560 citations · 3.5k across the 52 of their papers we have counts for
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Ab initio molecular dynamics with nuclear quantum effects at classical cost: ring polymer contraction for density functional theory
Ondrej Marsalek, Thomas E. Markland
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of…
Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations
Aaron Kelly, Nora Brackbill, Thomas E. Markland
In this article we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the genera…
Quantum delocalization of protons in the hydrogen bond network of an enzyme active site
Lu Wang, Stephen D. Fried, Steven G. Boxer +1
Enzymes utilize protein architectures to create highly specialized structural motifs that can greatly enhance the rates of complex chemical transformations. Here we use experiments…