Level of Theory and Solvent Effects on DASA Absorption Properties Prediction: Comparing TD-DFT, CASPT2 and NEVPT2

by Cristina García-Iriepa, Marco Marazzi
Published 2017-09-01

Effect of Protein Conformation and AMP Protonation State on Fireflies’ Bioluminescent Emission

by Cristina Garcia-Iriepa, Isabelle Navizet
Published 2019-04-01

Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems

by Romain Berraud-Pache, Cristina Garcia-Iriepa, Isabelle Navizet
Published 2018-04-01

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

by Aurélien de la Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, Jérôme Cuny, Patrizia Calaminici, Luis López-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R. Salahub, Andreas M. Köster
Published 2019-04-01