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Program

Opening

9:00 - 9:30

Welcome to CCSP

Organizing Commitee

Wednesday, 10 July

Session I (Chair: Antonio G. S. de Oliveira-Filho)

Lecture 1

10:10 - 10:30

The Consequences of Neglecting Permutation Symmetry in the Description of Many-Electron Systems

Marco Antonio Chaer Nascimento - UFRJ

Coffe Break

10:30 - 10:50

Lecture 2

10:50 - 11:10

Electronic Structure and Spectroscopy of Metal Mediated Base-Pairs from a Multicongurational Perspective

Antonio Carlos Borin - USP

Lecture 3

11:10 - 11:30

Electron density analysis of ozone and other 1,3-dipoles by multiconfiguration and valence bond methods

Sérgio E. Galembeck - USP

Lecture 4

11:30 - 11:50

Numerical and Empirical Alternatives to the Development of Composite Methods

Rogério Custodio - UNICAMP

Lecture 5

11:50 - 12:10

Theoretical calculations and NMR spectroscopy: Toward a better understanding of biological processes

Teodorico C. Ramalho - UFLA

Lunch

12:10 - 14:00

Plenary Lecture 1

9:30 - 10:10

Strictly Local MO for Weak Molecular Interaction

Suehiro Iwata - Keio University - Institute for Molecular Science, Japan

Lecture 6

14:40 - 15:00

Amostrando conformações em solução e seus efeitos em propriedades eletrônicas

Kaline Coutinho - USP

Lecture 7

15:00 - 15:20

Benchmark spectroscopic linelists for primordial molecules: non-adiabatic contributions

José Rachid Mohallem - UFMG

Coffe Break -  Poster session I (Chair: Ana P. de Lima Batista)

16:00 - 16:20

Lecture 8

16:20 - 16:40

Stereoselectivy in ligand-free Heck reactions: a DFT study

Ataualpa A. C. Braga (USP)

Lecture 9

16:40 - 17:00

The dissociation of the hydrogen molecule: a geometrical point of view

Yuri A. Aoto - UFABC

Lecture 10

17:00 - 17:20

A Theoretical Incursion into the Chemistry and Photochemistry of Pyranoflavylium ions

Adélia J. A. Aquino - Tianjin University, China

Lecture 11

17:20 - 17:40

Perfil de energia livre da reação de fluoração de haletos aromáticos catalisada por complexos de paládio

Josefredo R. Pliego Jr. - UFSJ

Lecture 12

17:40 - 18:00

Radial distribution function for liquid argon and lysozyme protein by the inverse neural network approach

João Pedro Braga - UFMG

Session C (Chair: Marco A. Chaer Nascimento)

Plenary Lecture 3

20:30 - 21:00

F. R. Ornellas, the new

Antonio Carlos Pavão

Thursday, 11 July

Session VI (Chair: Adélia J. A. Aquino)

Plenary Lecture 4

9:00 - 9:40

Like charges repel, but what if it’s all balls?

Peter R. Taylor  - Tianjin University, China

Coffe Break

10:20 - 10:40

Lecture 13

9:40 - 10:00

Experimental and theoretical advances in absolute infrared intensities

Roy E. Bruns - UNICAMP

Lecture 16

11:00 - 11:20

Universal physics in tri-atomic systems: weakly bound molecules and low energy collisions

Tobias Frederico - ITA

Lunch

12:00 - 14:00

Session VIII (Chair: Tiago Vinicius Alves)

Plenary Lecture 2

14:00 - 14:40

Carbon-based Nanomaterials: from Graphene Sheets to Carbon Nanodots - High-level Theoretical Studies

Hans Lischka - Tianjin University

Plenary Lecture 5

14:00 - 14:40

Advances in the development and implementation of automated methods to study complex reaction mechanisms using variational transition state theory

Antonio Ferna╠ündez-Ramos - Universidade  de Santiago de Compostela, Spain

Lecture 15

10:40 - 11:00

Some examples of plasma methods for advanced material processing

Ricardo M. O. Galvão - INPE

Lecture 19

14:40 - 15:00

CO2 Activation by 3d Metals: A Computational Approach

Ana Paula de Lima Batista - USP

Lecture 20

15:00 - 15:20

NMR J-Coupling Constants and Chemical shift of Pt–Pt Bonded Metal Complexes in Aqueous Solution by Ab Initio Molecular Dynamics and Localized Orbital Analysis

Lucas Ducati  - USP

Coffe Break -  Poster session II (Chair: Leonardo Tsuyoshi Ueno)

15:20 - 16:20

Session IX (Chair: Yuri A. Aoto)

Lecture 21

16:20 - 16:40

Theoretical Calculations and Mass Spectrometry: too many or too little electrons?

Thiago Carita Correra - USP

Lecture 23

17:00 - 17:20

Rate Constants for Hydrogen Abstraction Reactions of the Small Methyl Esters

Tiago V. Alves - UFBA

Lecture 22

16:40 - 17:00

Quantum Correlation realization

Alejandro López-Castillo - UFScar

Session II (Chair: Orlando Roberto-Neto)

Session III (Chair: Antonio Carlos Borin)

Session IV (Chair: Rogério Custódio)

Dinner

19:00 - 20:30

Lecture 14

10:00 - 10:20

High accuracy computational chemistry

Antonio G. S. de Oliveira-Filho - USP

Session VII (Chair: Francisco B. C. Machado)

Lecture 17

11:20 - 11:40

Formation and decay of a hot compound nucleus

Brett V. Carlson - ITA

Lecture 18

11:40 - 12:00

Study of Physisorption Properties of Molecular Hydrogen in Beryllium Oxide Clusters: DFT and CCSD(T) calculations of (BeO)n (n = 2–8).(H2)m (m = 2–12)

Orlando Roberto-Neto - IEAV-CTA

Lecture 24

17:20 - 17:40

Computational study of catalytic hydrogenation reactions of ketones with complexes containing ruthenium

Leonardo Tsuyoshi Ueno - ITA

Lecture 25

17:40 - 18:00

The selectivity mechanism of Heck Reactions: A Density Functional Theory Study

Vitor Hugo Menezes da Silva (Unicamp)

18:00 - 18:20

Closing

Organizing Committee