Journal of Molecular Modeling

Article	Citations
Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer	91
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	72
Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering	64
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes	59
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study	59
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	55
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	51
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	50
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	50
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	50
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	49
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	48
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	46
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	45
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	44
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	42
Codoped germanene with 3p and 4p elements elements	41
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	39
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	36
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group	35
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	35
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	35
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	33
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	32
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	30

First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies	29
Ab initio study of water anchored in graphene pristine and vacancy-type defects	28
Theoretical study of 2D cancer drug nanocarriers based on calcium chloride	27
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase	27
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	25
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties	24
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective	24
DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2	24
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	24
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	23
Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe	23
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	22
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach	22
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study	22
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	21
Pressure effect on the atomic structure of amorphous silicon	21
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer	21
Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body	20
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	20
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	20
Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations	20
Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene	20
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	20
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force	19
The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)	19
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution	19
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure	19
In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations	19
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties	19
Novel push–pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs	19
Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach	18
Atomic-scale theoretical investigation into the role of metal passivation layers in lowering Cu-Cu bonding temperature	18
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes	18
Grand canonical Monte Carlo simulation on the metal-doped zeolite for enhancing separation of organic sulfur	18
Influence of wetted micro/nano-structures on bubble nucleation in flow boiling: a molecular dynamics study	18
Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation	18
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog	17
Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug	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
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	17
Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling	17
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
Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model	17
Density functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100)	17
Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes	17
Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches	17
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions	16
Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model	16
Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach	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

Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +	16
In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome	16
Molecular engineering on D-π-A organic dyes with flavone-based different acceptors for highly efficient dye-sensitized solar cells using experimental and computational study	16
Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions	16
A compact review of progress and prospects of deep learning in drug discovery	16
DFT study of electronic and optical properties of pentacene derivatives	15
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters	15
Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis	15
The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study	15
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2	15
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies	15
Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach	15
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties	15
Axial compression–induced post-buckling of nanotube films on copper nanopillars: a molecular dynamics study	15
ADMETboost: a web server for accurate ADMET prediction	15
Charge transfer interaction revisited by a Fermi-Dirac derived approach	15
Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations	15
The influence of external electric field on the structure of pentazole ionic salt	15
Effect of shear strain on the electronic and optical properties of Al-doped stanane	15
Biotransformation of 1-nitro-2-phenylethane $$\longrightarrow $$ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis	14
A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study	14
Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study	14
Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies	14
In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease	14
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)	14
Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents	14
Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study	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
DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether	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
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular $$\text {I}_{2}^{-}$$ anion including breit interactions	14
Towards improving the characteristics of high-energy pyrazines and their N-oxides	14
Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation	14
Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations	14
Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol	14
Theoretical study on BTF-based cocrystals: effect of external electric field	14
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
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
Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein	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
The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications	13
Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study	13
Computational investigation of electrocatalytic ammonia synthesis on Mo-doped C24N24 fullerene	13
New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study	13
Molecular dynamics work on thermal conductivity of SiGe nanotubes	13
Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets	13
Investigation of oxygen influence to the optical properties of tirapazamine	13
Density functional theory investigation to surface modification of boron nitride nanotubes	13
The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms	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
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate	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	12
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators	12
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way	12
Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST	12
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity	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
A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure	12
MEAM potential–based MD simulations of melting transition on Ni surfaces	12
Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation	12
Möbius carbon nanobelts interacting with heavy metal nanoclusters	12
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs	12
First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions	12
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans	12
Ab-initio study of the electronic structure of LaF including spin–orbit coupling	12
Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics	12
Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach	11
Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds	11
Density functional theory studies on C20 with substitutional TinNn impurities	11
Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis	11
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study	11
Theoretical analysis of photosensitization of DNA by thionine	11
Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene	11
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2− clusters	11
Performance analysis of un-doped and doped titania (TiO$$_2$$) as an electron transport layer (ETL) for perovskite solar cells	11
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach	11

Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys	11
Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation	11
Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys	11
Quantum chemical “Aufbau” principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable “chemion picture” of Euler-Hückel-type	11
Effect of alloy elements on iridium shear modulus by Ab initio analysis	11
Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region	11
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects	10
Advances in machine learning methods in copper alloys: a review	10
Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects	10
Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF	10
Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface	10
Intramolecular amination via acid-catalyzed rearrangement of azides: a potent alternative to intermolecular direct electrophilic route	10
The effects of mutation on the drug binding affinity of Neuraminidase: case study of Capsaicin using steered molecular dynamics simulation	10
Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO	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
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease	10
Computation of 1H NMR chemical shifts: structural assessment of energetic materials	10
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
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative	10
Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant	10
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors	10
Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms	10
Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134	10
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study	10
Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters	10
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process	10
Investigation of stable solid diazonium salt by molecular structure, Hirshfeld surface analysis, optical and electrochemical studies, and applications	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
Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials	10
Mechanism of wetting by anionic surfactants with different polar groups on hydrophilic and hydrophobic nano-silica	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
Mutational analysis of catalytic site domain of CCHFV L RNA segment	10
Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition	10
Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers	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 the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation	9
Thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles for technological applications: a molecular model	9
Exploring wide gap semiconductor characteristics in $$\alpha $$-pinene crystals: insights from density functional theory	9
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing	9
Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations	9
Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights	9
In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN)	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
Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents	9
Theoretical study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrix	9
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films	9
Quantum mechanics of particles constrained to spiral curves with application to polyene chains	9
The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2	9
Harnessing synergistic effects in GQD@Pt(II) nanocomposites for enhanced photovoltaic performance: a computational study	9
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory	9
Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects	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
Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface	9
Study on the mechanism of PAMAM(DETA as the core) against silica scale	9
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal	9
Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations	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
Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation	9
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study	9
Cancer regulator EGFR-ErbB4 heterodimer is stabilized through glycans at the dimeric interface	8
Prediction of enzyme inhibition (IC50) using a combination of protein–ligand docking and semiempirical quantum mechanics	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
Improved docking of peptides and small molecules in iMOLSDOCK	8
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study	8
Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED	8
Atomic excited states and the related energy levels	8
Anticorrosion performance assessment of silane-modified chitosan/epoxy primer coatings on mild steel in saline environment using computational simulation techniques	8
Adsorption attributes of β-phosphoborophane nanosheets towards some vapors emitted from cosmetics—a first-principles study	8
Theoretical investigation of solvent-polarity-dependent excited-state intramolecular proton transfer behavior for incorporated bulky –CF3 side semi-aliphatic polyimide	8
Methyl formate synthesis via S$$\mathrm {_N}$$Acyl esterification on interstellar ice mantles	8
Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts	8
Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728	8
Noncovalent dyads of lanthanide nitride cluster fullerenes Ln3N@C80 and bisphthalocyanines LnPc2: Insights from DFT calculations	8
Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach	8
Reaction force constant as a descriptor of the principle of non-perfect synchronization	8
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	8
First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS	8
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	8
Corrosion inhibition of aluminum alloy in HCl by SDS: experimental, SEM/AFM imaging, and computational insights (DFT and MD simulations)	8
Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation	8
Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties	8
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations	8
Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters	8
Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks	8
Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates—a DFT approach of DPPH test	8
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia	8
Nanoresonator vibrational behaviour analysis of single- and double-layer graphene with atomic vacancy and pinhole defects	8
EnCPdock: a web-interface for direct conjoint comparative analyses of complementarity and binding energetics in inter-protein associations	8
Thermal decomposition mechanism of melamine via ReaxFF molecular dynamics simulation	8
A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite	8
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	8
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 $$n= 4-9$$)	8
Structural dynamics of LDL receptor interactions with E498A and R499G variants of PCSK9	8
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,	8
The total energy from X-ray electron density?	8