Journal of Molecular Modeling

Article	Citations
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions	127
Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells	96
Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses	94
Simple, reliable, and universal metrics of molecular planarity	94
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications	61
Theoretical and experimental study of guar gum sulfation	60
Generative chemistry: drug discovery with deep learning generative models	59
Mechanism of antioxidant properties of quercetin and quercetin-DNA complex	54
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA	50
Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices	48
Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?	46
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies	41
On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption	39
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation	38
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations	35
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity	35
A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6–8)	34
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system	34
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells	34
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level	33
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells	31
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications	30
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone	30
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study	29
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	29

Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells	28
Non-covalent interactions from a Quantum Chemical Topology perspective	28
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties	27
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2	27
Density functional theory studies of the antioxidants—a review	26
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study	26
Prediction of injection molding parameters for symmetric spur gear	24
Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study	24
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials	24
Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications	23
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer	23
Comment on “Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized”	23
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods	23
Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study	22
ADMETboost: a web server for accurate ADMET prediction	22
Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight	21
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 candidates	21
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations	21
Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?	21
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans	20
Screening cyclooxygenase-2 inhibitors from Allium sativum L. compounds: in silico approach	20
Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell	20
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 perspective	19
Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors	19
Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study	19
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators	19
Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide	18
Molecular dynamics simulation of coalescence kinetics and neck growth in laser additive manufacturing of aluminum alloy nanoparticles	18
DFT and molecular docking studies of self-assembly of sulfone analogues and graphene	17
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	17
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2	17
An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds	17
Borophene−supported single transition metal atoms as potential oxygen evolution/reduction electrocatalysts: a density functional theory study	17
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 therapy	17
Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene	17
Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach	17
Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation	17
Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane	17
First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug	16
Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields	16
Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations	16
Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation	16
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics	15
DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction	15
Understanding thermal and organic solvent stability of thermoalkalophilic lipases: insights from computational predictions and experiments	15
Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study	15
Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran	15
Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters	15
On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation	15
Ag (111) surface for ambient electrolysis of nitrogen to ammonia	15

Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions	15
Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics	14
PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids	14
Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol	14
Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study	14
Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs	14
Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate	13
Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach	13
Photoinduced degradation of indigo carmine: insights from a computational investigation	13
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity	13
Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment	13
Predicting bilayer B50, B52, B56, and B58: structural evolution in bilayer B48–B72 clusters	13
In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study	13
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	13
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives	13
Amine-functionalized ionic liquids for CO2 capture	13
A theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study	13
Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation	12
Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation	12
An adaptive design approach for defects distribution modeling in materials from first-principle calculations	12
A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene	12
Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides	12
CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study	12
Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques	12
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 method	12
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study	12
Thermodynamic stability, structural and electronic properties for the C20-nAln heterofullerenes (n = 1–5): a DFT study	12
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 protein	12
Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes	12
A DFT study of isolated histidine interactions with metal ions (Ni2+, Cu2+, Zn2+) in a six-coordinated octahedral complex	11
Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet	11
The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study	11
Polythiophene as a sensor model for chlorofluorocarbon, fluorine, and oxygen gas using DFT calculations	11
Effects of counterions and solvents on the geometrical and vibrational features of dinucleoside-monophosphate (dNMP): case of 3',5'-dideoxycytidine-monophosphate (dDCMP)	11
Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study	11
Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel	11
Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines	11
The thermal decomposition process of Composition B by ReaxFF/lg force field	11
Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach	11
Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study	11
Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach	11
Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups	11
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	11
Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives	11
Rise of silicene and its applications in gas sensing	11
Identification of promising molecules against MurD ligase from Acinetobacter baumannii: insights from comparative protein modelling, virtual screening, molecular dynamics simulations and MM/PBSA analy	11
Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study	11
Study on phonon spectra and heat capacities of CL-20/MTNP cocrystal and co-formers by density functional theory method	11
DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects	11
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses	11
Phytochemicals from Ayurvedic plants as potential medicaments for ovarian cancer: an in silico analysis	10
Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory	10
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells	10
High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction	10
Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs	10
Radical scavenger competition of alizarin and curcumin: a mechanistic DFT study on antioxidant activity	10
Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA)	10
Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells	10
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 analysis	10
Molecular dynamics study of three amino acids as corrosion inhibitor for copper in hydrochloric acid solution	10
Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach	10
Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective	10
Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics	10
Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach	10
DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH	10
Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study	10
Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study	10
DFT study of common anions adsorption at graphene surface due to anion-π interaction	10
The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies	10
New QSPR model for prediction of corrosion inhibition using conceptual density functional theory	10
Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin	10
Plausible blockers of Spike RBD in SARS-CoV2—molecular design and underlying interaction dynamics from high-level structural descriptors	10
Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies	10
Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study	10
Comparative modelling studies of fruit bromelain using molecular dynamics simulation	10
Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study	9
Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction	9
DFT study the water-gas shift reaction over Cu/α-MoC surface	9
Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)	9

Computational investigation for modeling the protein–protein interaction of TasA(28–261)–TapA(33–253): a decisive process in biofilm formation by Bacillus subtilis	9
Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability	9
Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes	9
A density functional theory exploration on the Zn catalyst for acetylene hydration	9
Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC	9
Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation	9
Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study	9
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory	9
The adsorption of NO2, SO2, and O3 molecules on the Al-doped stanene nanotube: a DFT study	9
How does nintedanib overcome cancer drug-resistant mutation of RET protein-tyrosine kinase: insights from molecular dynamics simulations	9
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations	9
First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS2 van der Waals heterostructures	9
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 approach	9
Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes	9
Adsorption mechanism and competitive adsorption of As2O3 and NH3 molecules on CuO (111) surface: a DFT study	9
Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study	9
Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study	9
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19	9
Effects of interlayer spacing and oxidation degree of graphene oxide nanosheets on water permeation: a molecular dynamics study	9
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials	9
Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies	9
Investigation of nanoparticle–polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation	9
Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine	9
Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory	8
Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene	8
Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT	8
Theoretical investigation on bond and spectrum of cyclo[18] carbon (C18) with sp-hybridized	8
Catalytic oxidation of CH4 into CH3OH using C24N24-supported single-atom catalyst	8
A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure	8
Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12	8
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs	8
Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes	8
Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations	8
Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications	8
Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge)	8
Study on the halogen bond and π-π stacking interaction between fluoro substituted iodobenzene and pyrazine	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 study	8
Theoretical studies of novel high energy density materials based on oxadiazoles	8
Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts	8
Effects of oligolignol sizes and binding modes on a GH11 xylanase inhibition revealed by molecular modeling techniques	8
DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)	8
Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive	8
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal	8
Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride	8
Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method	8
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease	8
Destabilization of the Alzheimer’s amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study	8
High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials	8
A photocatalytic TiO2/graphene bilayer membrane design for water desalination: a molecular dynamic simulation	8
Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer	8
Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?	8
External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex	7
How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically?	7
A new active learning approach for adsorbate–substrate structural elucidation in silico	7
Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies	7
Assessment of SAPT(DFT) with meta-GGA functionals	7
A theoretical study of chemical bonding and topological and electrostatic properties of the anti-leprosy drug dapsone	7
Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone	7
Mechanistic elucidation of the tandem Diels–Alder/(3 + 2) cycloadditions in the design and syntheses of heterosteroids	7
The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study	7
Selective adsorption and dissociation of NO, NO2, and N2O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts	7
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields	7
Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene	7
Glyphosate adsorption on C60 fullerene in aqueous medium for water reservoir depollution	7
B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes	7
Mechanical response of nanoporous nickel investigated using molecular dynamics simulations	7
Overlap properties of chemical bonds in generic systems including unusual bonding situations	7
Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study	7
In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9	7
Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide	7
The effect of different aromatic conjugated bridges on optoelectronic properties of diketopyrrolopyrrole-based donor materials for organic photovoltaics	7
Narrow-energy gap conjugated polymers based on benzobisthiadiazole and thiadiazoloquinoxaline: DFT and TDDFT study	7
Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid	7
Fullerene-intercalated graphene nanocontainers for gas storage and sustained release	7
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution	7
Indole alkaloids as potential candidates against COVID-19: an in silico study	7
Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures	7
Beryllium bonding: insights from the σ- and π-hole analysis	7
Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO	7
Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20)	7
Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation	7
Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules	7
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis	7
Adsorption of hazardous atoms on the surface of TON zeolite and bilayer silica: a DFT study	7
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative	7
Bioactive components of different nasal spray solutions may defeat SARS-Cov2: repurposing and in silico studies	7
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 surface	7
Identification of new BACE1 inhibitors for treating Alzheimer’s disease	7
Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid	7
Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies	7
Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation	7
Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors	7
Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agents	7
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 model	7
Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug	7