Journal of Molecular Modeling

Article	Citations
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	101
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	85
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	75
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	67
Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering	66
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	64
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	61
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	56
Codoped germanene with 3p and 4p elements elements	55
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	53
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	51
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	51
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	50
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties	48
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	45
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	42
Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study	39
Machine learning-driven prediction of organic solar cell performance: a data-centric approach to molecular design	39
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study	38
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	35
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	33
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach	31
Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19	30
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective	30
Pressure effect on the atomic structure of amorphous silicon	30

First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	29
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulation	29
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes	28
Ab initio study of water anchored in graphene pristine and vacancy-type defects	27
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	27
Theoretical study of 2D cancer drug nanocarriers based on calcium chloride	27
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	26
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	26
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	26
DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2	25
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study	25
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	24
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies	24
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	24
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	23
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase	22
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	22
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	21
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	21
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer	21
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study	21
Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe	21
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	21
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	20
Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches	20
Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body	20
Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations	20
Atomic-scale theoretical investigation into the role of metal passivation layers in lowering Cu-Cu bonding temperature	20
Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis	19
Axial compression–induced post-buckling of nanotube films on copper nanopillars: a molecular dynamics study	19
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	19
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2	19
Grand canonical Monte Carlo simulation on the metal-doped zeolite for enhancing separation of organic sulfur	19
Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations	19
Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug	19
In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations	18
Novel push–pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs	18
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes	18
A comparison of CO oxidation on cleaned ZnO $$(10\overline{1 }0)$$ surface and defective ZnO $$(10\overline{1 }0)$$ surface using density functional theory studies	18
Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling	18
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)	18
In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome	18
Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +	18
Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model	18
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters	18
Electronic, optical, and mechanical properties of novel h-C$$_{10}$$N$$_3$$ and h-C$$_9$$N$$_4$$ carbon nitride monolayers from first principles	17
Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation	17
DFT study of electronic and optical properties of pentacene derivatives	17
Machine-learned density functional based quantum chemical computations for ethane: performance of DeepMind 21 on potential energy surface and molecular properties	17
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog	17

Effect of shear strain on the electronic and optical properties of Al-doped stanane	17
Influence of wetted micro/nano-structures on bubble nucleation in flow boiling: a molecular dynamics study	17
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force	17
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies	17
A compact review of progress and prospects of deep learning in drug discovery	17
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution	17
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
Density functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100)	16
The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study	16
Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach	16
Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions	16
The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)	16
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions	16
Charge transfer interaction revisited by a Fermi-Dirac derived approach	16
Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach	16
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties	16
Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model	16
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure	15
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	15
Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations	15
Ab-initio study of the electronic structure of LaF including spin–orbit coupling	15
Computational investigation of electrocatalytic ammonia synthesis on Mo-doped C24N24 fullerene	15
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties	15
Feasibility of the inhibitor development for SARS-CoV-2: a systematic approach for drug design	15
Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study	15
Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation	15
Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents	15
ADMETboost: a web server for accurate ADMET prediction	15
Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study	15
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular $$\text {I}_{2}^{-}$$ anion including breit interactions	15
First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions	15
Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation	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
A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study	14
Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies	14
Comparative quantum chemical analysis of dexamethasone and hydrocortisone: electronic structure, and reactivity indices using DFT	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
Chaos and resonances in the classical scattering of a positron by a model diatomic molecule	14
Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST	14
Biotransformation of 1-nitro-2-phenylethane $$\longrightarrow $$ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis	14
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	13
Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study	13
A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure	13
Molecular dynamics study on the thermal properties of DGEBA/DETA/Ag/SWCNT-Ag composite materials	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
MEAM potential–based MD simulations of melting transition on Ni surfaces	13
Effect of alkyl glucoside concentration on functional group structure and adsorption characteristics of anthracite	13
Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions	13
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate	13
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans	13
The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications	13
Correction to: Charge ordering in the metal–insulator transition of V-doped CrO2 in the rutile structure	13
Computational evaluation of transport parameters and logic circuit designing of L-Lysine amino acid stringed to Au, Ag, Cu, Pt, and Pd electrodes	13
FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors	13
Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation	13
New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study	13
Ab initio study of hydrated cesium iodide dimer (CsI)2−/0(H2O)0–6 and the cation size effect on (MI)2−/0(H2O)0–6 (M = Li, Na, K, Cs)	13
Theoretical analysis of photosensitization of DNA by thionine	12
Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets	12
Theoretical study on BTF-based cocrystals: effect of external electric field	12
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	12
Investigation of oxygen influence to the optical properties of tirapazamine	12
Towards improving the characteristics of high-energy pyrazines and their N-oxides	12
Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys	12
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs	12
The influence of external electric field on the structure of pentazole ionic salt	12
DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether	12
Design and theoretical investigation of diphenylsulfone-based blue-emitting TADF materials for advanced OLED applications	12
Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds	12
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way	12
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators	12
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity	12
Molecular dynamics work on thermal conductivity of SiGe nanotubes	12
Density functional theory investigation to surface modification of boron nitride nanotubes	12
Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol	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
Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms	11
Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis	11
Möbius carbon nanobelts interacting with heavy metal nanoclusters	11

Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics	11
Advances in machine learning methods in copper alloys: a review	11
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study	11
Computation of 1H NMR chemical shifts: structural assessment of energetic materials	11
Performance analysis of un-doped and doped titania (TiO$$_2$$) as an electron transport layer (ETL) for perovskite solar cells	11
Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant	11
Density functional theory studies on C20 with substitutional TinNn impurities	11
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach	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
Mutational analysis of catalytic site domain of CCHFV L RNA segment	11
Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials	11
The effects of mutation on the drug binding affinity of Neuraminidase: case study of Capsaicin using steered molecular dynamics simulation	11
Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach	11
Surface interactions and radical generation in TCD decomposition: a DFT approach	11
DFT study on Pt-decorated (9,0) single-walled carbon nanotubes: hydrogen adsorption and sensing	11
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	10
Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters	10
Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene	10
Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface	10
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors	10
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative	10
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects	10
Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation	10
Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF	10
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study	10
Mechanism of wetting by anionic surfactants with different polar groups on hydrophilic and hydrophobic nano-silica	10
Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition	10
Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region	10
Quantum-topological simulation of Berry phase-induced fentanyl-μ-opioid receptor dissociation via terahertz vortex fields	10
Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys	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
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)	10
Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects	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	9
Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface	9
Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents	9
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory	9
In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN)	9
Quantum mechanics of particles constrained to spiral curves with application to polyene chains	9
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process	9
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	9
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	9
Adsorption attributes of β-phosphoborophane nanosheets towards some vapors emitted from cosmetics—a first-principles study	9
Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED	9
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers	9
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,	9
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing	9
Effects of sp3 bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations	9
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	9
Mechanical properties and electronic structure of Cu-doped tin: a first-principle study	9
Harnessing synergistic effects in GQD@Pt(II) nanocomposites for enhanced photovoltaic performance: a computational study	9
Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations	9
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)]	9
Theoretical investigation of solvent-polarity-dependent excited-state intramolecular proton transfer behavior for incorporated bulky –CF3 side semi-aliphatic polyimide	9
Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation	9
Theoretical study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrix	9
Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters	9
Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations	9
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	9
Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers	9
New considerations on the first steps for the conversion of chloromethane to olefins from a DFT perspective	9
Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO	9
Exploring wide gap semiconductor characteristics in $$\alpha $$-pinene crystals: insights from density functional theory	9
Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134	9
Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation	9
Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for $$^{39}K_{2}\left( a^{3}\sum _{u}^{+}\right) $$	9
Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties	9
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films	9
Thermal decomposition mechanism of melamine via ReaxFF molecular dynamics simulation	9
Corrosion inhibition of aluminum alloy in HCl by SDS: experimental, SEM/AFM imaging, and computational insights (DFT and MD simulations)	8
Fluorinated graphene nanomaterial causes potential mechanical perturbations to a biomembrane	8
The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations	8
Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions	8
Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates—a DFT approach of DPPH test	8
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	8
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study	8
Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach	8
Improved docking of peptides and small molecules in iMOLSDOCK	8
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	8
Structural and dynamical insights revealed the anti-glioblastoma potential of withanolides from Withania coagulans against vascular endothelial growth factor receptor (VEGFR)	8
Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview	8
Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation	8
Computational prediction of nucleobase-derived organic compounds as high-efficiency corrosion inhibitors on Fe, Cu, Al, Sn: a DFT	8
Noncovalent dyads of lanthanide nitride cluster fullerenes Ln3N@C80 and bisphthalocyanines LnPc2: Insights from DFT calculations	8
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia	8
Application of density functional theory to study the electronic structure and magnetic behavior of clusters MnPS3 (M = Fe, Co, Ni; n = 0 ~ 3)	8
Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728	8
Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory	8
Strain regulation of the optoelectronic characteristics of arsenene/PtSeS heterostructure: promoting smart diagnosis	8
Levobunolol-imprinted polymer: a theoretical study	8
Molecular dynamics simulations and COSMO-RS method for CO2 capture in imidazolium and pyrrolidinium-based room-temperature ionic liquids	8
First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst	8
Methyl formate synthesis via S$$\mathrm {_N}$$Acyl esterification on interstellar ice mantles	8
Prediction of enzyme inhibition (IC50) using a combination of protein–ligand docking and semiempirical quantum mechanics	8
EnCPdock: a web-interface for direct conjoint comparative analyses of complementarity and binding energetics in inter-protein associations	8