Search Results - "Hermoso, Willian"

Triangular metal nanoprisms of Ag, Au, and Cu: Modeling the influence of size, composition, and excitation wavelength on the optical properties by Hermoso, Willian, Alves, Tiago V., de Oliveira, Caio C.S., Moriya, Eduardo G., Ornellas, Fernando R., Camargo, Pedro H.C.

“…[Display omitted] •Triangular metal nanoprisms: very attractive for SPR-related applications.•Display sharp edges and corners as well as size-dependent optical…”
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On the optical properties of copper nanocubes as a function of the edge length as modeled by the discrete dipole approximation by Alves, Tiago V., Hermoso, Willian, Ornellas, Fernando R., Camargo, Pedro H.C.

“…[Display omitted] . ► Advances in the shape-controlled synthesis of Cu nanocrystals have been reported. ► As Ag and Au, Cu also supports surface plasmon…”
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Manifestation of descent symmetry phenomena in tetrahedral structure of M42+ (M = P, As, Sb) analogues by Ilkhani, Ali Reza, Hermoso, Willian

“…Manifestation of descent symmetry phenomena induced by pseudo Jahn–Teller interactions is reported for the P 4 dicationic tetrahedral structure and its As 4…”
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Pseudo Jahn-Teller origin of instability of planar configurations of hexa-heterocycles. Application to compounds with 1,2- and 1,4-C4X2 skeletons (X=O, S, Se, Te) by Ilkhani, Ali R., Hermoso, Willian, Bersuker, Isaac B.

“…[Display omitted] •We report detailed electronic structure and vibronic coupling calculations of molecular hexa-heterocycles.•Revealed the pseudo Jahn-Teller…”
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Pseudo Jahn–Teller origin of instability of planar configurations of hexa-heterocycles C4N2H4X2 (X=H, F, Cl, Br) by Hermoso, Willian, Ilkhani, Ali R., Bersuker, Isaac B.

“…[Display omitted] •Symmetry breaking in planar hexa-hetero-ring compounds in nondegenerate states is due to the pseudo Jahn–Teller effect.•The excited states…”
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The radical SeCl: A theoretical contribution to the characterization of its low-lying electronic states by Hermoso, Willian, Ornellas, Fernando R.

“…[Display omitted] ► Characterization of a new molecular species: SeCl. ► High-level ab initio calculation including spin–orbit effects. ► State-of-art excited…”
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Predicting and characterizing new molecular species at a high-level theoretical approach: HSeCl, HClSe, and SeCl by Hermoso, Willian, Ornellas, Fernando R.

“…[Display omitted] ► Prediction of new molecular species: HSeCl, HClSe, SeCl. ► Very reliable and accurate results to guide the experimental search and…”
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Novel Effect Induced by Pseudo-Jahn–Teller Interactions: Broken Cylindrical Symmetry in Linear Molecules by Hermoso, Willian, Liu, Yang, Bersuker, Isaac B

“…It is shown that in linear molecules the pseudo-Jahn–Teller (PJT) interaction of a Σ or Π term with a Δ term induces a bending instability that is angular…”
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Exploring new molecular species on the 1[H, Se, F] singlet potential energy surface: Energetics, structures, IR spectra, and heats of formation by Hermoso, Willian, Ornellas, Fernando R.

“…New molecular species on the 1[H, Se, F] potential energy surface. Structural, energetic, and vibrational properties of new molecular species, HSeF and HFSe,…”
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Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS by Hermoso, Willian, Ornellas, Fernando R.

“…Energetics of the isomerization of new molecular species: HSI → TS → HIS. Structural, vibrational, and energetic properties of new molecular species, HSI and…”
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Characterizing New Molecular Species: A Systematic Study of Stationary States on the Singlet [H, Se, Br] Potential Energy Surface by Hermoso, Willian, Morf, Debora B., Ornellas, Fernando R.

“…Structural characterization, infrared spectra, relative stability, dissociation energies and energy barrier for isomerization of new molecular species, HSeBr…”
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The low-lying electronic states of BeAs: a first principles characterization by Alves, Tiago Vinicius, Hermoso, Willian, Ornellas, Fernando R.

“…The electronic structure and spectroscopic properties of a manifold of states of a new molecular species, BeAs, have been investigated theoretically at the…”
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Exploring new species on the [H, S, Se, Cl] potential energy surface by Hermoso, Willian, Jaufeerally, Naziah B., Ramasami, Ponnadurai, Ornellas, Fernando R.

“…This investigation is concerned with the characterization of seleno‐sulfide‐halogen model systems, the isomerization processes, and the dissociation into…”
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Modelos da Química Quântica no espaço de momento: diferentes representações de um mesmo sistema by Hermoso, Willian, Ornellas, Fernando R.

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Modelos da Química Quântica no espaço de momento: diferentes representações de um mesmo sistema Quantum Chemistry Models in the momentum space: different representations of the same system by Willian Hermoso, Fernando R. Ornellas

“…The conventional approach to simple quantum chemistry models is contrasted with that known as momentum representation, where the wavefunctions are momentum…”
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