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Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04428-y
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The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04418-0
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Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, ..., 5): X-ray, DFT, NBO, AIM, and RDG analyses.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04423-3
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Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04421-5
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High cell voltage and storage capacity of graphyne as the anode of K-ion batteries: computational studies.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04404-6
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Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04424-2
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Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04416-2
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Study on phonon spectra and heat capacities of CL-20/MTNP cocrystal and co-formers by density functional theory method.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04415-3
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A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6–8).
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04419-z
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Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04412-6
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Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04410-8
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Theoretical study of rhodium(III)-catalyzed synthesis of benzoxepine and coumarin.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04409-1
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Effect of potassium on carbon adsorption on the Co(0001) surface.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04390-9
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DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04413-5
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Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04408-2
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A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04405-5
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Comparative modelling studies of fruit bromelain using molecular dynamics simulation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04398-1
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Selected arylsulphonyl pyrazole derivatives as potential Chk1 kinase ligands—computational investigations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04407-3
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In silico identification of new inhibitors for βeta-2-glycoprotein I as a major antigen in antiphospholipid antibody syndrome.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04406-4
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Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04400-w
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Theoretical exploration about the thermal stability and detonation properties of nitro-substituted hypoxanthine.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04391-8
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Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04399-0
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Capacity of C4H8Ti4 cluster for adsorption of CO2 and CO: a computational study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04403-7
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Ab initio studies of the effect of the fluorination on deprotonation reaction of the benzene sulfonic acid.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04402-8
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A DFT study of isolated histidine interactions with metal ions (Ni2+, Cu2+, Zn2+) in a six-coordinated octahedral complex.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04389-2
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Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04397-2
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Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04384-7
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Understanding thermal and organic solvent stability of thermoalkalophilic lipases: insights from computational predictions and experiments.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04396-3
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Laser-induced depletion of ultrathin PFPE lubricants using a quantitative coarse-grained model.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04373-w
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Molecular dynamics simulation of coalescence kinetics and neck growth in laser additive manufacturing of aluminum alloy nanoparticles.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04395-4
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Pressure induced structural behavior of energetic cocrystal TNT/TNB: a density functional theory study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04394-5
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A theoretical study of chemical bonding and topological and electrostatic properties of the anti-leprosy drug dapsone.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04393-6
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Reaction mechanism of synthetic thorium sulfides: theoretical calculation study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04392-7
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Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04386-5
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Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04388-3
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The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04374-9
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Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04387-4
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Effects of oligolignol sizes and binding modes on a GH11 xylanase inhibition revealed by molecular modeling techniques.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04383-8
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Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04385-6
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Hydrogen bonds in anoplin peptides aid in identification of a structurally stable therapeutic drug scaffold.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04380-x
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A reconnaissance DFT study of the full conformational analysis of N−formyl−L−serine−L−alanine−NH2 dipeptide.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04382-9
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Adsorption of hazardous atoms on the surface of TON zeolite and bilayer silica: a DFT study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04381-w
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Mechanism of antioxidant properties of quercetin and quercetin-DNA complex.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04356-x
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Structural analyses and force fields comparison for NACore (68–78) and SubNACore (69–77) fibril segments of Parkinson's disease.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04379-4
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Design and properties of N,N'-linked bis-1,2,4-triazoles compounds as promising energetic materials.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04371-y
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Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04364-x
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Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04372-x
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Bound state solutions of the Schrödinger equation and its application to some diatomic molecules.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04359-8
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Phase stability and optoelectronic characteristics of Ba1−xBexS: a DFT-based simulation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04370-z
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Theoretical investigations on mechanisms and kinetics of CH2XO2 (X=F, Cl) with Cl reaction in the atmosphere.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-4318-7
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