Calculations in Computational Chemistry: Quantum and Stochastic

• Grant number: 24/10909-0
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2025
• End date: January 31, 2028
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Alejandro López Castillo
• Grantee: Alejandro López Castillo
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

We work with atomic and molecular systems from the point of view of fundamental quantum mechanics (including dynamical systems) to systems applied to catalysis and other analogs using the DFT formalism and also studies using stochastic processes. We wish to continue these lines of research by attacking new problems. We also need to improve our computational resources to perform: a) quantum calculations in catalysis studies related to the hydrogenation of CO2 through catalysis with Pd supported on CeO2; b) stochastics in studies for the generalization of the theory that we have developed over the last few years, essentially in a hybrid stochastic/deterministic theory. In this topic we also intend to make stochastic evaluations of the diffusion and Arrhenius "constants", normally used in deterministic simulations, outside of thermodynamic equilibrium.We will need human resources to develop this project, so it would be necessary to request two IC scholarships, one for a master's degree and one for a PhD. These pre-approved grants would help enormously attract students to the project as the pandemic heavily impacted our research group. To carry out this project, we also need to acquire four new computers, some more recent software licenses, an analog random number generator, and a grant for Technical Assistance and IT services.The relevance of the project themes lies in the technological application part, such as the hydrogenation of CO2 for fuel production, and in the basic knowledge part in developing a more comprehensive stochastic theory and in improving the deterministic description of chemical or other processes more general. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

PEREIRA, ELEN MARIA FELICIANO; LOPEZ-CASTILLO, ALEJANDRO; MARTINS, LEANDRO. Evolution of active intermediates in MTO reaction on a Chabazite catalyst. Microporous and Mesoporous Materials, v. 389, p. 10-pg., 2025-03-05. (23/10544-0, 23/01953-3, 19/12486-1, 24/10909-0, 19/12501-0)