Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections
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A biomimetic four-helix bundle with a binuclear active site (DF1), bearing Zn, Mn or Fe as transition metals, has been synthesized and characterized. The carboxylate bridged binuclear motif of DF1 resembles the active site of numerous binuclear enzymes, su ...
A review; time and length scales accessible to ab initio mol. dynamics simulations are necessarily limited. This is the price one pays for an "in principle" unbiased description of chem. reactivity. We address the problem of times scales focusing on the de ...