484
H. Hirao
this problem, we have applied DFT, QM/QM’, and QM/MM methods to systems
of varying sizes, i.e., homogeneous catalytic systems, enzymes, and MOFs. These
methods can provide invaluable microscopic and quantum mechanical insights and
thus serve as indispensable partners of experimental studies.
Acknowledgements The author thanks collaborators for fruitful collaborations and City University of Hong Kong (grant numbers 7200534 and 9610369) and JST-PRESTO (grant number
JPMJPR141B) for generous financial support.
References
1. Ortiz de Montellano PR (2005) CytochromeP450: structure, mechanism, and biochemistry, 3rd
edn. Kluwer Academic/Plenum Publishers, New York, NY
2. Meunier B, de Visser SP, Shaik S (2004) Chem Rev 104:3947–3980
3. Groves JT (1985) J Chem Educ 62:928–934
4. Sono M, Roach MP, Coulter ED, Dawson JH (1996) Chem Rev 96:2841–2887
5. Poulos TL (2014) Chem Rev 114:3919–3962
6. Solomon EI, Brunold TC, Davis MI, Kemsley JN, Lee SK, Lehnert N, Neese F, Skulan AJ,
Yang YS, Zhou J (2000) Chem Rev 100:235–350
7. Costas M, Mehn MP, Jensen MP, Que L Jr (2004) Chem Rev 104:939–986
8. Krebs C, Fujimori DG, Walsh CT, Bollinger JM Jr (2007) Acc Chem Res 40:484–492
9. Bollinger JM Jr, Krebs C (2007) Curr Opin Chem 11:151–158
10. Mukherjee A, Cranswick MA, Chakrabarti M, Paine TK, Fujisawa K, Münck E, Que L Jr
(2010) Inorg Chem 49:3618–3628
11. Oloo WN, Que L Jr (2015) Acc Chem Res 48:2612–2621
12. Nam W, Lee YM, Fukuzumi S (2014) Acc Chem Res 47:1146–1154
13. Nam W (2015) Acc Chem Res 48:2415–2423
14. Cho KB, Hirao H, Shaik S, Nam W (2016) Chem Soc Rev 45:1197–1210
15. Hohenberger J, Ray K, Meyer K (2012) Nature Commun 3: Article 720
16. Shaik S, Kumar D, de Visser SP, Altun A, Thiel W (2005) Chem Rev 105:2279–2328
17. Shaik S, Hirao H, Kumar D (2007) Acc Chem Res 40:532–542
18. Shaik S, Hirao H, Kumar D (2007) Nat Prod Rep 2007(24):533–552
19. Siegbahn PEM, Borowski T (2006) Acc Chem Res 39:729–738
20. Bassan A, Blomberg MRA, Borowski T, Siegbahn PEM (2006) J Inorg Biochem 100:727–743
21. Neese F (2017) Angew Chem Int Ed 56:11003–11010
22. Ye S, Geng CY, Shaik S, Neese F (2013) Phys Chem Chem Phys 15:8017–8030
23. de Visser SP, Rohde JU, Lee YM, Cho J, Nam W (2013) Coord Chem Rev 257:381–393
24. Hirao H, Thellamurege N, Zhang X (2014) Front Chem 2: Article 14
25. Kohn W, Sham LJ (1965) Phys Rev A 140:A1133–A1138
26. Seidl A, Görling A, Vogl P, Majewski JA, Levy M (1996) Phys Rev B 53:3764–3774
27. Ziegler T, Autschbach J (2005) Chem Rev 105:2695–2722
28. Harvey JN (2006) Annu Rep Prog Chem Sect C 102:203–224
29. Cramer CJ, Truhlar DG (2009) Phys Chem Chem Phys 11:10757–10760
30. Liu P, Houk KN (2011) Inorg Chim Acta 369:2–14
31. Sameera WMC, Maseras F (2012) Wiley Interdiscip Rev Comput Mol Sci 2:375–385
32. Blomberg MRA, Borowski T, Himo F, Liao RZ, Siegbahn PEM (2014) Chem Rev
114:3601–3658
33. Sakaki S (2015) Bull Chem Soc Jpn 88:889–938
34. Cheng GJ, Zhang X, Chung LW, Xu L, Wu YD (2015) J Am Chem Soc 137:1706–1725
35. Sperger T, Sanhueza IA, Kalvet I, Schoenebeck F (2015) Chem Rev 115:9532–9586
H. Hirao
this problem, we have applied DFT, QM/QM’, and QM/MM methods to systems
of varying sizes, i.e., homogeneous catalytic systems, enzymes, and MOFs. These
methods can provide invaluable microscopic and quantum mechanical insights and
thus serve as indispensable partners of experimental studies.
Acknowledgements The author thanks collaborators for fruitful collaborations and City University of Hong Kong (grant numbers 7200534 and 9610369) and JST-PRESTO (grant number
JPMJPR141B) for generous financial support.
References
1. Ortiz de Montellano PR (2005) CytochromeP450: structure, mechanism, and biochemistry, 3rd
edn. Kluwer Academic/Plenum Publishers, New York, NY
2. Meunier B, de Visser SP, Shaik S (2004) Chem Rev 104:3947–3980
3. Groves JT (1985) J Chem Educ 62:928–934
4. Sono M, Roach MP, Coulter ED, Dawson JH (1996) Chem Rev 96:2841–2887
5. Poulos TL (2014) Chem Rev 114:3919–3962
6. Solomon EI, Brunold TC, Davis MI, Kemsley JN, Lee SK, Lehnert N, Neese F, Skulan AJ,
Yang YS, Zhou J (2000) Chem Rev 100:235–350
7. Costas M, Mehn MP, Jensen MP, Que L Jr (2004) Chem Rev 104:939–986
8. Krebs C, Fujimori DG, Walsh CT, Bollinger JM Jr (2007) Acc Chem Res 40:484–492
9. Bollinger JM Jr, Krebs C (2007) Curr Opin Chem 11:151–158
10. Mukherjee A, Cranswick MA, Chakrabarti M, Paine TK, Fujisawa K, Münck E, Que L Jr
(2010) Inorg Chem 49:3618–3628
11. Oloo WN, Que L Jr (2015) Acc Chem Res 48:2612–2621
12. Nam W, Lee YM, Fukuzumi S (2014) Acc Chem Res 47:1146–1154
13. Nam W (2015) Acc Chem Res 48:2415–2423
14. Cho KB, Hirao H, Shaik S, Nam W (2016) Chem Soc Rev 45:1197–1210
15. Hohenberger J, Ray K, Meyer K (2012) Nature Commun 3: Article 720
16. Shaik S, Kumar D, de Visser SP, Altun A, Thiel W (2005) Chem Rev 105:2279–2328
17. Shaik S, Hirao H, Kumar D (2007) Acc Chem Res 40:532–542
18. Shaik S, Hirao H, Kumar D (2007) Nat Prod Rep 2007(24):533–552
19. Siegbahn PEM, Borowski T (2006) Acc Chem Res 39:729–738
20. Bassan A, Blomberg MRA, Borowski T, Siegbahn PEM (2006) J Inorg Biochem 100:727–743
21. Neese F (2017) Angew Chem Int Ed 56:11003–11010
22. Ye S, Geng CY, Shaik S, Neese F (2013) Phys Chem Chem Phys 15:8017–8030
23. de Visser SP, Rohde JU, Lee YM, Cho J, Nam W (2013) Coord Chem Rev 257:381–393
24. Hirao H, Thellamurege N, Zhang X (2014) Front Chem 2: Article 14
25. Kohn W, Sham LJ (1965) Phys Rev A 140:A1133–A1138
26. Seidl A, Görling A, Vogl P, Majewski JA, Levy M (1996) Phys Rev B 53:3764–3774
27. Ziegler T, Autschbach J (2005) Chem Rev 105:2695–2722
28. Harvey JN (2006) Annu Rep Prog Chem Sect C 102:203–224
29. Cramer CJ, Truhlar DG (2009) Phys Chem Chem Phys 11:10757–10760
30. Liu P, Houk KN (2011) Inorg Chim Acta 369:2–14
31. Sameera WMC, Maseras F (2012) Wiley Interdiscip Rev Comput Mol Sci 2:375–385
32. Blomberg MRA, Borowski T, Himo F, Liao RZ, Siegbahn PEM (2014) Chem Rev
114:3601–3658
33. Sakaki S (2015) Bull Chem Soc Jpn 88:889–938
34. Cheng GJ, Zhang X, Chung LW, Xu L, Wu YD (2015) J Am Chem Soc 137:1706–1725
35. Sperger T, Sanhueza IA, Kalvet I, Schoenebeck F (2015) Chem Rev 115:9532–9586