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Codoped germanene with 3p and 4p elements elements.
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- Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06133-6
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Triple-Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur.
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- ChemPhysChem, 2017, v. 18, n. 14, p. 1864, doi. 10.1002/cphc.201700278
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Triple-Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur.
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- ChemPhysChem, 2017, v. 18, n. 14, p. 1854, doi. 10.1002/cphc.201700698
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Cover Picture: Triple-Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur (ChemPhysChem 14/2017).
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- ChemPhysChem, 2017, v. 18, n. 14, p. 1852, doi. 10.1002/cphc.201700699
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- Article
Chemical Reactivity and Band-Gap Opening of Graphene Doped with Gallium, Germanium, Arsenic, and Selenium Atoms.
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- ChemPhysChem, 2014, v. 15, n. 18, p. 3994, doi. 10.1002/cphc.201402608
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On the Addition of Aryl Radicals to Graphene: The Importance of Nonbonded Interactions.
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- ChemPhysChem, 2013, v. 14, n. 14, p. 3271, doi. 10.1002/cphc.201300533
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- Article
Is It Possible to Dope Single-Walled Carbon Nanotubes and Graphene with Sulfur?
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- ChemPhysChem, 2009, v. 10, n. 4, p. 715, doi. 10.1002/cphc.200800592
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Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 219, doi. 10.1007/s00214-011-0922-z
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On the enthalpy of formation of thiophene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 621, doi. 10.1007/s00214-010-0759-x
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- Article
Chemical reactivity of lithium-doped fullerenes.
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- Journal of Physical Organic Chemistry, 2012, v. 25, n. 4, p. 322, doi. 10.1002/poc.1918
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- Article
Theoretical Characterization of Germanene Doped with Main Group Elements.
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- ChemPhysChem, 2024, v. 25, n. 12, p. 1, doi. 10.1002/cphc.202400139
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- Article
Platinum and Palladium Organometallic Compounds: Disrupting the Ergosterol Pathway in Trypanosoma cruzi.
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- ChemBioChem, 2023, v. 24, n. 19, p. 1, doi. 10.1002/cbic.202300406
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Elucidating the electronic and magnetic properties of epitaxial graphene grown on SiC with a defective buffer layer.
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- Journal of Materials Science, 2021, v. 56, n. 19, p. 11386, doi. 10.1007/s10853-021-06023-9
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- Article
Structure and chemical reactivity of lithium-doped graphene on hydrogen-saturated silicon carbide.
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- Journal of Materials Science, 2017, v. 52, n. 3, p. 1348, doi. 10.1007/s10853-016-0429-z
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- Article
Adsorption of organic molecules on graphene and fluorographene: An unresolved discrepancy between experiment and theory.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 10, p. 1, doi. 10.1002/qua.26605
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Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 18, p. N.PAG, doi. 10.1002/qua.25975
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Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25900
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On the estimation of the strength of supramolecular complexes of fullerenes.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25670
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Adsorption of polycyclic aromatic hydrocarbons and inversion barriers of curved conjugated systems inside the molecular cage ExCage<sup>6+</sup>.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 11, p. 1, doi. 10.1002/qua.25539
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Buckycatcher polymer versus fullerene-buckycatcher complex: Which is stronger?
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- International Journal of Quantum Chemistry, 2015, v. 115, n. 23, p. 1668, doi. 10.1002/qua.25004
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Theoretical characterization of hydrogen pentoxide, H<sub>2</sub>O<sub>5</sub>.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 19, p. 2206, doi. 10.1002/qua.24432
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An effective tridental molecular clip for fullerenes.
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- Journal of Physical Organic Chemistry, 2018, v. 31, n. 1, p. n/a, doi. 10.1002/poc.3727
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A theoretical study on the interaction between well curved conjugated systems and fullerenes smaller than C<sub>60</sub> or larger than C<sub>70</sub>.
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- Journal of Physical Organic Chemistry, 2014, v. 27, n. 12, p. 918, doi. 10.1002/poc.3357
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Organic Chemistry of Graphene: The Diels-Alder Reaction.
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- Chemistry - A European Journal, 2013, v. 19, n. 46, p. 15719, doi. 10.1002/chem.201302622
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A First-Principles Study on the Interaction between Alkyl Radicals and Graphene.
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- Chemistry - A European Journal, 2012, v. 18, n. 24, p. 7568, doi. 10.1002/chem.201103711
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Theoretical Investigation of Carbon-Sulfur Triple Bonds.
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- Chemistry - A European Journal, 2011, v. 17, n. 6, p. 1979, doi. 10.1002/chem.201002840
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Labeling the defects of carbon nanotubes with thiol groups.
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- Journal of Materials Science, 2010, v. 45, n. 4, p. 1039, doi. 10.1007/s10853-009-4038-y
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Addition of sulfur radicals to fullerenes.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4266, doi. 10.1002/qua.22940
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The 1,3 dipolar cycloaddition of azomethine ylides to graphene, single wall carbon nanotubes, and C60.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1764, doi. 10.1002/qua.22316
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Theoretical investigation of the stability, electronic and magnetic properties of thiolated single-wall carbon nanotubes.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 772, doi. 10.1002/qua.21886
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Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules.
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- International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 439, doi. 10.1002/1097-461X(2000)80:3<439::AID-QUA14>3.0.CO;2-O
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Bonding and singlet-triplet gap of silicon trimer: Effects of protonation and attachment of alkali metal cations.
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- Journal of Computational Chemistry, 2015, v. 36, n. 11, p. 805, doi. 10.1002/jcc.23856
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Interaction between alkyl radicals and single wall carbon nanotubes.
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- Journal of Computational Chemistry, 2012, v. 33, n. 17, p. 1511, doi. 10.1002/jcc.22981
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On the applicability of cluster models to study the chemical reactivity of carbon nanotubes.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2397, doi. 10.1002/jcc.21821
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