Journal of Molecular Modeling

Article	Citations
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	120
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	102
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	98
Codoped germanene with 3p and 4p elements elements	84
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	68
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	68
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	64
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	59
Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study	58
Ab initio study of water anchored in graphene pristine and vacancy-type defects	54
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	54
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	49
Machine learning-driven prediction of organic solar cell performance: a data-centric approach to molecular design	44
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	42
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	41
Structure-adsorption relationships of phenyl- and benzylphosphonic acids and their esters on kaolinite:3D-QSAR study	41
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	39
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	38
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	37
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	37
Pressure effect on the atomic structure of amorphous silicon	34
Theoretical study of 2D cancer drug nanocarriers based on calcium chloride	34
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study	33
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	33

Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	32
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	32
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	32
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	31
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	31
RETRACTED ARTICLE: DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2	29
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	29
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective	28
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	27
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study	26
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	25
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies	25
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	25
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	24
Structural evolution and superconductivity of arsenic under high pressure	23
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase	23
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties	23
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	23
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach	23
Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body	22
Molecular design and theoretical assessment of high-energy tetrazole–nitropyrazole compounds: balancing performance and safety with tetracyclic framework	22
A compact review of progress and prospects of deep learning in drug discovery	22
Axial compression–induced post-buckling of nanotube films on copper nanopillars: a molecular dynamics study	22
The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)	22
Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations	22
Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug	22
Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model	22
In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome	21
Density functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100)	21
Exploring FDA-approved small molecules for their potential as PD-1/PD-L1 inhibitors: integrating computational screening with experimental testing	21
Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions	21
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties	21
Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation	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
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure	20
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force	20
In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations	20
The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study	20
Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches	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
Retraction Note: Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations	19
Effect of shear strain on the electronic and optical properties of Al-doped stanane	19
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters	19
Novel push–pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs	19
The high-pressure superconductivity of SbH and SbH4	19
Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach	19
Influence of wetted micro/nano-structures on bubble nucleation in flow boiling: a molecular dynamics study	19
Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +	19
Charge transfer interaction revisited by a Fermi-Dirac derived approach	18
HopWD-DTA: a novel framework for drug-target affinity prediction fusing multi-hop neighborhoods and deep features	18

Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties	18
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes	18
Molecular dynamics simulation of CL20/4-bromo-3,5-dinitro-1-methylpyrazole (BMDNP) eutectic-based PBXs	18
Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis	17
Feasibility of the inhibitor development for SARS-CoV-2: a systematic approach for drug design	17
Grand canonical Monte Carlo simulation on the metal-doped zeolite for enhancing separation of organic sulfur	17
Machine-learned density functional based quantum chemical computations for ethane: performance of DeepMind 21 on potential energy surface and molecular properties	17
Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations	17
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution	17
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	17
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	17
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies	17
Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model	17
`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	16
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	16
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular $$\text {I}_{2}^{-}$$ anion including breit interactions	16
Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation	16
Atomic-scale theoretical investigation into the role of metal passivation layers in lowering Cu-Cu bonding temperature	16
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2	16
Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach	16
Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations	16
Comparative quantum chemical analysis of dexamethasone and hydrocortisone: electronic structure, and reactivity indices using DFT	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
Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling	16
ADMETboost: a web server for accurate ADMET prediction	16
Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study	16
DFT study of electronic and optical properties of pentacene derivatives	16
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog	16
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans	15
Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies	15
First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions	15
Biotransformation of 1-nitro-2-phenylethane $$\longrightarrow $$ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis	15
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate	15
A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study	15
Towards improving the characteristics of high-energy pyrazines and their N-oxides	15
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way	15
Chaos and resonances in the classical scattering of a positron by a model diatomic molecule	15
In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease	14
The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms	14
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	14
Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study	14
Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation	14
Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation	14
New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study	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
Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions	14
The influence of external electric field on the structure of pentazole ionic salt	14
Computational investigation of medicinal plants’ active ingredient effects as a potential Zika virus treatment: molecular docking, molecular dynamics simulations, ADMET screening, and DFT	14
Molecular dynamics work on thermal conductivity of SiGe nanotubes	14
MEAM potential–based MD simulations of melting transition on Ni surfaces	14
Effect of alkyl glucoside concentration on functional group structure and adsorption characteristics of anthracite	14
Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST	14
Molecular dynamics study on the thermal properties of DGEBA/DETA/Ag/SWCNT-Ag composite materials	14
Computational investigation of electrocatalytic ammonia synthesis on Mo-doped C24N24 fullerene	14
Electronic, optical, and mechanical properties of a novel high-symmetry silicon carbide predicted using first-principles calculations	13
Correction to: Charge ordering in the metal–insulator transition of V-doped CrO2 in the rutile structure	13
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators	13
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity	13
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs	13
Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets	13
Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies	13
Theoretical study on BTF-based cocrystals: effect of external electric field	13
Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation 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
Design and theoretical investigation of diphenylsulfone-based blue-emitting TADF materials for advanced OLED applications	13
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	13
FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors	13
miRNAs mediated Hsa21 gene suppression as potential therapeutic agent for Down syndrome: molecular dynamics and MM/PBSA-based study	13
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
Theoretical analysis of photosensitization of DNA by thionine	12
Möbius carbon nanobelts interacting with heavy metal nanoclusters	12
Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface	12
Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics	12
Accelerating the search for carbon cluster isomers via machine learning potential	12
Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters	12
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study	12
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach	12
Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds	12
Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis	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

Hydrogen bond strength for riparins (I-III) cocrystals with carboxylic acid group coformers: ESP, QTAIM, and NBO analytical screening	12
Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach	12
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects	12
Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials	12
DFT study on Pt-decorated (9,0) single-walled carbon nanotubes: hydrogen adsorption and sensing	12
Performance analysis of un-doped and doped titania (TiO$$_2$$) as an electron transport layer (ETL) for perovskite solar cells	12
Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys	12
Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation	12
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors	12
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study	12
Mutational analysis of catalytic site domain of CCHFV L RNA segment	12
Quantum-topological simulation of Berry phase-induced fentanyl-μ-opioid receptor dissociation via terahertz vortex fields	12
Molecular dynamics simulation of TNT/ATL cocrystal morphology under different conditions	11
Computation of 1H NMR chemical shifts: structural assessment of energetic materials	11
Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys	11
3D visualization of graphene and carbon nanotubes using Python: a study	11
Surface interactions and radical generation in TCD decomposition: a DFT approach	11
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory	11
Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO	11
Molecular dynamics study on the properties of graphene oxide–modified CSH with freeze-thaw cycling	11
Theoretical exploration of iseluxine as a promising natural antioxidant	11
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative	11
Mechanism of wetting by anionic surfactants with different polar groups on hydrophilic and hydrophobic nano-silica	11
Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene	11
Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region	11
New considerations on the first steps for the conversion of chloromethane to olefins from a DFT perspective	11
Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation	11
Exploring wide gap semiconductor characteristics in $$\alpha $$-pinene crystals: insights from density functional theory	11
Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant	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
Investigation of molecular details of a bacterial cationic amino acid transporter (GkApcT) during arginine transportation using molecular dynamics simulation and umbrella sampling techniques	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
Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects	11
Ab-initio study of Al-doping on electron density and charge distribution in boron carbide clusters	11
Advances in machine learning methods in copper alloys: a review	11
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process	11
Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition	11
Mechanistic insights into facet-dependent CO adsorption and vibrational responses on anatase TiO2: periodic quantum-mechanical calculations	11
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
Theoretical investigation of solvent-polarity-dependent excited-state intramolecular proton transfer behavior for incorporated bulky –CF3 side semi-aliphatic polyimide	10
Thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles for technological applications: a molecular model	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
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
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers	10
Effects of sp3 bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations	10
Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects	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
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
A DFT-D2 study on adsorption of iodonitromethane on doped (B, N & Fe) and Fe-functionalized monovacancy graphene surfaces	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
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
Harnessing synergistic effects in GQD@Pt(II) nanocomposites for enhanced photovoltaic performance: a computational study	10
Theoretical study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrix	10
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations	10
Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties	10
The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2	10
An investigation of fucoidan as a potential inhibitor against DENV/NS3 proteases through molecular dynamics simulations and DFT studies	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
Anticorrosion performance assessment of silane-modified chitosan/epoxy primer coatings on mild steel in saline environment using computational simulation techniques	10
Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface	10
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films	10
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study	10
Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights	10
Strain regulation of the optoelectronic characteristics of arsenene/PtSeS heterostructure: promoting smart diagnosis	9
Predicting the detonation properties of energetic materials through phonons	9
The total energy from X-ray electron density?	9
Structural dynamics of LDL receptor interactions with E498A and R499G variants of PCSK9	9
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing	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
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal	9
Comparative DFT investigation of glutathione-mediated drug release from $${Au}_{13}$$, $$Ag_{13}$$, and $$Pt_{13}$$nanoclusters: implications for metal-selective anticancer drug delivery	9
Improved docking of peptides and small molecules in iMOLSDOCK	9
Computational screening of natural phenolic compounds as potential EGFR inhibitors against triple negative breast cancer	9
Noncovalent dyads of lanthanide nitride cluster fullerenes Ln3N@C80 and bisphthalocyanines LnPc2: Insights from DFT calculations	9
Atomic excited states and the related energy levels	9
Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations	9
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	9
Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers	9
Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation	9
Structural, mechanical and optical properties of pristine and oxygen-doped lithium-based compounds	9
A comprehensive first-principles analysis of the dynamical, structural, mechanical, electronic and thermodynamic properties of full-Heusler alloys X 2MgSi (X = Ru, Rh, Pd)	9
Study of the pericyclic [2π + 4π] nature of a set of cheletropic reactions: analysis of the electronic reaction mechanism through bond reactivity descriptors and the electronic bonding structure	9
Molecular dynamics simulations and COSMO-RS method for CO2 capture in imidazolium and pyrrolidinium-based room-temperature ionic liquids	9
Electronic and magnetic properties of 3 d transition-metal adsorbed monolayer MoSi2P4	9
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study	9
First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS	9
Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach	9
Thermal decomposition mechanism of melamine via ReaxFF molecular dynamics simulation	9
Mechanical properties and electronic structure of Cu-doped tin: a first-principle study	9
First-principles insights into lead-free K2AgRhX6 (X = F, Cl, Br, I) halide double perovskites as stable platforms for next-generation optoelectronic and energy conversion devices	9
Theoretical analysis of Curcuma longa polyphenols as eco-friendly corrosion inhibitors for copper in acidic medium	9
Phelligridin A as a promising antioxidant agent: a theoretical study using DFT	9
Application of density functional theory to study the electronic structure and magnetic behavior of clusters MnPS3 (M = Fe, Co, Ni; n = 0 ~ 3)	9
Theoretical study on the formation of Criegee intermediates from ozonolysis of CH≡CCH2OH	9