28 citations · 141 across the 14 of their papers we have counts for
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Vectorial Imaging of the Photodissociation of 2-Bromobutane Oriented via Hexapolar State Selection
Masaaki Nakamura, Po-Yu Tsai, Shiun-Jr Yang +6
Molecular orientation techniques are becoming available in the study of elementary chemical processes, in order to highlight those structural and dynamical properties that would be…
Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost
Emília Valença Ferreira de Aragão, Noelia Faginas-Lago, Yusuf Bramastya Apriliyanto +1
Graphynes are a family of porous carbon allotropes that are viewed as ideal 2D nanofilters. In this present work, the authors have modified the Improved Lennard-Jones (ILJ) semi-em…
Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory
Marcos Vinicius C. S. Rezende, Nayara D. Coutinho, Federico Palazzetti +2
Control of molecular orientation is emerging as crucial for the characterization of the stereodynamics of kinetics processes beyond structural stereochemistry. The special role pla…
Carbon Capture and Separation from CO2/N2/H2O Gaseous Mixtures in Bilayer Graphtriyne: A Molecular Dynamics Study
Noelia Faginas-Lago, Yusuf Bramastya Apriliyanto, Andrea Lombardi
Molecular dynamics simulations have been performed for CO2 capture and separation from CO2/N2/H2O gaseous mixtures in bilayer graphtriyne. The gas uptake capacity, permeability as…
Spherical and hyperspherical harmonics representation of van der Waals aggregates
Andrea Lombardi, Federico Palazzetti, Vincenzo Aquilanti +4
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preservi…
The spherical-harmonics representation for the interaction between diatomic molecules: the general case and applications to CO-CO and CO-HF
Patricia R. P. Barreto, Ana Claudia P. S. Cruz, Rodrigo L. P. Barreto +5
The spherical-harmonics expansion is a mathematically rigorous procedure and a powerful tool for the representation of potential energy surfaces of interacting molecular systems, d…
Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials
Alessandra F. Albernaz, Vincenzo Aquilanti, Patricia R. P. Barreto +5
For the prototypical diatomic-molecule - diatomic molecule interactions H2-HX and H2-X2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of th…
Hexapole-Oriented Asymmetric-Top Molecules and Their Stereodirectional Photodissociation Dynamics
Masaaki Nakamura, Shiun-Jr. Yang, Po-Yu Tsai +6
Molecular orientation is a fundamental requisite in the study of stereodirected dynamics of collisional and photoinitiated processes. In this last decade, variable hexapolar electr…
Stereodirectional Photodynamics: Experimental and Theoretical Perspectives
Federico Palazzetti, Andrea Lombardi, Shiun-Jr. Yang +5
Hexapole oriented 2-bromobutane is photodissociated and detected by a slice ion imaging technique at 234 nm. The laser wavelength corresponds to the C Br bond breaking with emissio…
Rotational state-selection and alignment of chiral molecules by electrostatic hexapoles
Federico Palazzetti, Andrea Lombardi, Masaaki Nakamura +5
Electrostatic hexapoles are revealed as a powerful tool in the rotational state-selection and alignment of molecules to be utilized in beam experiments on collisional and photoinit…