovskite for photocatalytic application	9
Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation	9
A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)	9
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	9
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	9
The inhibition efficiencies of some organic corrosion inhibitors of iron: An insight from density functional theory study	9
Can time-dependent double hybrid density functionals accurately predict electronic excitation energies of BODIPY compounds?	9
Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation	9
Theoretical rationale for the role of the strong halogen bond in the design and synthesis of organic semiconductor materials	9
First-principles screening upon Pd-doped HfSe2 monolayer as an outstanding gas sensor for DGA in transformers	9
Theoretical study of the hydrogen abstraction reactions from substituted phenolic species	8
DFT study for hydrogen storage on γ-Boron-Graphyne decorated with Li atoms	8
Nonlinear optical response of teetotum boron clusters	8
Conversion of methane to methanol on C-doped boron nitride: A DFT study	8
Fe-doped C3N monolayer as a promising SAC for CO oxidation with low temperature and high reactivity	8
Delivery of tioguanine anticancer drug by Fe-doped fullerene cage: DFT evaluation of electronic and structural features	8
Electronic structure and spectroscopy of C60 nitroaryl radical adducts	8
Probing the halogen bond donation ability of multivalent At-center in AtXn (X = Cl, Br, I; n = 1, 3, 5)⋯H2O/H2S complexes	8
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	8
ZORA double zeta basis sets for fifth row elements: Application in studies of electronic structures of atoms and molecules	8
Surface enhanced Raman spectra (SERS) and computational study of gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer	8
Theoretical investigation of the interaction of gas molecules with Pt-adsorbed arsenene monolayers	8
Evaluation of structural, spectroscopic, bonding and electronic properties of some organotin(IV)-phosphoric triamide complexes by using help of DFT, QTAIM and Hirshfeld surface investigations	8
Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound	8
Calculations and analyses of molecular features and properties of nitrogen / carbon tetrafluoride mixture	8
The vibronic absorption spectra and electronic states of proflavine in aqueous solution	8
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	8
First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers	8
Second leap hyper-Zagreb coindex of certain benzenoid structures and their polynomials	8