-
University of Girona (UdG) - Institute of Computational Chemistry and Catalysis (IQCC) | Spain | 3 months ago
next-generation computational approaches to understand, predict, and engineer highly reactive intermediates in enzymatic catalysis. By combining quantum chemistry, molecular dynamics simulations, machine
-
phonon eigenvalues and transport properties using computational methods (density-functional theory, molecular dynamics, and finite-element simulation). It predicts the intrinsic phononic features
Searches related to molecular simulation
Enter an email to receive alerts for molecular-simulation positions in computer-science