Journal of Molecular Modeling

Article	Citations
Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation	189
Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene	74
Molecular insights of anti-diabetic compounds and its hyaluronic acid conjugates against aldose reductase enzyme through molecular modeling and simulations study—a novel treatment option for inflammat	68
The Conversation on Non-Covalent Interactions: an introduction	55
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	49
Computed libraries of avobenzone derivatives with sulfur groups as enhanced UVA filters	48
Monomer, cyclic dimer of dimethyl sulfoxide, and dimethyl sulfoxide-water hydrogen bonded complexes: FTIR studies and quantum chemical calculations	47
In silico pentapeptide design for the inhibition between S100 calcium-binding A9 (S100A9) proteins	47
Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration	46
Discovery of iron-oxo-catalyzed oxidation of fluorophenyl systems to carbonyls or epoxides: reactive intermediates determined mechanism	45
The adsorption behavior at the air/water interface of saturated cardanol nonionic surfactants through molecular dynamic simulations	44
Plastic deformation mechanisms of ZnS and ZnTe under nanoindentation: molecular dynamics simulations	43
Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study	41
DFT-calculations and RDG analysis (topology) of complexes between glutathione and nucleic bases of pyrymidine series	41
Molecular dynamics simulation of the scratching process of GaAs with different crystal orientations	40
Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study	40
Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies	39
Ab initio exploration of A2AlAgCl6 (A = Rb, Cs): unveiling potentials for UV optoelectronic applications	37
Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass	37
Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview	36
Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding	36
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	34
Xanthatin and 8-epi-xanthatin as new potential colchicine binding site inhibitors: a computational study	31
Molecular recognition of SARS-CoV-2 spike protein with three essential partners: exploring possible immune escape mechanisms of viral mutants	30
In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer’s disease	30

A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor	29
Quadripartite bond length rule applied to two prototypical aromatic and antiaromatic molecules	29
Insight into the addition reactions of stannylenoid H2SnLiF with ethylene	29
The co-adsorption of sulfate and metal ions on Al-doped graphene: a first principles study	28
Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations	28
GaMD simulations as an alternative in the TFE-water mixture description	27
DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treat	27
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	27
Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation	26
Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O2•)HPhOH)	25
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	24
Molecular dynamics study of the mechanical properties of hydrated calcium silicate enhanced by functionalized carbon nanotubes	24
Theoretical investigation of anion perfluorocubane	22
Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs	22
A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin	21
Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods	20
Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB study	19
Temperature dependence of the near infrared absorption spectrum of single-wall carbon nanotubes dispersed by sodium dodecyl sulfate in aqueous solution: experiments and molecular dynamics study	19
First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst	19
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective	19
Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2	18
A mechanistic study on conversion of carbon dioxide into formic acid promoted by 1-ethyl-2, 3-dimethyl-imidazolium nitrite	18
Towards a complete description of the reaction mechanisms between nitrenium ions and water	18
Theoretical, structural, and electronic analyses of pyridin-based dyes for dye-sensitized solar cells applications	18
Theoretical insights into enantioselective [2 + 1] cyclopropanation reactions of diazo compounds with electron-deficient olefins	18
Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals	18
Insight into the interaction between amino acids and SO2: Detailed bonding modes	18
First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH4)2(DNAT)]	17
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	17
Adsorption grand potential of OH on metal oxide surfaces	17
Ursolic acid interaction with transcription factors BRAF, V600E, and V600K: a computational approach towards new potential melanoma treatments	17
A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal	17
Theoretical modeling of electronic absorption spectra of ionized species of β-diketones	16
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	16
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle	16
Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties	16
Behavior and mechanism of element dissolution from albite by mannose: experimental and theorical study	16
Elementary reactions for glycine production in hot and dense interstellar media from $$\text {CH}_{3}\text {COOH}$$, HCOOH, and $$\text {NH}_{2}\text {CH}$$	16
Capture of acidic gas molecules in metallic nanopillar array surfaces	16
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study	16
Formulation design and performance study of titanium hydride high-power emulsion explosive based on zero oxygen balance	16
Prediction of ADN/ANF cocrystal and its theoretical properties	16
Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals	16
Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes	16
Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes	16
Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study	15
Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculation	15
Graphene-based SiC Van der Waals heterostructures: nonequilibrium molecular dynamics simulation study	15
Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications	15
Fluorinated graphene nanomaterial causes potential mechanical perturbations to a biomembrane	15

DFT study on the synthesis of trifluoroacetophenone from palladium complex LnPd(Ph)CF3 (Ln = Xantphos or DtBPF) and CO	15
Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles	15
Noncovalent interactions between benzochalcogenadiazoles and nitrogen bases	14
Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells	14
Electronic structure and optical properties of B-, N-, and BN-doped black phosphorene using the first-principles	14
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	14
Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics view	14
In silico studies of the human IAPP in the presence of osmolytes	14
First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene	14
Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study	14
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes	14
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	14
Efficient model photosensitizers based on metallocenyl complexes with thiophene-N = N-pyrimidine as π-conjugated bridge and cyanoacrylate as an anchoring group: a density functional theory study	14
Computational investigation by ab initio methods of the spectroscopic characteristics of hafnium monosulfide	14
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	14
Theoretical study on the optical properties of an ESIPT-based fluorescent probe for phosgene	14
Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory	14
Reactions of Ru(III)-drugs KP1019 and KP418 with guanine, 2′-deoxyguanosine and guanosine: a DFT study	13
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	13
Kinetic and thermodynamic investigations on the HF elimination reactions from neutral and ionized CF3CH2F	13
Investigation of fused remote N-heterocyclic silylenes (frNHSis), at DFT	13
Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds	13
Protein secondary structure assignment using residual networks	13
Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level	13
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties	13
Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer	13
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	13
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	13
Structure and dynamics of 5-lipoxygenase and its complexes — a molecular dynamics simulation study	13
Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory	13
Theoretical investigations on mechanisms and kinetics of methylketene with O(3P) reaction in the atmosphere	12
Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer	12
Application of borophene as catechol sensor: a computational study	12
The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study	12
-Comparison of σ/ π-hole aerogen-bonding interactions based on C2H4···NgOX2 (Ng = Kr, Xe; X = F, Cl, Br) complexes	12
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects	12
Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study	12
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study	12
Toxicity of persistent organic pollutants: a theoretical study	12
Coarse grained MD simulation of bulk and interfacial behavior of mixture of CTAB/SDS surfactants	12
Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol	12
Carbon dioxide solubility in choline chloride-based deep eutectic solvents under diverse conditions	12
Calculating transmembrane voltage on the electric pulse-affected cancerous cell membrane: using molecular dynamics and finite element simulations	11
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	11
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	11
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	11
Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions	11
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	11
Ab initio study of water anchored in graphene pristine and vacancy-type defects	11
Structural, electronic, and optical properties of three types Ca3N2 from first-principles study	11
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	11
Structural, electronic and thermoelectric properties of monolayer TiSe2	11
Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrodinger equation for combined potentials via NUFA method	11
Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment	11
Theoretical insight into the promotion effect of potassium additive on the water-gas shift reaction over low-coordinated Au catalysts	11
Peroxidase-like oxidative activity of cobalt-based 1D coordination polymer; experimental and theoretical investigations	11
Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory	11
Electronic structure and photophysical properties of some promising organic molecules for organic solar cells	11
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	10
Levobunolol-imprinted polymer: a theoretical study	10
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies	10
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis	10
Molecular dynamics investigation of the thermal behaviors of magnesium oxide ceramics at different pressures and temperatures	10
Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study	10
Codoped germanene with 3p and 4p elements elements	10
Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest	10
Design, synthesis, and comparative study of optoelectronic properties of arylated triazine-based sulfanilamide derivatives through Suzuki–Miyaura cross-coupling reactions	10
Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds	10
Phographene as a new carbon allotrope for adsorption and detection of SO2, AsH3, NO2, CF3H, and CO2 air pollutant gaseous species	10
An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach	10
Uncovering the interactions between PME and PMEI at the gene and protein levels: Implications for the design of specific PMEI	10
The chemical recognition of hydrogen fluoride via B24N24 nanocage: quantum chemical approach	10
Symmetrical end‐capped molecular engineering of star‐shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells	10
Computational insights into the structure and decomposition behaviors of 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide under high pressure up to 10 GPa	10
Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study	10
Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance	10
Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies	10
Computational insight into the formation of cation-π/cation-lone pair complexes between 3d-metal (II) ions and furan	9
DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2	9
DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene	9

Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	9
Advances in the modelling and simulation of high-energy density materials	9
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	9
S288T mutation altering MmpL3 periplasmic domain channel and H-bond network: a novel dual drug resistance mechanism	9
Molecular structure characteristic of coals of different rank	9
Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene	9
Correction to: Formation of phosphorus monoxide through the P(4S) + O2(3Σ−) → O(3P) + PO(2Π) reaction	9
Retraction Note: The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study	9
Compositional transferability of deep learning potentials: a case study for LiCl–KCl melt	9
Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene	9
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	9
Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations	9
Solvent influence on the optical absorption, frontier molecular orbitals, and electronic structure of 1-bromo adamantane	9
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	9
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	9
Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study	9
Predicting immune response targets in orthoflaviviruses through sequence homology and computational analysis	9
Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA)	9
Adsorption of thiotepa anticancer drugs on the C3N nanotube as promising nanocarriers for drug delivery	9
Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study	8
Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel	8
Adsorption performance of modified graphene toward Ti: a first-principles investigation	8
Study of the conformation and hydrogen bonds of the p-tetrasulfonatothiacalix[4]arene pentasodium salt by vibrational spectroscopy and DFT	8
DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine	8
Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations	8
Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating	8
Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study	8
3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors	8
First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate	8
Theoretical study of cis–trans isomer of 2-hydroxy-5-methyl-2ʹ-nitroazobenzene: DFT insight	8
Theoretical studies of Zn2+ complexes with alkyl xanthate ligands: a thermochemical, electronic energy decomposition, and natural bond orbital analysis	8
Atomic insights of structural, electronic properties of B, N, P, S, Si-doped fullerenes and lithium ion migration with DFT-D method	8
Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules	8
On the prediction by density functional theory of entropies in solution within implicit solvation models	8
An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides	8
A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents	8
Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics	8
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations	8
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system	8
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	8
DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)	8
Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics	8
The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction	8
Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach	8
Molecular dynamics study of the microstamping of TiAl6V4 alloy	8
Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?	8
Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations	8
Correlated conformational dynamics of the human GluN1-GluN2A type N-methyl-D-aspartate (NMDA) receptor	8
Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes—a DFT study	8
Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT stu	8
Morphology prediction of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) crystal in dimethyl sulfoxide (DMSO) solvent with different models using molecular dynamics simulation	8
The influence of single carbon atom impurity on the electronic transport of (6, 3) two side-closed single-walled boron nitride nanotubes	8
The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction	8
Structural and dynamical insights revealed the anti-glioblastoma potential of withanolides from Withania coagulans against vascular endothelial growth factor receptor (VEGFR)	8
A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metals	8
High-pressure phase transitions of series of catenated nitrogen energetic crystals Nx (x = 4, 8, 10): A comparative DFT-D study	8
Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine	8
A DFT analysis of the antioxidant capacity of scopolin and scopoletin	8
Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study	8
Multi-dimensional structural footprint identification for the design of potential scaffolds targeting METTL3 in cancer treatment from natural compounds	7
Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach	7
Chemical bonding and electronic properties along Group 13 metal oxides	7
A molecular dynamics study on the diffusion and imprint ability of spectinomycin under different sizes of aniline oligomers	7
Prediction of endohedral borafullerenes X@B32C36 (X = CH4, BH4−, H2O, and NH3) with a B32C36 shell isovalent with C60	7
Virtual screening and molecular dynamic study of potential new binders to mTOR	7
Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches	7
Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering	7
Structural stability, elasticity, thermodynamics, and electronic structures of L12-type Ni3X (X = Al, Ti, V, Nb) phases under external pressure condition	7
The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations	7
Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study	7
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer	7
Theoretical study on charge distribution in cetylpyridinium cationic surfactant	7
Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations	7
Interaction of CO, CO2, CSO, H2O, N2O, NO, NO2, O2, ONH, and SO2 gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3–9)	7
Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation	7
Regulation of external electric field on the high-energy polynitrogen compound 1,5-diaminotetrazole-4 N-oxide	7
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	7
Mechanistic insight into the tautomerization of histidine initiated by water-catalyzed N–H and C–H cleavages	7
Virtual screening and repurposing of approved drugs targeting homoserine dehydrogenase from Paracoccidioides brasiliensis	7
Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites	7
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	7
First-principles calculations of Mg2FeH6 under high pressures and hydrogen storage properties	7
Pd2 and CoPd dimers/N-doped graphene sensors with enhanced sensitivity for CO detection: A first-principles study	7
Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study	7
Nanoscale friction behavior and deformation during copper chemical mechanical polishing process	7
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	7
ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants	7
Design of graphene and nanotubes from aromatic compounds: a theoretical study	7
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses	7
Investigation of G4(MP2)-XK theory for antimony compounds’ thermochemistry	7
Computational insights into the differentiated binding affinities of Myc, Max, and Omomyc dimers to the E-boxes of DNA	7
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group	7
A new insight on the NO–CO reaction at the electronic level: homogeneous, E-R, and L–H mechanisms	7
Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe	7
Molecular docking studies of natural immunomodulators indicate their interactions with the CD40L of CD40/CD40L pathway and CSF1R kinase domain of microglia	7