Publicações

Rate Coefficients and Product Branching Ratios for (E)-2-Butenal + H Reactions

Design-controlled synthesis of IrO₂ sub-monolayers on Au nanoflowers: marrying plasmonic and electrocatalytic properties

High-temperature rate constants for CH₃OCOH + OH reactions: the effects of multiple structures and paths

Variational Transition State Theory Rate Constants and H/D Kinetic Isotope Effects for CH₃ + CH₃OCOH Reactions

Molecular 5,8-π-Extended Quinoxaline Derivatives as Chromophores for Photoluminescence Applications

Controlling Reaction Selectivity over Hybrid Plasmonic Nanocatalysts

Multipath VTST rate constants for D + methyl formate reactions: Importance of torsional anharmonicity and conformational flexibility for combustion chemistry

Addressing the Effects of Size-dependent Absorption, Scattering, and Near-field Enhancements in Plasmonic Catalysis

Anharmonicity of coupled torsions: the extended two-dimensional torsion method and its use to assess more approximate methods

Metastability of the low-lying electronic states of CBr²⁺: A CASSCF/MRCI study

On the effect of native SiO₂ on Si over the SPR-mediated photocatalytic activities of Au and Ag nanoparticles

Electronic states and spectroscopic parameters of selenium monoiodide, SeI: A theoretical contribution

Plasmonic nanorattles as next-generation catalysts for surface plasmon resonance-mediated oxidations promoted by activated oxygen

Hindered rotor tunneling splittings: an application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivatives

Kinetic isotope effects in multipath VTST: Application to a hydrogen abstraction reaction

Theoretical design and experimental realization of quasi single electron enhancement in plasmonic catalysis

The fault in their shapes: investigating the surface-plasmon-resonance-mediated catalytic activities of silver quasi-spheres, cubes, triangular prisms, and wires

The low-lying electronic states of BeI: Accounting for spin-orbit effects on the energetic profile characterization and molecular properties

Direct dynamics investigation of the reaction S(³P) + CH₄ → CH₃ + SH(²Π)

Exploring the electronic states of iodocarbyne: a theoretical contribution

Triangular metal nanoprisms of Ag, Au, and Cu: modeling the influence of size, composition, and excitation wavelength on the optical properties

On the optical properties of copper nanocubes as a function of the edge length as modeled by the discrete dipole approximation

Comparative study on the far-field spectra and near-field amplitudes for silver and gold nanocubes irradiated at 514, 633 and 785 nm as a function of the edge length

A CASSCF/MRCI study of the low-lying electronic states of the BeS molecule

Calcium-containing diatomic dications in the gas phase

The low-lying electronic states of BeAs: a first principles characterization

Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN⁺ and CNN^-: a high-level theoretical investigation

The reaction of methyl radical with nitrogen atom on the triplet potential energy surface: A CCSD (T)/CBS characterization