1:59 p.m., Sept. 3, 2010----Krzysztof Szalewicz, professor of physics, astronomy and chemistry at the University of Delaware, has been elected to membership in the International Academy of Quantum Molecular Science (IAQMS). The academy comprises an elite group of top researchers from around the world, including several Nobel Prize winners.
Quantum molecular science, which initially focused mostly on developing analytic theory, underwent a dramatic expansion in the 1960s when computer applications to problems of molecules became highly predictive. The field has continued to expand with advances in theory and computing power and is now referred to as “quantum chemistry,” “theoretical atomic and molecular physics,” “theoretical chemistry” and “computational chemistry.”
The field's applications include predictions of the stability of new materials and pathways to their synthesis, drug design, energy storage, control of chemical reactions, atmospheric and environmental chemistry, properties of ultracold matter, and properties of interstellar media -- the gas and dust that exists between the star systems in a galaxy.
Szalewicz is recognized by IAQMS for his important contributions in the areas of intermolecular forces, explicitly-correlated methods and exotic molecules.
He developed the approach called symmetry adaptation permutation theory (SAPT) and has applied it to calculate some of the most reliable intermolecular potentials -- the forces acting between molecules -- to date. One version of SAPT enables accurate predictions for molecular dimers (clusters composed of two molecules) containing up to about 100 atoms, several-times-larger systems than can be treated by competing methods. About 400 research groups worldwide now use the SAPT computer programs created by Szalewicz and his coworkers.
Recently, in Physical Review Letters, Szalewicz and his team reported new findings about helium that may lead to more accurate standards for measuring temperature and pressure. This study also characterizes the only bound state of the helium dimer, with the average interatomic separation of 47 angstroms, an order of magnitude more accurately than the best experiments.
In 2007 in Science, he reported a new method to “flush out” the hidden properties of water without the need for painstaking laboratory experiments. This first-principle simulation of water molecules -- based exclusively on the laws of quantum physics -- is expected to aid science and industry in biological investigations of protein folding and other life processes, to the design of the next generation of power plants.
The explicitly-correlated approaches developed by Szalewicz in the 1980s were later pursued by other researchers and became mainstream methods in computational chemistry. His studies of exotic molecules contributed to the determination of the mass of the neutrino -- an electrically neutral particle -- and established strict limits on the effectiveness of nuclear fusion catalyzed by negatively charged particles called muons.
Szalewicz has authored some 200 publications in physics and chemistry and is a fellow of the American Physical Society. As a member of the Franklin Institute's Committee on Science and the Arts, he organized the symposium on quantum computing held in April to honor the winners of the 2010 Benjamin Franklin Medal in Physics.
Article by Tracey Bryant
Photo by Ambre Alexander