List of works - Adelia J A Aquino

Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers

scientific article published on 01 January 2020

Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering

scientific article published on 16 May 2019

Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis

scientific article published on 26 October 2020

Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots

scientific article published on 16 December 2020

Dynamics of benzene excimer formation from the parallel-displaced dimer

scientific article published on 20 December 2018

Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation

scientific article published on 06 September 2019

Fluorination of an Alumina Surface: Modeling Aluminum-Fluorine Reaction Mechanisms

scientific article published on 28 June 2017

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

scientific article published on 01 March 2019

How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen.

scientific article published on 12 July 2017

Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods

scientific article published on 29 November 2018

Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations

scientific article published on 28 January 2020

Isomeric Separation of Permethylated Glycans by Porous Graphitic Carbon (PGC)-LC-MS/MS at High Temperatures.

scientific article published on 5 May 2017

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.

scientific article published on 20 December 2017

Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide

scientific article published on 07 November 2019

Multireference Approaches for Excited States of Molecules

scientific article published on 24 July 2018

Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype

scientific article published on 03 April 2020

Singlet La and Lb Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study

scientific article published on 18 July 2017

The electronic transitions of analogs of red wine pyranoanthocyanin pigments

scientific article published on 21 November 2018

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

Tuning the UV spectrum of PAHs by means of different N-doping types taking pyrene as paradigmatic example: categorization via valence bond theory and high-level computational approaches

scientific article published on 25 September 2020

List of works by Adelia J A Aquino