II Workshop on Computational Chemistry as Strategical Tool for the Development of Functional Materials


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.


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

Invited Speakers


11:00 - 12:30
Opening Lecture
Julia Contreras-García
From the electron density to materials properties.
12:30 - 14:00
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
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
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
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
Profa. Andrea B. Latge
Driving electronic transport on graphene nanoribbons


Registrations CLOSED


Free virtual event via Google Meet
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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