Computational and Theoretical Chemistry

Article	Citations
Shermo: A general code for calculating molecular thermochemistry properties	361
Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells	123
Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells	95
Effect of fluorination on exciton binding energy and electronic coupling in small molecule acceptors for organic solar cells	84
Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors	79
Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells	75
Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewater	68
First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages	57
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell	55
Analysis of single and multi-wall carbon nanotubes (SWCNT/MWCNT) in the flow of Maxwell nanofluid with the impact of magnetic dipole	52
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells	51
DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone	50
A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties	49
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies	47
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	47
Online conferences – Towards a new (virtual) reality	46
Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells	45
Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application	44
Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol	44
First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface	43
Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy	41
End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells	39
Designing 2D fused ring materials for small molecules organic solar cells	38
Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound	38
Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study	36

A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon	35
Adsorption of alkali and alkaline earth ions on nanocages using density functional theory	35
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	34
A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions	34
Investigation of hydrogen bonded structure of urea-water mixtures through Infra-red spectroscopy and non-covalent interaction (NCI) theoretical approach	32
Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach	32
DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties	31
A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox	30
Theoretical and computational study on electronic effect caused by electron withdrawing/electron-donating groups upon the coumarin thiourea derivatives	30
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	30
Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach	29
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases	29
2D boron nitride material as a sensor for H2SiCl2	29
A rapid method for analyzing the chemical bond from energy densities calculations at the bond critical point	29
Iron ions chelation-based antioxidant potential vs. pro-oxidant risk of ferulic acid: A DFT study in aqueous phase	26
Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube	26
Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study	26
Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications	26
The adsorption of NO onto an Al-doped ZnO monolayer and the effects of applied electric fields: A DFT study	26
Ab inito exploration of nanocars as potential corrosion inhibitors	25
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations	25
A DFT study on the electronic detection of mercaptopurine drug by boron carbide nanosheets	25
Entropy optimized Darcy-Forchheimer flow of Reiner-Philippoff fluid with chemical reaction	25
Novel gamma arsenene nanosheets as sensing medium for vomiting agents: A first-principles research	24
Acetophenone and benzophenone adsorption studies on θ-phosphorene nanosheets – A DFT investigation	24
Choloromethane and bromomethane adsorption studies on hex-star phosphorene nanoribbon – A DFT insight	24
An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight	23
Thermodynamic properties and bound state solutions of Schrodinger equation with Mobius square plus screened-Kratzer potential using Nikiforov-Uvarov method	23
Adsorption studies on air pollutants using blue phosphorene nanosheet as a chemical sensor – DFT approach	23
Investigation of host-guest interactions between polyester dendrimers and ibuprofen using density functional theory (DFT)	23
Solvent effects on the structures of the neutral ammonia clusters	23
First-principles calculations to investigate variation in the bandgap of NaSrF3 Fluoro-Perovskite with external static isotropic pressure and its Impact on optical properties	22
Information entropy of mixing molecules and its application to molecular ensembles and chemical reactions	22
Fluorouracil drug sensing characteristics of pristine and Al-doped BC3 nanosheets: Quantum chemical study	22
Graph entropies of porous graphene using topological indices	22
Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations	22
Optoelectronic properties of naphthalene bis-benzimidazole based derivatives and their photovoltaic applications	21
Synergistic effects of fluorine, chlorine and bromine-substituted end-capped acceptor materials for highly efficient organic solar cells	21
Interaction study of amino acid on novel Kagome phosphorene nanotube – A DFT outlook	21
Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties	21
Interaction of halomethane CH3Z (Z = F, Cl, Br) with X12Y12 (X = B, Al, Ga & Y = N, P, As) nanocages	21
Evaluation of structural properties and antioxidant capacity of Proxison: A DFT investigation	21
A first-principle study on hydrogen storage of metal atoms (M = Li, Ca, Sc, and Ti) coated B40 fullerene composites	20
Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach	20
Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol	20
Statistical significance of valency-based topological descriptors for correlating thermodynamic properties of benzenoid hydrocarbons with applications	20
The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM	20
Investigation the application of pristine graphdiyne (GDY) and boron-doped graphdiyne (BGDY) as an electronic sensor for detection of anticancer drug	19
Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study	19
Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight	19

A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols	19
Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study	19
Density functional theory based HSE06 calculations to probe the effects of defect on electronic properties of monolayer TMDCs	19
The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters	19
Aminated C20 fullerene as a promising nanosensor for detection of A-234 nerve agent	19
Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene – A DFT outlook	19
Li@B40 and Na@B40 fullerenes serving as efficient carriers for anticancer nedaplatin drug: A quantum chemical study	18
A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer	18
Rational design of naphthalimide based small molecules non-fullerene acceptors for organic solar cells	18
Adsorption of a thione bioactive derivative over different silver/gold clusters – DFT investigations	18
First-principles calculations to investigate structural, dynamical, thermodynamic and thermoelectric properties of CdYF3 perovskite	18
Effect of noble metal atoms on adsorption and electronic properties of graphene toward toxic gas	18
High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective	18
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole	18
First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y = Mo, Tc) full Heusler compounds	18
Role of Iodo-Substituted Subphthalocyanine (Subpcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells	18
Computational study of chemical reaction and activation energy on the flow of Fe	18
ReaxFF MD simulations of thermolysis mechanism of 2, 6-diamino-3, 5-dinitropyrazine-1-oxidated	18
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	18
In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%	18
DFT study of Ni-doped graphene nanosheet as a drug carrier for multiple sclerosis drugs	17
Group 13 monohalides [AX (A = B, Al, Ga and In; X = Halogens)] as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis	17
Doping atom to tune electronic characteristics and adsorption of cyclo[18] carbons: A theoretical study	17
Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome	17
Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects	17
Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds	16
Triphenylamine based donor-acceptor-donor type small molecules for organic solar cells	16
Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study	16
Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight	16
Theoretical investigation on influence of protic and aprotic solvents effect and structural (Monomer, Dimer), Van-der Waals and Hirshfeld surface analysis for clonidine molecule	16
Transition metal-Nx doped graphene as an efficient oxygen reduction reaction catalyst: A theoretical perspective	15
Structures, energetics, and kinetics of H-atom abstraction from methyl propionate by molecular oxygen: Ab initio and DFT investigations	15
Interaction studies of benzene and phenol on novel 4–8 arsenene nanotubes – A DFT insight	15
Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions	15
Over 1000 nm photoresponse with cyclopentadithiophene-based non-fullerene acceptors for efficient organic solar cells	15
A DFT study on structural and bonding analysis of transition-metal carbonyls with terminal haloborylene ligands [M(CO)3(BX)] (M = Ni, Pd, and Pt; X = F, Cl, Br, and I)	15
Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene	15
Novel ε-arsenene nanosheets for sensing toxic malathion and parathion – A first-principles approach	15
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	15
Boron doped graphene as anode material for Mg ion battery: A DFT study	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
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	14
DFT study of chemical reactivity parameters of lithium polysulfide molecules Li2Sn(	14
Electric field effects on organic photovoltaic heterojunction interfaces: The model case of pentacene/C60	14
First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules	14
Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide	14
Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells	14
DFT studies of the structural, chemical descriptors and nonlinear optical properties of the drug dihydroartemisinin functionalized on C60 fullerene	14
Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects	14
Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells	14
Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction	13
Investigation of Structures, QTAIM, RDG, ADMET, and docking properties of SASC compound using experimental and theoretical approach	13
First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications	13
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory	13
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	13
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	13
Zinc oxide nanosheet as a promising route for carrier 5-fluorouracil anticancer drug in the presence metal impurities: Insights from DFT calculations	13
Density functional theory studies on h-BN–transition metal dichalcogenide heterostructures (TMDCs) and TMDC-h-BN-TMDC (sandwich heterostructures)	13
Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics	13
Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)]	13
CS2 adsorption on pristine and Al-doped graphynes: A DFT study	13
Tuning the structural, electronic and adsorption properties of Au-embedded 2D WSe2 and Arsenene nanosheets: A DFT study	13
Adsorption studies of SF6 and decomposed constituents on 4–8 arsenene nanotubes – A first-principles study	13
Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (0 0 1) surface	13
Theoretical assessment of the influences of aromatic bridges on molecular second order nonlinear optical responses of Donor-Bridge-Acceptor types of molecular organic chromophores	12
Methylcyclohexane and methyl methacrylate sensing studies using γ-arsenene nanoribbon – A first-principles investigation	12
Electronic and spectroscopic properties of A-series nerve agents	12
Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study	12
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	12
Improvement of Mo-doping on sulfur-poisoning of Ni catalyst: Activity and selectivity to CO methanation	12
Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds	12
Chemosensing nature of black phosphorene nanotube towards C14H9Cl5 and C10H5Cl7 molecules – A first-principles insight	11
Computational analysis of functional monomers used in molecular imprinting for promising COVID-19 detection	11
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	11
A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene	11
Pd-decorated GaN monolayer as a promising scavenger for SO2 and SOF2 in SF6 insulation equipment: A first-principles study	11
Pt-decorated graphene-like AlN nanosheet as a biosensor for tioguanine drug: A computational study	11
Transport properties of Na-decorated borophene under CO/CO2 adsorption	11
Oxygen atom adsorbed on the sulphur vacancy of monolayer MoS2: A promising method for the passivation of the vacancy defect	11
DFT study of iminodiacetic acid functionalised polyaniline copolymer interaction with heavy metal ions through binding energy, stability constant and charge transfer calculations	11

The role of carboxylic acid impurity in the mechanism of the formation of aldimines in aprotic solvents	11
Quantum mechanical study of human carbonic anhydrase II in complex with polyamines as novel inhibitors: Kinetic and thermodynamic investigation	11
Pyrolysis mechanism study of n-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study	11
Computational DFT analysis and molecular modeling on imidazole derivatives used as corrosion inhibitors for aluminum in acidic media	11
Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study	11
Composition optimization for Al-Zn-Mg-Cu alloys based on thermodynamics and first-principles calculations	11
Electronic and structure conformational analysis (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) of hydrogen bond binary liquid crystal mixture: DFT/TD-DFT approach	11
Modeling and simulation of carbon nanotube amino-acid sensor: A first-principles study	11
Adsorption and sensing performance of CO, NO and O2 gas on Janus structure WSTe monolayer	11
First principles study of the effect of spin-orbit coupling on thermoelectric properties of Bismuth telluride	11
Theoretical characterization of photoactive molecular systems based on BODIPY-derivatives for the design of organic solar cells	11
Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations	11
First-principles investigation of Pt-doped MoTe2 for detecting characteristic air decomposition components in air insulation switchgear	10
Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study	10
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer	10
Theoretical study of the adsorption behaviors of gas molecules on the Au-functionalized MoS2 nanosheets: A search for highly efficient gas sensors	10
Experimental and theoretical study on the effectiveness of ionic liquids as corrosion inhibitors	10
The reaction of N2O with the Criegee intermediate: A theoretical study	10
Computational study of the effect of Fe-doping on the sensing characteristics of BC3 nano-sheet toward sulfur trioxide	10
Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods	10
Adsorption of volatile organic compounds on pristine and defected nanographene	10
Theoretical studies on cycloaddition reactions of N-allyl substituted polycyclic Isoindole-1,3-dione with nitrones and nitrile oxides	10
Reactive molecular dynamics and DFT simulations of FTDO explosive	10
Effects of intramolecular hydrogen bond and electron delocalization on the basicity of proton sponges and superbases with benzene, pyridine, pyrazine and pyrimidine scaffolds	10
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	10
Experimental and DFT study of UV–vis absorption spectra of azobenzene containing ester groups	10
The refined determination of the ion pair lifetimes in ionic liquids	10
ReaxFF/lg molecular dynamics study on thermal decomposition mechanism of 1-methyl-2,4,5-trinitroimidazole	10
Computing thermodynamic properties of the O2 and H2 molecules with multi-parameter exponential-type potential	10
Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals	10
Adsorption studies of 2,3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study	10
Evaluation of the role perfect and defect boron nitride monolayer in calcium ion batteries as a anode	9
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	9
Structural, electronic, spectroscopic and molecular docking analysis of novel hetero oxetane ring compound	9
The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study	9
Potential application of kekulene nanoring in the Li-ion batteries: DFT studies	9
Tris-isopropyl-sily-ethynyl anthracene based small molecules for organic solar cells with efficient photovoltaic parameters	9
Multi-reference perturbation theory study on the RaCl molecule promising for the laser cooling	9
Mechanistic insight into the catalytic cracking mechanism of α-olefin on H-Y zeolite: A DFT study	9
The drug delivery of hydrea anticancer by a nanocone-oxide: Computational assessments	9
Theoretical investigation of efficient perovskite solar cells employing simple carbazole as hole transporting materials	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
Adsorptions of lithium ion/atom and packing of Li ions on graphene quantum dots: Application for Li-ion battery	9
Antiferromagnetic semiconductor in porous boron nitride (B6<	9
Comparative study on adsorption behaviour of the monolayer graphene, boron nitride and silicon carbide hetero-sheets towards carbon monoxide: Insights from first-principle studies	9
Theoretical study of transition metal doped α-borophene nanosheet as promising electrocatalyst for electrochemical reduction of N2	9
Enhanced adsorption properties of ZnO/GaN heterojunction for CO and H2S under external electric field	9
Exploring monolayer Janus MoSSe as potential gas sensor for Cl2, H2S and SO2	9
Sulforaphane: A natural product against reactive oxygen species	9
Polyaniline-based gas sensors: DFT study on the effect of side groups	9
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	9
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	9
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	9
Can time-dependent double hybrid density functionals accurately predict electronic excitation energies of BODIPY compounds?	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
Analyzing the interaction energy between dopaminergic agents and DRD2: Is there any difference between risperidone (antagonist), aripiprazole (partial agonist) and pramipexole (agonist)?	9
Bilayer MSe2 and MS2 (M = Mo, W) as a novel drug delivery system for β-lapachone anticancer drug: Quantum chemical study	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
Sensing properties of Al- and Si-doped HBC nanostructures toward Gamma-butyrolactone drug: A density functional theory study	9
Favipiravir attachment to a conical nanocarbon: DFT assessments of the drug delivery approach	9
Adsorption of NH3 and NO2 molecules on the carbon doped C3N monolayer: A first principles study	9
Nonlinear optical response of teetotum boron clusters	8
Conversion of methane to methanol on C-doped boron nitride: A DFT study	8
Rigorous factorization method of the vibrational and rotational contributions to the ro-vibrational partition function	8
The investigation of two-dimensional nanosheet (C C, BC3, NC3) as a potential drug delivery platform for isoniazid drug	8
Amide imidic prototropic tautomerization of efavirenz, NBO analysis, hyperpolarizability, polarizability and HOMO–LUMO calculations using density functional theory	8
Insights into Weak and Covalent Interactions, Reactivity sites and Pharmacokinetic Studies of 4-Dimethylaminopyridinium Salicylate Monohydrate using Quantum Chemical Computation method	8
Adsorption mechanism of CO2 on the single atom doped or promoted Li4SiO4(0 1 0) surface from first principles	8
First-principles calculations to investigate strain effects on structural, electronic, elastic and transport properties of Cs2PdBr6	8
Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound	8
Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites	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
Theoretical investigation of the interaction of gas molecules with Pt-adsorbed arsenene monolayers	8
Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field	8
Theoretical SERS study of the strength and suitability of Cu12 nanostar for SERS: Complete theoretical studies, coinage metal SM12 comparisons, benzothiazole (BTH) adsorbent	8
Detection and adsorption of cathinone drug by magnesium oxide nanostructure: DFT study	8
Thermochemical behavior of sorghum procyanidin trimers with C4–C8 and C4–C6 interflavan bonds in the reaction with superoxide anion radical and H2O2-forming NADH-oxidase flavoenzyme	8
Reversible hydrogen storage capacity of vanadium decorated small boron clusters (BnV2, n = 6–10): A dispersion corrected density functional study	8
Carbon dioxide sensor device based on biphenylene nanotube: A density functional theory study	8
Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation	8
Automatic construction of transition states and on-the-fly accurate kinetic calculations for reaction classes in automated mechanism generators	8
Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach	8
Fe-doped C3N monolayer as a promising SAC for CO oxidation with low temperature and high reactivity	8
Detection of SF6 decomposition components by pristine and Cr-doped GaN based on the first-principles theory	8
Zeolite AST: Relativistic degree and distance based topological descriptors	8
Theoretical rationale for the role of the strong halogen bond in the design and synthesis of organic semiconductor materials	8
Theoretical investigation of impact sensitivity of nitrogen rich energetic salts	8
Diethyl sulfoxide as a novel neutral ligand in the platinum complex compound	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
Synthesis in combination with Biological and Computational evaluations of selenium-N-Heterocyclic Carbene compounds	8
Solvent effect on excited-state intramolecular proton transfer process based on ‘naked’ diazaborepins	7
Delivery of tioguanine anticancer drug by Fe-doped fullerene cage: DFT evaluation of electronic and structural features	7
Revealing new non-covalent interactions in polymorphs and hydrates of Acyclovir: Hirshfeld surface analysis, NCI plots and energetic calculations	7
Two-dimension black arsenic-phosphorus as a promising NO sensor: A DFT study	7