Journal of Molecular Modeling

Article	Citations
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	98
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	74
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	65
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	60
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study	60
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	54
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	53
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	51
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	50
Codoped germanene with 3p and 4p elements elements	50
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	48
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	47
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	43
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	42
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study	38
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	38
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	37
Machine learning-driven prediction of organic solar cell performance: a data-centric approach to molecular design	36
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	35
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	32
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group	30
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	30
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	29

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	28
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach	28
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	28
Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe	27
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	26
Pressure effect on the atomic structure of amorphous silicon	26
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective	26
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	25
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	25
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes	25
DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2	24
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulation	24
Ab initio study of water anchored in graphene pristine and vacancy-type defects	23
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies	22
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties	22
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	22
Theoretical study of 2D cancer drug nanocarriers based on calcium chloride	22
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer	22
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	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
Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations	20
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
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase	20
Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body	20
Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study	20
Density functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100)	20
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution	19
Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches	19
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions	19
Grand canonical Monte Carlo simulation on the metal-doped zeolite for enhancing separation of organic sulfur	19
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties	19
Atomic-scale theoretical investigation into the role of metal passivation layers in lowering Cu-Cu bonding temperature	19
Axial compression–induced post-buckling of nanotube films on copper nanopillars: a molecular dynamics study	19
Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations	18
Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis	18
Novel push–pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs	18
Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug	18
Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach	18
In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations	18
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
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2	18
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	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)	17
Charge transfer interaction revisited by a Fermi-Dirac derived approach	17
In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome	17
Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model	17
Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model	17
Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions	17
A compact review of progress and prospects of deep learning in drug discovery	17

In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure	17
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	17
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes	17
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters	17
Effect of shear strain on the electronic and optical properties of Al-doped stanane	16
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog	16
Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach	16
ADMETboost: a web server for accurate ADMET prediction	16
Machine-learned density functional based quantum chemical computations for ethane: performance of DeepMind 21 on potential energy surface and molecular properties	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
Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes	16
Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation	16
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force	16
Influence of wetted micro/nano-structures on bubble nucleation in flow boiling: a molecular dynamics study	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
DFT study of electronic and optical properties of pentacene derivatives	16
The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study	15
Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents	15
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular $$\text {I}_{2}^{-}$$ anion including breit interactions	15
Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study	15
Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study	15
Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +	15
Computational investigation of electrocatalytic ammonia synthesis on Mo-doped C24N24 fullerene	15
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	15
Towards improving the characteristics of high-energy pyrazines and their N-oxides	15
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies	15
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties	15
Ab-initio study of the electronic structure of LaF including spin–orbit coupling	15
Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation	15
Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations	15
Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies	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
A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study	14
Design and theoretical investigation of diphenylsulfone-based blue-emitting TADF materials for advanced OLED applications	14
Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation	14
Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies	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
Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol	14
First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions	14
Chaos and resonances in the classical scattering of a positron by a model diatomic molecule	14
Correction to: Charge ordering in the metal–insulator transition of V-doped CrO2 in the rutile structure	14
Molecular dynamics study on the thermal properties of DGEBA/DETA/Ag/SWCNT-Ag composite materials	13
Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions	13
The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms	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
Investigation of oxygen influence to the optical properties of tirapazamine	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
Effect of alkyl glucoside concentration on functional group structure and adsorption characteristics of anthracite	13
Molecular dynamics work on thermal conductivity of SiGe nanotubes	13
New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study	13
MEAM potential–based MD simulations of melting transition on Ni surfaces	13
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate	13
The influence of external electric field on the structure of pentazole ionic salt	13
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators	13
FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors	13
Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets	12
Density functional theory investigation to surface modification of boron nitride nanotubes	12
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs	12
A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure	12
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)	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
Theoretical analysis of photosensitization of DNA by thionine	12
DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether	12
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity	12
Comparative quantum chemical analysis of dexamethasone and hydrocortisone: electronic structure, and reactivity indices using DFT	12
Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation	12
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans	12
Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds	12
Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach	12
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way	12
The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications	12
Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST	12
Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene	12
Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys	12
Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region	12
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	12
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
Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics	11

Performance analysis of un-doped and doped titania (TiO$$_2$$) as an electron transport layer (ETL) for perovskite solar cells	11
Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms	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
The effects of mutation on the drug binding affinity of Neuraminidase: case study of Capsaicin using steered molecular dynamics simulation	11
Möbius carbon nanobelts interacting with heavy metal nanoclusters	11
Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials	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	11
Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition	11
Density functional theory studies on C20 with substitutional TinNn impurities	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
Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis	11
Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation	11
Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects	11
Mutational analysis of catalytic site domain of CCHFV L RNA segment	11
Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF	11
DFT study on Pt-decorated (9,0) single-walled carbon nanotubes: hydrogen adsorption and sensing	10
Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant	10
Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters	10
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study	10
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process	10
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2− clusters	10
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors	10
Mechanism of wetting by anionic surfactants with different polar groups on hydrophilic and hydrophobic nano-silica	10
Surface interactions and radical generation in TCD decomposition: a DFT approach	10
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study	10
Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134	10
Advances in machine learning methods in copper alloys: a review	10
Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations	10
Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface	10
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects	10
Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO	10
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach	10
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative	10
Harnessing synergistic effects in GQD@Pt(II) nanocomposites for enhanced photovoltaic performance: a computational study	9
In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN)	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
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
Structural dynamics of LDL receptor interactions with E498A and R499G variants of PCSK9	9
Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED	9
Theoretical investigation of solvent-polarity-dependent excited-state intramolecular proton transfer behavior for incorporated bulky –CF3 side semi-aliphatic polyimide	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
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory	9
Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation	9
New considerations on the first steps for the conversion of chloromethane to olefins from a DFT perspective	9
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations	9
Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights	9
Quantum mechanics of particles constrained to spiral curves with application to polyene chains	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
Thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles for technological applications: a molecular model	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
Effects of sp3 bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations	9
Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers	9
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study	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
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 $$n= 4-9$$)	9
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing	9
Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation	9
Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations	9
Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects	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
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal	9
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films	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
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers	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
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
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
Exploring wide gap semiconductor characteristics in $$\alpha $$-pinene crystals: insights from density functional theory	9
Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory	8
First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst	8
Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview	8
Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions	8
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia	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
Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation	8
Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728	8
Fluorinated graphene nanomaterial causes potential mechanical perturbations to a biomembrane	8
Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol	8
Electronic structure and photophysical properties of some promising organic molecules for organic solar cells	8
Levobunolol-imprinted polymer: a theoretical study	8
A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite	8
In silico peptide-based therapeutics against human colorectal cancer by the activation of TLR5 signaling pathways	8
Strain regulation of the optoelectronic characteristics of arsenene/PtSeS heterostructure: promoting smart diagnosis	8
The structural, stability, electronic, optical and thermodynamic properties of MoX2 (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first-principle study	8
Structural and dynamical insights revealed the anti-glioblastoma potential of withanolides from Withania coagulans against vascular endothelial growth factor receptor (VEGFR)	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
ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants	8
Methyl formate synthesis via S$$\mathrm {_N}$$Acyl esterification on interstellar ice mantles	8
Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates—a DFT approach of DPPH test	8
Corrosion inhibition of aluminum alloy in HCl by SDS: experimental, SEM/AFM imaging, and computational insights (DFT and MD simulations)	8
Theoretical modeling of electronic absorption spectra of ionized species of β-diketones	8