Journal of Molecular Modeling

(The median citation count of Journal of Molecular Modeling is 2. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-06-01 to 2024-06-01.)
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions134
Simple, reliable, and universal metrics of molecular planarity105
Generative chemistry: drug discovery with deep learning generative models65
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications64
Theoretical and experimental study of guar gum sulfation63
Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices52
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA50
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies43
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations39
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation38
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications37
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity35
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system35
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells35
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level35
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials33
Essential features for antioxidant capacity of ascorbic acid (vitamin C)33
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer32
Non-covalent interactions from a Quantum Chemical Topology perspective32
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells32
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study31
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone30
Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells30
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties30
Density functional theory studies of the antioxidants—a review29
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-227
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study27
Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective26
Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications26
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators25
Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study25
ADMETboost: a web server for accurate ADMET prediction25
Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study25
Prediction of injection molding parameters for symmetric spur gear25
Comment on “Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized”24
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations23
Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study22
Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?22
Screening cyclooxygenase-2 inhibitors from Allium sativum L. compounds: in silico approach21
Borophene−supported single transition metal atoms as potential oxygen evolution/reduction electrocatalysts: a density functional theory study21
Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell21
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 acceptors21
Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates21
Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach20
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study19
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans19
An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds19
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-219
On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation18
Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide18
Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation18
Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields17
Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs17
First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug17
Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation17
Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene17
DFT and molecular docking studies of self-assembly of sulfone analogues and graphene17
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations17
Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane17
Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations17
Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study17
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity17
Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy17
Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach16
Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters16
Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics16
Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran16
Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications15
In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study15
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-based organic solar 15
Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study15
Ag (111) surface for ambient electrolysis of nitrogen to ammonia15
Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate15
PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids15
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics15
DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction15
Photoinduced degradation of indigo carmine: insights from a computational investigation15
Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol14
Predicting bilayer B50, B52, B56, and B58: structural evolution in bilayer B48–B72 clusters14
Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment14
New QSPR model for prediction of corrosion inhibition using conceptual density functional theory13
Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups13
Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach13
Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study13
Amine-functionalized ionic liquids for CO2 capture13
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives13
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses13
CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study13
Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation13
Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines12
Identification of promising molecules against MurD ligase from Acinetobacter baumannii: insights from comparative protein modelling, virtual screening, molecular dynamics simulations and MM/PBSA analy12
In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP912
An adaptive design approach for defects distribution modeling in materials from first-principle calculations12
Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques12
A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al)12
Energy and momentum eigenspectrum of the Hulthén-screened cosine Kratzer potential using proper quantization rule and SUSYQM method12
Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis12
Rise of silicene and its applications in gas sensing12
The thermal decomposition process of Composition B by ReaxFF/lg force field12
Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach12
Polythiophene as a sensor model for chlorofluorocarbon, fluorine, and oxygen gas using DFT calculations12
Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach12
A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene12
Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel12
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 dynamics12
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory12
Thermodynamic stability, structural and electronic properties for the C20-nAln heterofullerenes (n = 1–5): a DFT study12
Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics12
Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein12
Radical scavenger competition of alizarin and curcumin: a mechanistic DFT study on antioxidant activity12
DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH12
Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study12
Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study11
Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet11
Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs11
Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach11
Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites11
Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study11
Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study11
Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective11
The adsorption of NO2, SO2, and O3 molecules on the Al-doped stanene nanotube: a DFT study11
DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects11
Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA)11
Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells11
Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study11
Molecular dynamics study of three amino acids as corrosion inhibitor for copper in hydrochloric acid solution11
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells11
Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study11
Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies11
Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study11
Phytochemicals from Ayurvedic plants as potential medicaments for ovarian cancer: an in silico analysis10
The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies10
High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction10
Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC10
Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer10
DFT study of common anions adsorption at graphene surface due to anion-π interaction10
Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin10
Analysis of natural compounds against the activity of SARS-CoV-2 NSP15 protein towards an effective treatment against COVID-19: a theoretical and computational biology approach10
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution10
Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation10
Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory10
Effects of interlayer spacing and oxidation degree of graphene oxide nanosheets on water permeation: a molecular dynamics study10
Plausible blockers of Spike RBD in SARS-CoV2—molecular design and underlying interaction dynamics from high-level structural descriptors10
Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?10
How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically?9
Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction9
Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)9
Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method9
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials9
Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine9
Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes9
Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes9
DFT study the water-gas shift reaction over Cu/α-MoC surface9
Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study9
Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications9
Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20)9
Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride9
Computational investigation for modeling the protein–protein interaction of TasA(28–261)–TapA(33–253): a decisive process in biofilm formation by Bacillus subtilis9
Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability9
First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS2 van der Waals heterostructures9
The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study9
A photocatalytic TiO2/graphene bilayer membrane design for water desalination: a molecular dynamic simulation9
Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations9
Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study9
Adsorption mechanism and competitive adsorption of As2O3 and NH3 molecules on CuO (111) surface: a DFT study9
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-199
How does nintedanib overcome cancer drug-resistant mutation of RET protein-tyrosine kinase: insights from molecular dynamics simulations9
Identification of new BACE1 inhibitors for treating Alzheimer’s disease9
Investigation of nanoparticle–polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation9
Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies9
N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook9
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis9
High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials8
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields8
Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes8
DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)8
Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations8
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal8
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative8
Study on the halogen bond and π-π stacking interaction between fluoro substituted iodobenzene and pyrazine8
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease8
A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure8
Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations8
Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells8
Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive8
Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study8
Overlap properties of chemical bonds in generic systems including unusual bonding situations8
Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge)8
Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study8
Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models8
Theoretical studies of novel high energy density materials based on oxadiazoles8
Destabilization of the Alzheimer’s amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study8
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies8
Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures8
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs8
B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes8
Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene8
Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT8
Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies8
Catalytic oxidation of CH4 into CH3OH using C24N24-supported single-atom catalyst8
DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surface8
Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications7
A compact review of progress and prospects of deep learning in drug discovery7
Indole alkaloids as potential candidates against COVID-19: an in silico study7
Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO7
Study of the molybdenum dichalcogenide crystals: recent developments and novelty of the P-MoS2 structure7
Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study7
Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study7
Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations7
External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex7
Understanding gilteritinib resistance to FLT3-F691L mutation through an integrated computational strategy7
Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations7
Bioactive components of different nasal spray solutions may defeat SARS-Cov2: repurposing and in silico studies7
In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CLpro of SARS-CoV-2 viral infection7
Prospecting the therapeutic edge of a novel compound (B12) over berberine in the selective targeting of Retinoid X Receptor in colon cancer7
Phase stability, brittle-ductile transition, and electronic structures of the TiAl alloying with Fe, Ru, Ge, and Sn: a first-principle investigation7
Fullerene-intercalated graphene nanocontainers for gas storage and sustained release7
Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies7
Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid7
Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors7
A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries7
Effects of Si/Al ratio on structure, modulus of elasticity, and density in N-A-S-H geopolymer: a molecular dynamics simulation based on novel macromolecular model7
Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation7
Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films7
Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation7
Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules7
A new active learning approach for adsorbate–substrate structural elucidation in silico7
Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study7
Identification of potent HDAC 2 inhibitors using E-pharmacophore modelling, structure-based virtual screening and molecular dynamic simulation7
Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study7
Mechanistic elucidation of the tandem Diels–Alder/(3 + 2) cycloadditions in the design and syntheses of heterosteroids7
Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications7
Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone7
Selective adsorption and dissociation of NO, NO2, and N2O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts7
Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug7
Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene7
Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug7
Radial distribution and hydrogen bonded network graphs of alcohol-aniline binary mixture7
Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agents7
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods7
Mechanical response of nanoporous nickel investigated using molecular dynamics simulations7
A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate7
The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI)7
Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide7
Quantum evaluation and therapeutic activity of (E)-N-(4-methoxyphenyl)-2-(4-(3-oxo-3-phenylprop-1-en-1-yl) phenoxy)acetamide and its modified derivatives against EGFR and VEGFR-2 in the treatment of t7
Narrow-energy gap conjugated polymers based on benzobisthiadiazole and thiadiazoloquinoxaline: DFT and TDDFT study7
Adenine based molecular junction as biosensor for detection of toxic phosgene gas7
Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid7
Theoretical study on charge distribution in cetylpyridinium cationic surfactant6
Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study6