II Workshop on Computational Chemistry as Strategical Tool for the Development of Functional
Materials
22 - 25 November 2021
Niterói, Rio de Janeiro, Brazil at the Fluminense Federal University
Welcome
In the last decades, Computational Chemistry has evolved as a fundamental discipline to the understanding of
material properties, either from the atomistic or the continuum point of views. In modern physics and
chemistry, these views are reconciled through a description of the continuum as local averages of
microscopic properties over a large region. Nowadays, there are well-established methodologies for both
approaches and a large spectrum of procedures for computer simulation of molecular systems or condensed
matter is available.
Classical or quantum simulations of molecular systems are implemented in Monte Carlo (MC) or Molecular
Quantum Dynamics (MD) methods, while simulations of the continuum are implemented in Computational Fluid
Dynamics (CFD). In this scenario, multiscale simulation has emerged as a new theoretical and computational
paradigm in material sciences. From quantum (QM) to molecular mechanics (MM), with QM/MM methods and
equilibrium (EMD) and non-equilibrium (NEMD) molecular dynamics, the atomistic-continuum hybrid approach as
multiscale modeling might be a powerful computational technique to have a deep understanding of materials
from a microscopic point of view. To shed light on the materials applied in gas capture and separation, oil
and natural gas exploration, drilling fluids, lubricants, energy conversion, catalysis, molecular reaction
mechanism, and others, it is important to have a deep understanding of the microscopic nature of the matter
and its relation with the macroscopic properties as well.
To improve our chances to get success in designing new materials, both experiments and molecular modeling or
computer simulations are required. A combination of experimental and theoretical approaches to study
molecular and extended systems is the procedure that has succeeded in the design of new functional
materials.
Speakers
Opening Lecture and Short Course
Opening Lecture - From the electron density to materials properties
Short Course - Topological approaches to the chemical bond
Dr. Julia Contreras-García
Julia Contreras-García did her PhD in Universidad de Oviedo (Spain) and then moved as a
Fulbright-RLK fellow at Duke University under the advisory of W. Yang and D. Beratan. They
introduced a new index, NCI (Non Covalent Interactions) which enables visualization of non
covalent interactions. Julia also wrote the program to analyze this index, NCIPLOT. Funded by
the Ministry of Spain for one year, she moved to France, to the Laboratoire de Chimie Theorique
(LCT), where some months later she earned a CNRS position. In 2015, Julia defended her HdR.
Since 2018 she is the team leader of one of the most historical research lines of the LCT,
Chemical Interpretation. In 2015, Julia was elected member of the European Committee of High
Pressure, and since 2018 she became the Secretary. Julia has also been involved in the creation
of scientific associations (European Committee of Chemical Bonding, Women Under High Pressure).
She has created the online database “Women under High Pressure”. This has led to several public
conferences and interventions in Conferences and the development of a permanent set of rules to
promote women participation in IUCr conferences.
Round Table (in Portuguese)
Mesa redonda - Ciência além dos muros: divulgação científica no combate ao negacionismo
Prof. Marcia N. Borges
Marcia Narcizo Borges received her degree in chemistry in Universidade do Estado do Rio de
Janeiro (1986) and master's degree and a doctorate in organic chemistry in Instituto Militar
de Engenharia (1998). Graduate in history by Universidade Federal Fluminense (2019).
Currently, is a titular retired professor at the organic chemistry department of
Universidade Federal Fluminense and act as docent in Professional Master in Nature Science
Teaching (PPECN) of the same university. She was a chemical coordinator in the Discovery
House (Divulgation center in science) between 2000 and 2018 and PIBID (chemistry) between
2012 and 2017, both in Universidade Federal Fluminense. Since then, has coordinated and
participle in research and extension projects in the following areas: chemistry teaching,
scientific divulgation, teacher training, and science-technology-society studies associated
with race and gender.
Prof. Antonio S. Florencio
Antonio Florencio did his graduation in chemistry in Universidade Federal Fluminense (2007)
and received a master's degree and doctorate in the same institute, which developed works
using Molecular Modeling as a tool to make clear magnetic interactions paths in transition
metal complexes. Since 2011 is a professor of general and inorganic chemistry at Instituto
Federal do Rio de Janeiro. He is responsible for the YouTube channel ‘Universidade da
Química’ since 2015, which has focused on the dissemination of scientific knowledge through
the internet.
Invited Speakers
Chao Zhang (Uppsala University)
Caetano R. Miranda (Universidade de São Paulo)
Trevor A. Hamlin (Vrije Universiteit Amsterdam)
Manuel N. Melo (Universidade NOVA de Lisboa)
Michael Shirts (University of Colorado Boulder)
Andrew S. Paluch (Miami University)
Oral Lectures
ORAL LECTURE 1 - Ana Carolina de Albuquerque (UFF)
ORAL LECTURE 2 - Letícia Maia Prates (UERJ)
ORAL LECTURE 3 - Haroldo Candal (UFF)
ORAL LECTURE 4 - Karine Nascimento de Andrade (UFF)
ORAL LECTURE 5 - Dayenny Louise D'Amato (UFF)
ORAL LECTURE 6 - Isabela Alves de Albuquerque Bessa (UFF)
ORAL LECTURE 7 - Amanda Rodrigues Pinto Costa (UFF)
ORAL LECTURE 8 - Matheus Ruas Miranda Signorelli (UFF)
ORAL LECTURE 9 - Jhonathan Rosa de Souza (UFABC)
Final Lecture / Closing Remarks
Andrea B. Latge (UFF)
Program
11:00 - 12:30
Opening Lecture
Julia Contreras-García
From the electron density to materials properties.
12:30 - 14:00
Lunch
14:00 - 15:00
Invited Speaker
Prof. Chao Zhang
Modelling Electrolyte Materials with Atomistic Machine Learning
15:00 - 16:00
Invited Speaker
Prof. Caetano R. Miranda
Materials by design towards a sustainable world: coupling multiscale simulations, virtual
reality and machine learning
09:00 - 11:00
SHORT COURSE: "Topological approaches to the chemical bond"
Dr. Julia Contreras-Garcia
11:00 - 12:00
Invited Speaker
Prof. Trevor A. Hamlin
Understanding Chemical Reactivity Using the Activation Strain Model
12:00 - 14:00
Lunch
14:00 - 15:00
Invited Speaker
Prof. Manuel N. Melo
Using MDAnalysis for structural work, before and after simulation - LIVE on Youtube
15:00 - 16:00
Invited Speaker
Prof. Michael Shirts
Using mixture distributions and maximum likelihood to calculate thermodynamic properties from
simulations - LIVE on Youtube
09:00 - 11:00
SHORT COURSE: "Topological approaches to the chemical bond"
Dr. Julia Contreras-Garcia
11:00 - 11:30
ORAL LECTURE 1 - Ana Carolina de Albuquerque (UFF) - Applications of NMR Chemical Shifts
Calculations in the
Structural Elucidation of Natural Products
11:30 - 12:00
ORAL LECTURE 2 - Letícia Maia Prates (UERJ) - Computational Study of Metal-Support Interaction in
Palladium Clusters Supported on γ-Alumina
12:00 - 12:30
ORAL LECTURE 3 - Haroldo Candal (UFF) - Thermodynamic and structural description of relative
solubility of the flavonoid rutin by DFT calculations and molecular dynamics simulations
12:30 - 14:00
Lunch
14:00 - 14:30
ORAL LECTURE 4 - Karine Nascimento de Andrade (UFF) - Hydrolysis of alkyl halides: the influence of
water solvation models on the SNX mechanism
14:30 - 15:00
ORAL LECTURE 5 - Dayenny Louise D'Amato (UFF) - Gold nanoparticles immunoassay for the fast
detection of SARS-CoV-2 spike protein by Dynamic Light Scattering
15:00 - 15:30
ORAL LECTURE 6 - Isabela Alves de Albuquerque Bessa (UFF) - Mesoporous silica/hydroxyapatite
nanocomposites: a biocompatible material for cancer treatment
15:30 - 16:30
Invited Speaker
Prof. Andrew S. Paluch
Predicting the Distribution of Drug-like Solutes Between Octanol and Water
09:00 - 11:00
SHORT COURSE: "Topological approaches to the chemical bond"
Dr. Julia Contreras-Garcia
11:00 - 12:30
ROUND TABLE: Ciência além dos muros: divulgação científica no combate ao negacionismo
Prof. Marcia N. Borges
Prof. Antonio S. Florencio
12:30 - 14:00
Lunch
14:00 - 14:30
ORAL LECTURE 7 - Amanda Rodrigues Pinto Costa (UFF) - Understanding the emissive behavior of
aminoquinolones in the presence of TFA for application in biosensors
14:30 - 15:00
ORAL LECTURE 8 - Matheus Ruas Miranda Signorelli (UFF) - Molecular dynamics study of the
displacement and orientation of ionic liquids at the water-vacuum interface
15:00 - 15:30
ORAL LECTURE 9 - Jhonathan Rosa de Souza (UFABC) - Climbing the Jacob's ladder: the cobalt porphyrin
case
15:30 - 16:30
FINAL LECTURE/CLOSING Remarks
Profa. Andrea B. Latge
Driving electronic transport on graphene nanoribbons
Register
Registrations CLOSED
Location
Free virtual event via Google Meet
Access information will be released soon for subscribers
Sponsors
Event
Internationalization Program of the Universidade Federal Fluminense
The Printis the Institutional Program for Internationalization of Capes, which aims to "promote the
construction, implementation and consolidation of strategic internationalization plans of the
institutions contemplated in the areas of knowledge for them prioritized; Stimulate the formation of
international research networks in order to improve the quality of academic production related to
graduate; Expand actions to support internationalization in graduate of covered institutions; Promoting
mobility of teachers and students, with an emphasis on doctoral students, post-doctoral students and
teachers abroad and from abroad to Brazil, tied to strict post-graduation programs with international
cooperation; Promote the transformation of the institutions involved in an international environment;
The bankable by the print items are:
● Aid to Work Missions abroad;
● Resources for Project Maintenance;
● Scholarships Abroad:
- Ph.D. sandwich;
- Visiting Professor Junior (former postdoctoral with employment);
- Senior Visiting Professor (former senior internship abroad);
- Training in short courses or "summer / winter schools".
● Scholarships in Country:
- Young Talent;
- Visiting Professor;
- Post doctoral.
Scientific committee
Prof. Dr. José Walkimar de Mesquita Carneiro
Prof. Dr. Luciano Tavares da Costa
Prof. Dra. Célia Machado Ronconi
Prof. Dr. Wagner de Almeida
Organizing committee
Prof. Dr. Luciano Tavares da Costa (responsible)
Prof. Dr. Fernando Martins dos Santos Junior
Prof. Dr. Rodolfo Goetze Fiorot
MSc. Milena Diniz Lessa
MSc. Flavia Cristina Assis Silva
MSc. Karine Nascimento de Andrade
MSc. Henrique de Castro Silva Junior
MSc. Matheus Ruas Miranda Signorelli