Journal of Molecular Modeling

Article	Citations
Simple, reliable, and universal metrics of molecular planarity	137
Generative chemistry: drug discovery with deep learning generative models	73
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications	66
Theoretical and experimental study of guar gum sulfation	64
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA	52
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies	48
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials	44
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation	41
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications	40
Non-covalent interactions from a Quantum Chemical Topology perspective	40
Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective	39
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations	39
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	38
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity	38
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells	37
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system	36
Density functional theory studies of the antioxidants—a review	36
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer	35
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells	35
Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells	35
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level	35
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties	33
ADMETboost: a web server for accurate ADMET prediction	32
Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study	31
Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications	30

Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study	30
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2	27
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations	27
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators	27
Borophene−supported single transition metal atoms as potential oxygen evolution/reduction electrocatalysts: a density functional theory study	26
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study	26
Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors	25
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity	25
Comment on “Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized”	25
Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach	24
Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study	23
Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates	23
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations	23
An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds	23
Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell	23
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans	22
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2	22
First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug	22
Screening cyclooxygenase-2 inhibitors from Allium sativum L. compounds: in silico approach	21
Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations	21
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics	20
Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations	20
Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites	20
Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation	19
Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate	19
Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran	19
Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation	19
Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide	18
New QSPR model for prediction of corrosion inhibition using conceptual density functional theory	18
On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation	18
Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach	17
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses	17
Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol	17
Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)-6-((2, 3-dihydroxylnaphthalene)diazenyl)-1H-benzoisoquinoline-1,3-dione-based organic solar	17
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives	16
Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics	16
Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study	15
Ag (111) surface for ambient electrolysis of nitrogen to ammonia	15
Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells	15
DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction	15
Energy and momentum eigenspectrum of the Hulthén-screened cosine Kratzer potential using proper quantization rule and SUSYQM method	15
In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9	15
Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups	15
Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications	14
Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models	14
Predicting bilayer B50, B52, B56, and B58: structural evolution in bilayer B48–B72 clusters	14
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory	14
Polythiophene as a sensor model for chlorofluorocarbon, fluorine, and oxygen gas using DFT calculations	14
Amine-functionalized ionic liquids for CO2 capture	14
Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach	14

Radical scavenger competition of alizarin and curcumin: a mechanistic DFT study on antioxidant activity	14
Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer	14
Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies	13
Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study	13
Thermodynamic stability, structural and electronic properties for the C20-nAln heterofullerenes (n = 1–5): a DFT study	13
Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study	13
CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study	13
Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach	13
Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study	13
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells	13
Rise of silicene and its applications in gas sensing	13
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution	13
DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH	13
Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics	13
Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics	13
Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation	13
Molecular dynamics study of three amino acids as corrosion inhibitor for copper in hydrochloric acid solution	12
Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet	12
Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach	12
Plausible blockers of Spike RBD in SARS-CoV2—molecular design and underlying interaction dynamics from high-level structural descriptors	12
N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook	12
Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel	12
Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA)	12
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia	12
The adsorption of NO2, SO2, and O3 molecules on the Al-doped stanene nanotube: a DFT study	12
Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach	12
Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques	12
A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene	12
Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study	12
DFT study of common anions adsorption at graphene surface due to anion-π interaction	12
Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines	12
Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method	12
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials	12
Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein	12
Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation	12
Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study	12
High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction	11
Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?	11
Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study	11
Phytochemicals from Ayurvedic plants as potential medicaments for ovarian cancer: an in silico analysis	11
First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field	11
Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs	11
Identification of new BACE1 inhibitors for treating Alzheimer’s disease	11
How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically?	11
Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study	11
Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory	11
Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective	11
Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin	11
DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects	11
Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications	11
Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20)	11
Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study	11
Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations	10
Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)	10
Effects of interlayer spacing and oxidation degree of graphene oxide nanosheets on water permeation: a molecular dynamics study	10
Analysis of natural compounds against the activity of SARS-CoV-2 NSP15 protein towards an effective treatment against COVID-19: a theoretical and computational biology approach	10
High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials	10
Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study	10
Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications	10
The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies	10
Bioactive components of different nasal spray solutions may defeat SARS-Cov2: repurposing and in silico studies	10
Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes	10
Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes	10
Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level	10
Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach	10
Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study	10
Catalytic oxidation of CH4 into CH3OH using C24N24-supported single-atom catalyst	10
Pressure effect on the physical, mechanical, and thermal properties of ternary halide perovskite AgCaCl3: a first-principles study	10
The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study	10
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis	10
Bioprospecting phytochemicals of Rosmarinus officinalis L. for targeting SARS-CoV-2 main protease (Mpro): a computational study	9
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs	9
Adsorption mechanism and competitive adsorption of As2O3 and NH3 molecules on CuO (111) surface: a DFT study	9
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19	9
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative	9
Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies	9
Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability	9
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure	9
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies	9
First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene	9

Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive	9
Study on Maillard reaction mechanism by quantum chemistry calculation	9
De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning	9
Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge)	9
How does nintedanib overcome cancer drug-resistant mutation of RET protein-tyrosine kinase: insights from molecular dynamics simulations	9
Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt	9
First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS2 van der Waals heterostructures	9
Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations	9
Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug	9
Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations	9
Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes	9
Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction	9
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal	9
Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first-principles study	9
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease	9
Destabilization of the Alzheimer’s amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study	9
Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies	9
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes	9
Anticorrosion performance assessment of silane-modified chitosan/epoxy primer coatings on mild steel in saline environment using computational simulation techniques	8
Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene	8
Study on the halogen bond and π-π stacking interaction between fluoro substituted iodobenzene and pyrazine	8
On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study	8
Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study	8
Theoretical study on BTF-based cocrystals: effect of external electric field	8
DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surface	8
Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O,	8
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields	8
Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study	8
Study of the molybdenum dichalcogenide crystals: recent developments and novelty of the P-MoS2 structure	8
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods	8
Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules	8
Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study	8
The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI)	8
DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)	8
Identification of potent HDAC 2 inhibitors using E-pharmacophore modelling, structure-based virtual screening and molecular dynamic simulation	8
A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure	8
Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study	8
Adsorption of Ca on borophene for potential anode for Ca-ion batteries	8
Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells	8
Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues	8
Understanding gilteritinib resistance to FLT3-F691L mutation through an integrated computational strategy	8
Electronic band structure and density of state modulation of amphetamine and ABW type–zeolite adsorption system: DFT-CASTEP analysis	8
Effect of ZnO dimers on the thermoelectric performance of armchair graphene nanoribbons	8
A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and ADMET properties	8
Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation	8
Prospecting the therapeutic edge of a novel compound (B12) over berberine in the selective targeting of Retinoid X Receptor in colon cancer	8
Theoretical studies of novel high energy density materials based on oxadiazoles	8
Ca functionalized N-doped porphyrin-like porous C60 as an efficient material for storage of molecular hydrogen	8
A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries	8
Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation	8
Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects	8
Glycosylation promotes the cancer regulator EGFR-ErbB2 heterodimer formation — molecular dynamics study	7
Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug	7
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study	7
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs	7
Mechanistic elucidation of the tandem Diels–Alder/(3 + 2) cycloadditions in the design and syntheses of heterosteroids	7
The influence of the oxygen vacancies on the Pt/TiO2 single-atom catalyst—a DFT study	7
Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene	7
Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene	7
Molecular dynamics simulation of 1-methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) eutectic mixtures	7
Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO	7
Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach	7
Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes—a DFT study	7
Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films	7
Homodimeric complexes of the 90–231 human prion: a multilayered computational study based on FMO/GRID-DRY approach	7
Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF	7
TD-DFT assessment of UV-vis spectra palladium and platinum complexes with thiols and disulfides	7
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects	7
Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations	7
In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CLpro of SARS-CoV-2 viral infection	7
Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications	7
Identification of behenic acid as medicinal food for the diabetes mellitus: structure-based computational approach and molecular dynamics simulation studies	7
Indole alkaloids as potential candidates against COVID-19: an in silico study	7
Molecular engineering on D-π-A organic dyes with flavone-based different acceptors for highly efficient dye-sensitized solar cells using experimental and computational study	7
Theoretical design and evaluation of efficient small donor molecules for organic solar cells	7
CB1 as a novel target for Ginkgo biloba’s terpene trilactone for controlling chemotherapy-induced peripheral neuropathy (CIPN)	7
Radial distribution and hydrogen bonded network graphs of alcohol-aniline binary mixture	7
A molecular design for a turn-off NIR fluoride chemosensor	7
DFT exploration of adsorptive performances of borophene to small sulfur-containing gases	7
How deeply should we analyze non-covalent interactions?	7
A new active learning approach for adsorbate–substrate structural elucidation in silico	7
Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations	7
B24N24 nanocage as an electronic sensor for metronidazole drug: density functional theory studies	7
Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone	7
Quantum evaluation and therapeutic activity of (E)-N-(4-methoxyphenyl)-2-(4-(3-oxo-3-phenylprop-1-en-1-yl) phenoxy)acetamide and its modified derivatives against EGFR and VEGFR-2 in the treatment of t	7
Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane	7
Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agents	7
Selective adsorption and dissociation of NO, NO2, and N2O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts	7
Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid	7
Effects of Si/Al ratio on structure, modulus of elasticity, and density in N-A-S-H geopolymer: a molecular dynamics simulation based on novel macromolecular model	7
A compact review of progress and prospects of deep learning in drug discovery	7
External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex	7
Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes	7
Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study	7
Theoretical study on charge distribution in cetylpyridinium cationic surfactant	6