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Charge transfer and first hyperpolarizability: cage-like radicals C<sub>59</sub>X and lithium encapsulated Li@C<sub>59</sub>X (X=B, N)
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- Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2808-9
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Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2750-x
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One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides?
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2560-6
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The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2415-1
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Structures and electro-optical properties of Möbius [n]Cyclacenes[13-18]: a theoretical study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2201-0
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The symmetric and asymmetric thiophene-fused benzocarborane: structures and first hyperpolarizabilities.
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- Journal of Molecular Modeling, 2013, v. 19, n. 9, p. 3741, doi. 10.1007/s00894-013-1890-0
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Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1779, doi. 10.1007/s00894-012-1681-z
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Effect of dehydrogenation/hydrogenation on the linear and nonlinear optical properties of Li@porphyrins.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4901, doi. 10.1007/s00894-012-1478-0
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Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube.
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- Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 3219, doi. 10.1007/s00894-011-1334-7
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Influence of Spiral Framework on Nonlinear Optical Materials.
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- ChemPhysChem, 2014, v. 15, n. 5, p. 929, doi. 10.1002/cphc.201301149
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Inside Cover: Influence of Spiral Framework on Nonlinear Optical Materials (ChemPhysChem 5/2014).
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- ChemPhysChem, 2014, v. 15, n. 5, p. 806, doi. 10.1002/cphc.201490021
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- Article
Inside Cover: Spiral Intramolecular Charge Transfer and Large First Hyperpolarizability in Möbius Cyclacenes: New Insight into the Localized π Electrons (ChemPhysChem 9/2012).
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- ChemPhysChem, 2012, v. 13, n. 9, p. 2222, doi. 10.1002/cphc.201290042
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- Article
Spiral Intramolecular Charge Transfer and Large First Hyperpolarizability in Möbius Cyclacenes: New Insight into the Localized π Electrons.
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- ChemPhysChem, 2012, v. 13, n. 9, p. 2349, doi. 10.1002/cphc.201200213
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- Article
Three-propeller-blade-shaped electride: remarkable alkali-metal-doped effect on the first hyperpolarizability.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 241, doi. 10.1007/s00214-010-0837-0
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The effect of boron nitride nanotubes size on the HArF interaction by NBO and AIM analysis.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 24, p. 1692, doi. 10.1002/qua.24749
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Probing the relationship between spin contamination and first hyperpolarizability: Open-shell Möbius anion.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 11, p. 720, doi. 10.1002/qua.24649
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Second-order nonlinear optical responses switching of N∧N∧N ruthenium carboxylate complexes with proton-electron transfer.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 779, doi. 10.1002/qua.23054
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Helical Carbon Segment in Carbon-Boron-Nitride Heteronanotubes: Structure and Nonlinear Optical Properties.
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- ChemPlusChem, 2014, v. 79, n. 5, p. 732, doi. 10.1002/cplu.201300381
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The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability.
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- Chemistry - A European Journal, 2012, v. 18, n. 36, p. 11350, doi. 10.1002/chem.201201570
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Inside Cover: The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability (Chem. Eur. J. 36/2012).
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- Chemistry - A European Journal, 2012, v. 18, n. 36, p. 11142, doi. 10.1002/chem.201290154
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DFT study on the second-order nonlinear optical property of 12-vertex close-carborane derivatives.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 5, p. 1039, doi. 10.1002/qua.22455
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Theoretical study on second-order nonlinear optical properties of spin crossover Fe(III) phenolate-pyridyl Schiff base complexes.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1863, doi. 10.1002/qua.22373
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The influence of M...M attraction on nonlinear optical properties of (XMPH<sub>3</sub>)<sub>2</sub> (X = F, Cl; and M = Au, Ag and Cu): A theoretical study.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 4, p. 865, doi. 10.1002/qua.22003
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After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF.
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- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 952, doi. 10.1002/jcc.23220
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An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 566, doi. 10.1002/jcc.23168
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An effective method for accurate prediction of the first hyperpolarizability of alkalides.
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- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 231, doi. 10.1002/jcc.21969
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