We present the implementation of excited state Born–Oppenheimer molecular dynamics (BOMD) using a polarizable QM/MM approach based on a time-dependent density functional theory (TDDFT) formulation and the AMOEBA force field. The implementation relies on an interface between Tinker and Gaussian software and it uses an algorithm for the calculation of QM/MM energy and forces which scales linearly with the number of MM atoms.
Congratulations to our Ph.D. students Noemi Poma, Federico Vivaldi and Andrea Bonini for their scientific publication entitled “A graphenic and potentiometric sensor for monitoring the growth of bacterial biofilms” in the journal “Sensors and Actuators B: Chemical”. Biofilm development on surfaces represents one of the most challenging issues in the medical field.
Congratulations to our Ph.D. students Federico Vivaldi, Delio Santalucia, Noemi Poma and Andrea Bonini for their scientific publication entitled “A voltammetric pH sensor for food and biological matrices” in the journal “Sensors and Actuators B: Chemical”. Measurement of pH is of fundamental importance in a wide range of environmental, biological and industrial applications.
Congratulations to our Ph.D. student Andrea Cesari for his scientific publication entitled “2-Methyl-β-cyclodextrin grafted ammonium chitosan: synergistic effects of cyclodextrin host and polymer backbone in the interaction with amphiphilic prednisolone phosphate salt as revealed by NMR spectroscopy” in the journal “International Journal of Pharmaceutics”.