List of works - Roberto Rivelino

A Monte Carlo-Quantum Mechanics Study of the Solvent-Induced Spectral Shift and the Specific Role of Hydrogen Bonds in the Conformational Equilibrium of Furfural in Water

scholarly article by Roberto Rivelino et al published November 2002 in Journal of Physical Chemistry

A Theoretical Assessment of Spin and Charge States in Binuclear Cobalt-Ruthenium Complexes: Implications for a Creutz-Taube Model Ion Separated by a C<sub>60</sub>-Derivative Bridging Ligand

scientific article published on 09 December 2020

A first principles approach to the electronic properties of liquid and supercritical CO2.

scientific article published in January 2015

Band gap and density of states of the hydrated C60 fullerene system at finite temperature

scientific article published on 18 May 2007

Close Relationships between NMR J-Coupling Alternation (JCA) and Molecular Properties of Carbon Chains

scientific article published on 21 February 2019

DFT studies of the interactions of a graphene layer with small water aggregates

scientific article published on 18 October 2011

Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols

scientific article published on 28 July 2008

Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation

scholarly article by Roberto Rivelino et al published May 2005 in Chemical Physics Letters

Exploring hydrogenation and fluorination in curved 2D carbon systems: a density functional theory study on corannulene

scientific article published on 29 August 2012

Feasibility of novel (H3C)nX(SiH3)3-n compounds (X = B, Al, Ga, In): structure, stability, reactivity, and Raman characterization from ab initio calculations.

scientific article published on February 2015

Hybrid platforms of graphane-graphene 2D structures: prototypes for atomically precise nanoelectronics

scientific article published on 06 October 2014

Including thermal disorder of hydrogen bonding to describe the vibrational circular dichroism spectrum of zwitterionic L-alanine in water

scientific article published on 11 December 2014

Modeling the Field Emission Enhancement Factor for Capped Carbon Nanotubes Using the Induced Electron Density

scientific article published on 17 December 2019

Note on the free energy of transfer of fullerene C60 simulated by using classical potentials.

scientific article published in May 2009

Optical response of liquid acetonitrile at ambient conditions: the dynamical dielectric behavior from ab initio calculations.

scientific article published in July 2009

Origin of the Red Shift for the Lowest Singlet π → π* Charge-Transfer Absorption of p-Nitroaniline in Supercritical CO2.

scientific article published on April 2014

Probing Lewis Acid-Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2.

scientific article published on 17 June 2015

Self-Healing in Carbon Nitride Evidenced As Material Inflation and Superlubric Behavior.

scientific article published in May 2018

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi₃ (X = B, Al, Ga, and In) sheets

scientific article published on 16 November 2015

Tuning band inversion symmetry of buckled III-Bi sheets by halogenation.

scientific article published on 11 January 2016

Unusual electronic properties and transmission in hexagonal SiB monolayers

scientific article published on 01 July 2014

Van der Waals stacks of few-layer h-AlN with graphene: an ab initio study of structural, interaction and electronic properties

scientific article published on 23 February 2016

List of works by Roberto Rivelino