FR
IT
DE
Interdisciplinary Molecular and Materials Sciences.
Physics
... Neutron facility...
Chemistry
... predict molecular properties, optimize molecular structures, and simulate chemical reactions.. Spectroscopy Predictions.. Reactivity Studies...
Biology
... biochemical pathways... drug design...
Materials
... structure... catalyst...
Computer and Data Sciences
.. database, machine learning.. supercomputing... AI... molecular modeling and simulations, including quantum chemistry calculations.
Mathematics
ab initio... geometry optimizations...
+
Computations and Calculations Completed
+
Optimized stuctures
+
Research fellows and collaborators
+
Publications
Review our Publications.
A sample of our research publications
A Quantitative Scale for the Extent of Conjugation of Substituted OlefinesJournal of Physical Chemistry A 2009
Atomic and vibrational origins of mechanical toughness in bioactive cement during settingNature Communications 2015
Atomic and vibrational origins of mechanical toughness in bioactive cement during settingNature Communications 2015
