Ernane de Freitas Martins

TL;DR: In this paper, the authors point out that the present view of the asymmetry induction mechanism determined by hydrogen bond and π-π stacking interactions is not correct, rather, stabilization of the main reaction pathway takes place through both the hydrogen and electrostatic interaction involving the leaving chloride anion.

TL;DR: In this paper, a combination of quantum mechanics/molecular mechanics and nonequilibrium Green's function methods was used to investigate the conductance modulation of a graphene-based DNA sequencing device and demonstrated that the changes in conductance are associated with transport across specific molecular states near the Fermi level and their coupling to the pore.

TL;DR: In this paper, a detailed investigation of the possible transition states, reporting twenty-four structures, was performed at MP2 level for the most important species and observed that dispersion forces play a very important role to selectively stabilize the critical transition state leading to the main enantiomer.

TL;DR: In this paper, the authors use a combination of QM/MM and non-equilibrium Green's functions methods to investigate the conductance modulation, fully accounting for solvent effects.

TL;DR: In this paper, a hybrid methodology combining quantum and classical mechanics coupled with non-equilibrium Green's functions for solving the electron transport across the device was performed using a hybrid approach, which showed that the DNA nucleotides can be both detected and distinguished in such a device, which indicates that it can be used as a DNA sequencing device providing very high sensitivity and selectivity.