- 12 minutes for presentation

- 3 minutes for Q&A

- slides must be in English

- the presentation can be in Portuguese or English

CO1 – Fábio da Silva Miranda/UFF

Título: Ajuste espectral e determinação dos fatores de Franck-Condon usando a lei do gap de energia, uma comparação com cálculos DFT

 

CO2 – Andreas Hansen/University of Bonn

Título: Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A comparison of CCSD(T) and ph-AFQMC

 

CO3 - Marietjie Ungerer/Cardiff University

Título: Ruthenium, Platinum and Palladium fcc Nanoparticles for Hydrogen Production and Storage

 

CO4 - Caio Moraes Porto/UNICAMP

Título: Quantum Computing and Chemistry: a case study

 

CO5 – Mateus Bergami Rocha/USP

Título: Positronium atoms in liquids

 

CO6 – Lucas de Azevedo Santos/ Vrije Universiteit

Título: Intermolecular Interactions According to Molecular Orbital Theory

 

CO7 - Carlos Vital dos Santos Júnior/UFPB

Título: Chemical bond overlap descriptors from MCSCF wavefunctions

 

CO8 – Diego Fernandes da Silva Paschoal/UFRJ

Título: Predicting Pt-195 NMR chemical shift in Pt(II) complexes using the new NMR-ZORA basis sets

 

CO9 - Leonardo Duarte/USP

Título: On the Energetic Nature of  Hydrogen-bond red-shift: An application of the IQA force constant partitioning method.

 

CO10 - Cleber Anconi/UFLA

Título: UD-APARM, a robust tool to PES exploration: the chiral recognition of fenchone and camphor by α-CD through GFN2-xTB as a study case

 

CO11 - Felipe Lopes de Oliveira/UFRJ

Título: pyCOFBuilder: A python package for automated creation of Covalent Organic Framework structures based on the reticular approach

 

CO12 - Vinicius Fontenelle/UFMG

Título: Studies of energy transfer processes in structures derived of NH2-UiO-66 MOF

 

CO13 – Ellen Vasconcelos Dalessandro/UFSJ

Título: Hydrogenation of CO2 to Methanol Using Ruthenium-Triphos Catalyst: Complete Free Energy Profile and Microkinetic Analysis

 

CO14 - Gabriela Garcia/USP

Título: Computational study of CO2 reduction reaction with a molecular manganese complex generating acetic acid

 

CO15 - Gabriel Henrique Lima Munguba/UFPE

Título: Decision trees for coordination chirality in metal complexes

 

CO16 - Alberto Monteiro/UNICAMP

Título: Predicting Glycosyl Hydrolase Interactions and Components using Advanced Machine Learning Techniques

 

CO17 - Itamar Borges/IME

Título: Applications of machine learning to chemistry: new Hammett’s constants, sensitivity of energetic materials and organic photovoltaics

 

CO18 - Micael Davi Lima de Oliveira/UFAM

Título: Theoretical investigation of glutamatergic pathway inhibition by (R,S)-Ketamine isomers in the treatment of depressive disorder

 

CO19 - Felipe Cardoso Ramos/UNICAMP

Título: Structural Dynamics and Solvation a β-glucosidase in Aqueous Solutions containing Glucose

 

CO20 – Vivian França/UNESP

Título: Condensed matter models as a test bed for quantum information concepts

 

CO21 - Leticia Maia Prates/UERJ

Título: MD and DFT Study of the Driving Forces for Extraction of Fe3+, Co2+ and Ni2+ in PEO/SCN Salt Aqueous Two-Phase Systems

 

CO22 - Kalil Bernardino/USP

Título: How domain seggregation in ionic liquids controls nanoparticles aggregation - a molecular dynamics simulation study

 

CO23 - Bruno Piscelli/UNICAMP

Título: Quiralidade Axial Induzida Através de LHs Não-Clássicas (CH...F)

 

CO24 - Matheus Ruas Miranda Signorelli/UFF

Título: Molecular Dynamics study of imidazolium based ionic liquids in aqueous system applied to osmosis technologies

 

CO25 - Nicola Leone Rocha/UNICAMP

Título: Estudo mecanístico da Reação Multicomponente de Hantzsch a partir de métodos teóricos e experimentais.

 

CO26 - Renaldo Moura Jr/UFPB

Título: Automatic generation of local vibrational mode parameters: from small to large Molecules, QM/MM systems, and lanthanide complex