共 50 条
- [41] Theoretical study of electron transfer mechanism in biological systems with a QM(MRSCI+DFT)/MM method SciDac 2007: Scientific Discovery Through Advanced Computing, 2007, 78 : U551 - U555
- [43] Developments and applications of a DFT QM/MM free energy method for simulation of chemical reactions in enzymes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : C89 - C89
- [45] Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study Journal of Molecular Modeling, 2012, 18 : 525 - 531
- [46] Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods Journal of Molecular Modeling, 2013, 19 : 2329 - 2334
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- [49] QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution Theoretical Chemistry Accounts, 2018, 137