Development and application of new electronic structure methods and atomistic simulation tools in the broad area of catalysis
Creating Temperature Dependent Free Energy Functionals for Multi-scale Modelling of Electrode Materials
Condensed matter models as a test bed for quantum information concepts
MD and DFT Study of the Driving Forces for Extraction of Fe3+, Co2+ and Ni2+ in PEO/SCN Salt Aqueous Two-Phase Systems
Coffee-break
Investigating Ligand Binding Kinetics and pH Sensing in Proteins: Insights from Molecular Dynamics Simulations
How domain segregation in ionic liquids controls nanoparticles aggregation - a molecular dynamics simulation study
Quiralidade Axial Induzida Através de LHs Não-Clássicas (CH...F)
Molecular Dynamics study of imidazolium based ionic liquids in aqueous system applied to osmosis technologies
Almoço
Complex networks, hydrogen bonds, and the structures of water
Modeling Copper-Catalyzed Fluorination: Predicting Reaction Rate and Yield
Estudo mecanístico da Reação Multicomponente de Hantzsch a partir de métodos teóricos e experimentais
Automatic generation of local vibrational mode parameters: from small to large Molecules, QM/MM systems, and lanthanide complex
Efficient Quantum Chemistry Methods
Assembleia Geral, premiações e encerramento
Fim
XXII Simpósio Brasileiro de Química Teórica utiliza o Galoá para simplificar a gestão e aumentar o impacto do evento.