Predicting superconducting critical temperature from chemical bonding
A density functional theory approach to quantum thermodynamics
Intermolecular Interactions According to Molecular Orbital Theory
Chemical bond overlap descriptors from MCSCF wavefunctions
Coffee-Break
Pd and Ni-Catalyzed Coupling Reactions: Insights through Computational Mechanistic Approaches
Predicting Pt-195 NMR chemical shift in Pt(II) complexes using the new NMR-ZORA basis sets
On the Energetic Nature of Hydrogen-bond red-shift: An application of the IQA force constant partitioning method
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
Almoço
Computational assisted development of MOF-based Mixed Matrix Membranes for gas separation
Modeling carbon nanostructures as drug delivery systems
pyCOFBuilder: A python package for automated creation of Covalent Organic Framework structures based on the reticular approach
Studies of energy transfer processes in structures derived of NH2-UiO-66 MOF
Patrocinadores
Sessão especial - Impacto da Diversidade de Gênero na Ciência
Sessão Pôster
Fim
XXII Simpósio Brasileiro de Química Teórica utiliza o Galoá para simplificar a gestão e aumentar o impacto do evento.