Combined QM/MM and Ab initio molecular dynamics modeling of homogeneous catalysis

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Department of Chemistry, University of Calgary, 2500 University Drive N.W., Calgary, Alta. T2N 1N4, Canada ^{[1
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ACS Symp Ser | / 173-186期

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[1] Towards more realistic molecular modeling of homogeneous catalysis by density functional theory: Combined QM/MM and ab initio molecular dynamics.
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