Found: 38
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Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05361-y
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- Article
Computational study of the effect of size and surface functionalization on Au nanoparticles on their stability to study biological descriptors.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05367-6
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Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05366-7
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Exploring <sup>129</sup>Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05365-8
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Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05363-w
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Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05360-z
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Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05347-w
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Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05346-x
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Battling BTK mutants with noncovalent inhibitors that overcome Cys481 and Thr474 mutations in Waldenström macroglobulinemia therapy: structural mechanistic insights on the role of fenebrutinib.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05345-y
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First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O<sub>8</sub> under pressure.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05352-z
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MEAM potential–based MD simulations of melting transition on Ni surfaces.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05357-8
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- Article
Mechanical, electronic, thermodynamic and vibrational properties of X<sub>2</sub>MgAl (X = Sc, Ti and Y) from first principles calculations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05358-7
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Revealing mechanical property–strengthening micro-mechanism of Ni/Ni<sub>3</sub>Al-based alloys by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05350-1
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Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05355-w
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The antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approaches.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05354-x
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- Article
The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI).
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05353-y
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- Article
Carbazole-based donor materials with enhanced photovoltaic parameters for organic solar cells and hole-transport materials for efficient perovskite solar cells.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05351-0
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Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05340-3
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A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05343-0
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A DFT study on N<sub>2</sub>O oxidation and methanol synthesis over Bi<sub>4</sub>O<sub>6</sub>: single-site catalytic model of α-Bi<sub>2</sub>Mo<sub>3</sub>O<sub>12</sub>.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05349-8
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An investigation into the structural, electronic, and non-linear optical properties in C<sub>N</sub> (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05348-9
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A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05342-1
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Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PL<sup>pro</sup>: insights from computational chemistry studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05341-2
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Correction to: An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach.
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- 2022
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- Correction Notice
Bending modulus of the rippled graphene: the role of thickness.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05339-w
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Insights from molecular simulations on liquid slip over nanostructured surfaces.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05338-x
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DFT study of therapeutic potential of graphitic carbon nitride as a carrier for controlled release of melphalan: an anticancer drug.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05337-y
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Virtual screening and repurposing of approved drugs targeting homoserine dehydrogenase from Paracoccidioides brasiliensis.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05335-0
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Identification of natural inhibitor against L1 β-lactamase present in Stenotrophomonas maltophilia.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05336-z
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- Article
The impact of cycleanine in cancer research: a computational study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05326-1
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Crystal growth, crystal structure determination, and computational studies of a new mixed (NH<sub>4</sub>)<sub>2</sub>Mn<sub>1–x</sub>Zn<sub>x</sub>(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>6</sub> Tutton salt.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05323-4
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In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05334-1
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Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05329-y
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- Article
Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO<sub>2</sub>: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05328-z
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Research and study of 2-((4,6 dimethyl pyrimidine-2-yle) thio)-N-phenyl acetamide derivatives as inhibitors of sirtuin 2 protein for the treatment of cancer using QSAR, molecular docking and molecular dynamic simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05288-4
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Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis.
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- 2022
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- Correction Notice
Molecular dynamics investigation of the thermal behaviors of magnesium oxide ceramics at different pressures and temperatures.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05302-9
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- Article
<sup>-</sup>Comparison of σ/ π-hole aerogen-bonding interactions based on C<sub>2</sub>H<sub>4</sub>···NgOX<sub>2</sub> (Ng = Kr, Xe; X = F, Cl, Br) complexes.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05290-w
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- Article