Journal of Molecular Modeling

Article	Citations
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	118
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	97
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	96
Codoped germanene with 3p and 4p elements elements	83
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	66
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	65
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulation	65
Comment on: Energy and momentum eigenspectrum of the Hulthèn-screened cosine Kratzer potential using proper quantization rule and SUSYQM method	62
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	59
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	56
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	53
Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study	53
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase	48
Ab initio study of water anchored in graphene pristine and vacancy-type defects	42
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	41
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties	41
Machine learning-driven prediction of organic solar cell performance: a data-centric approach to molecular design	40
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	38
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	36
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach	36
Structure-adsorption relationships of phenyl- and benzylphosphonic acids and their esters on kaolinite:3D-QSAR study	34
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	33
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	33
Computational exploration of the (3 + 2) cycloaddition reactions of 3,5-bis-(arylidene)-1-methylpiperidine-4-one with C-substituted-N-phenyl nitrones for the formation of isoxazolidine derivatives	32
Structural, electronic, NLO, UV–Vis, and vibrational studies of Schiff base liquid crystals TBnA (n = 4–8) via DFT/TD-DFT with alkyl-chain modulation	32

Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe	32
Correction to: Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) h	31
Theoretical study of 2D cancer drug nanocarriers based on calcium chloride	30
Pressure effect on the atomic structure of amorphous silicon	30
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study	29
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	29
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	28
Molecular design and theoretical assessment of high-energy tetrazole–nitropyrazole compounds: balancing performance and safety with tetracyclic framework	27
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	27
RETRACTED ARTICLE: DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2	26
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective	26
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	25
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study	24
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	24
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	24
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies	23
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	23
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	22
Axial compression–induced post-buckling of nanotube films on copper nanopillars: a molecular dynamics study	22
Structural evolution and superconductivity of arsenic under high pressure	22
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	22
Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations	22
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	22
Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body	22
In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations	21
Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations	21
A compact review of progress and prospects of deep learning in drug discovery	21
Exploring FDA-approved small molecules for their potential as PD-1/PD-L1 inhibitors: integrating computational screening with experimental testing	21
Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug	21
Grand canonical Monte Carlo simulation on the metal-doped zeolite for enhancing separation of organic sulfur	21
Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis	21
The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study	20
Novel push–pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs	20
Electronic, optical, and mechanical properties of novel h-C$$_{10}$$N$$_3$$ and h-C$$_9$$N$$_4$$ carbon nitride monolayers from first principles	20
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes	20
Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches	20
Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach	20
Feasibility of the inhibitor development for SARS-CoV-2: a systematic approach for drug design	19
Machine-learned density functional based quantum chemical computations for ethane: performance of DeepMind 21 on potential energy surface and molecular properties	19
In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome	19
Charge transfer interaction revisited by a Fermi-Dirac derived approach	19
`Theoretical study of the enhancement of the photoconversion eficiency on zinc porphyrin dyes by combining electron donor–acceptor theory with the Barrera-Crivelli-Loeb (BCL) model	19
Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +	19
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters	19
Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at)	19
Effect of shear strain on the electronic and optical properties of Al-doped stanane	19
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure	19
The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)	18
Correction to: Quantum chemical “Aufbau” principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable “chemion picture” of Euler-Hückel-type	18
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2	18

Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling	18
Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach	17
Density functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100)	17
Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model	17
Retraction Note: Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations	17
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties	17
HopWD-DTA: a novel framework for drug-target affinity prediction fusing multi-hop neighborhoods and deep features	17
Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation	17
Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions	17
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties	17
DFT study of electronic and optical properties of pentacene derivatives	16
Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model	16
Influence of wetted micro/nano-structures on bubble nucleation in flow boiling: a molecular dynamics study	16
Atomic-scale theoretical investigation into the role of metal passivation layers in lowering Cu-Cu bonding temperature	16
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution	16
Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach	16
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force	16
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	16
Molecular dynamics simulation of CL20/4-bromo-3,5-dinitro-1-methylpyrazole (BMDNP) eutectic-based PBXs	16
Design of short peptides and peptide amphiphiles as collagen mimics and an investigation of their interactions with collagen using molecular dynamics simulations and docking studies	16
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog	16
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies	16
ADMETboost: a web server for accurate ADMET prediction	15
Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations	15
Biotransformation of 1-nitro-2-phenylethane $$\longrightarrow $$ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis	15
A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study	15
Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study	15
Ab-initio study of the electronic structure of LaF including spin–orbit coupling	15
Towards improving the characteristics of high-energy pyrazines and their N-oxides	15
Comparative quantum chemical analysis of dexamethasone and hydrocortisone: electronic structure, and reactivity indices using DFT	15
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular $$\text {I}_{2}^{-}$$ anion including breit interactions	15
Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation	15
Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies	15
Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions	14
Molecular dynamics study on the thermal properties of DGEBA/DETA/Ag/SWCNT-Ag composite materials	14
Correction to: 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‑base	14
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators	14
Design and theoretical investigation of diphenylsulfone-based blue-emitting TADF materials for advanced OLED applications	14
In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease	14
Effect of alkyl glucoside concentration on functional group structure and adsorption characteristics of anthracite	14
MEAM potential–based MD simulations of melting transition on Ni surfaces	14
New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study	14
Correction to: Charge ordering in the metal–insulator transition of V-doped CrO2 in the rutile structure	14
Theoretical study on BTF-based cocrystals: effect of external electric field	14
Electronic, optical, and mechanical properties of a novel high-symmetry silicon carbide predicted using first-principles calculations	14
Computational evaluation of transport parameters and logic circuit designing of L-Lysine amino acid stringed to Au, Ag, Cu, Pt, and Pd electrodes	14
Molecular dynamics work on thermal conductivity of SiGe nanotubes	14
Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation	14
Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study	14
Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies	14
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate	14
The influence of external electric field on the structure of pentazole ionic salt	14
Chaos and resonances in the classical scattering of a positron by a model diatomic molecule	14
The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms	14
Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets	13
Computational investigation of electrocatalytic ammonia synthesis on Mo-doped C24N24 fullerene	13
miRNAs mediated Hsa21 gene suppression as potential therapeutic agent for Down syndrome: molecular dynamics and MM/PBSA-based study	13
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	13
Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST	13
Investigations of the reaction mechanism of sodium with hydrogen fluoride to form sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer	13
First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions	13
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs	13
Computational investigation of medicinal plants’ active ingredient effects as a potential Zika virus treatment: molecular docking, molecular dynamics simulations, ADMET screening, and DFT	13
FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors	13
Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation	13
Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study	13
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity	13
Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition	12
Quantum-topological simulation of Berry phase-induced fentanyl-μ-opioid receptor dissociation via terahertz vortex fields	12
Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys	12
Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface	12
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study	12
DFT study on Pt-decorated (9,0) single-walled carbon nanotubes: hydrogen adsorption and sensing	12
Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds	12
Möbius carbon nanobelts interacting with heavy metal nanoclusters	12
Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials	12
Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation	12
Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis	12
Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters	12
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way	12

Theoretical analysis of photosensitization of DNA by thionine	12
Structural, mechanical, electronic, vibrational properties and hydrogen bonding of a novel energetic ionic 5, 5′-dinitroamino-3, 3′-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt	12
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach	12
Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant	12
Quantum chemical “Aufbau” principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable “chemion picture” of Euler-Hückel-type	12
Mutational analysis of catalytic site domain of CCHFV L RNA segment	12
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans	12
Performance analysis of un-doped and doped titania (TiO$$_2$$) as an electron transport layer (ETL) for perovskite solar cells	12
Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects	11
Advances in machine learning methods in copper alloys: a review	11
Accelerating the search for carbon cluster isomers via machine learning potential	11
Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene	11
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study	11
Surface interactions and radical generation in TCD decomposition: a DFT approach	11
Ab-initio study of Al-doping on electron density and charge distribution in boron carbide clusters	11
Mechanistic insights into facet-dependent CO adsorption and vibrational responses on anatase TiO2: periodic quantum-mechanical calculations	11
Molecular dynamics study on the properties of graphene oxide–modified CSH with freeze-thaw cycling	11
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors	11
Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach	11
Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics	11
Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region	11
3D visualization of graphene and carbon nanotubes using Python: a study	11
Theoretical exploration of iseluxine as a promising natural antioxidant	11
Mechanism of wetting by anionic surfactants with different polar groups on hydrophilic and hydrophobic nano-silica	11
Ab initio investigation of the geometrical behavior in solution and electronic structure of the anion complexes [bis(1,3-dithiole-2-thione-4,5-dithiolate)M], for M = Bi(III), Sb(III), and Zn(II)	11
Hydrogen bond strength for riparins (I-III) cocrystals with carboxylic acid group coformers: ESP, QTAIM, and NBO analytical screening	11
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects	11
Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys	11
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative	11
Molecular dynamics simulation of TNT/ATL cocrystal morphology under different conditions	11
Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations	11
Computation of 1H NMR chemical shifts: structural assessment of energetic materials	11
Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for $$^{39}K_{2}\left( a^{3}\sum _{u}^{+}\right) $$	10
Computational insight towards the binding affinity and participation of aliphatic unsaturated sidearms of aza-18-crown-6 extractants for Sr2+ encapsulation in different solvent medium	10
Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation	10
Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134	10
Investigation of molecular details of a bacterial cationic amino acid transporter (GkApcT) during arginine transportation using molecular dynamics simulation and umbrella sampling techniques	10
Theoretical investigation of solvent-polarity-dependent excited-state intramolecular proton transfer behavior for incorporated bulky –CF3 side semi-aliphatic polyimide	10
In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN)	10
Theoretical study by DFT and TD–DFT of NLO-active push–pull molecules composed of conjugated bridges based on cyclic rings: Titanol, Ferrol, Nickelol and Zinkol	10
Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b	10
In-depth theoretical study on the impact of transition metals incorporation into the cavities of porphyrins considered conjugated bridges in NLO-active push–pull molecules: analysis by DFT, NBO, and T	10
Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers	10
Phelligridin A as a promising antioxidant agent: a theoretical study using DFT	10
QTAIM view of Ru–Ru bonding in a series of tri-ruthenium hydride clusters: [{CpRu(μ-H)}3(μ3-BH)], [{CpRu(μ-H)}3(μ3-H)2], [{CpRu(CO)}3(μ-BO)(μ-H)2], and [{CpRu(μ-H)}3(μ3-AlEt)]	10
New considerations on the first steps for the conversion of chloromethane to olefins from a DFT perspective	10
Exploring wide gap semiconductor characteristics in $$\alpha $$-pinene crystals: insights from density functional theory	10
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process	10
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory	10
Structural, mechanical and optical properties of pristine and oxygen-doped lithium-based compounds	10
Electronic structure and reactivity indexes of cobalt clusters, both pure and mixed with NO and $$N_{2}O$$ ($$Co_{n}^{q}$$, $$q=0,1$$ and $$n= 4-9$$)	10
Theoretical study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrix	10
Effects of sp3 bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations	10
Harnessing synergistic effects in GQD@Pt(II) nanocomposites for enhanced photovoltaic performance: a computational study	10
Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface	10
Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED	10
Anticorrosion performance assessment of silane-modified chitosan/epoxy primer coatings on mild steel in saline environment using computational simulation techniques	10
Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO	10
Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations	10
Relativistic DFT investigation for reaction energies and electronic/bonding properties of Schiff-base polypyrrolic uranyl(V) complexes: effects of group 14-functionalized uranyl exo-oxo group	10
First-principles calculations of structural, mechanical and electronic properties of erythritol tetranitrate, 2,4-dinitro- 1H-imidazole, 5-amino- 3,4-dinitro- 1H-pyrazole, 1,1'-dinitro- 3,3'-azo- 1,2,	10
Thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles for technological applications: a molecular model	10
The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2	10
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films	10
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers	10
A comprehensive first-principles analysis of the dynamical, structural, mechanical, electronic and thermodynamic properties of full-Heusler alloys X 2MgSi (X = Ru, Rh, Pd)	10
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations	9
Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects	9
An investigation of fucoidan as a potential inhibitor against DENV/NS3 proteases through molecular dynamics simulations and DFT studies	9
Thermal decomposition mechanism of melamine via ReaxFF molecular dynamics simulation	9
Electronic and magnetic properties of 3 d transition-metal adsorbed monolayer MoSi2P4	9
Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach	9
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia	9
Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks	9
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing	9
Theoretical insights into charge transport and photophysical properties of conjugated azaphosphole scaffolds	9
Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties	9
Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations	9
Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents	9
A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite	9
Corrosion inhibition of aluminum alloy in HCl by SDS: experimental, SEM/AFM imaging, and computational insights (DFT and MD simulations)	9
Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics	9
Noncovalent dyads of lanthanide nitride cluster fullerenes Ln3N@C80 and bisphthalocyanines LnPc2: Insights from DFT calculations	9
First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS	9
Quantum mechanics of particles constrained to spiral curves with application to polyene chains	9
Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation	9
Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights	9
A DFT-D2 study on adsorption of iodonitromethane on doped (B, N & Fe) and Fe-functionalized monovacancy graphene surfaces	9
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study	9
Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation	9
Mechanical properties and electronic structure of Cu-doped tin: a first-principle study	9
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study	9
Atomic excited states and the related energy levels	9
The total energy from X-ray electron density?	9
Predicting the detonation properties of energetic materials through phonons	9