Study of excited states Science_Slam_2016
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Transcript of Study of excited states Science_Slam_2016
IQCC Science Slam November 24
Developing New Tools to Study Excited States
Sílvia Escayola Dr. Lluís Blancafort
Chemistry of Electronically Excited States
ComputaFonal studies of excited Thymine1
1. Improta, R.; Santoro, F.; Blancafort, L. Chem. Rev. 2016, 116, 3540–3593.
h·∙ν
Conical intersecFon
S0
S1
ComputaFonal Requirements of Biological Systems
NucleoBdes in soluBon and DNA strand fragments
Isolated nucleobases and nucleoBdes
Simple model Extensive model (System >100 atoms)
(System <100 atoms)
Hybrid method (QM:MM) (ONIOM)
High level calculaBon + low level calculaBon
ComputaBonal approach
Quantum Mechanics (CASSCF, CASPT2, TD-‐DFT) High level calculaBon
ComputaFonal Requirements of biological systems
Ruiz-‐Barragan, S.; Morokuma, K.; Blancafort, L. J. Chem. Theory Comput. 2015, 11, 1585–1594.
Conical IntersecBon
Development of new SoZware
Preliminary Tests of the ImplementaFon
Energy Differen
ce (S
1-‐S 0)
in hartree
No. of MicroiteraBons cycle
Figure 1. VariaBon of the energy difference during the 1st macroiteraBon cycle
Further studies using more demanding systems are required to evaluate the performance of the implementaBon
Thymidine monophosphate (TMP) TEST SYSTEM