Applications of Computational Chemistry to Selected Problems …
485
36. Eisenstein O, Milani J, Perutz RN (2017) Chem Rev 117:8710–8753
37. Hopmann KH (2018) Int J Quantum Chem 115:1232–1249
38. Guan J, Zari´ c SD, Brothers EN, Hall MB (2018) Int J Quantum Chem 2018(118):e25605
39. Schultz NE, Zhao Y, Truhlar DG (2005) J Phys Chem A 109:11127–11143
40. Bühl M, Kabrede H (2006) J Chem Theory Comput 2:1282–1290
41. Furche F, Perdew JP (2006) J Chem Phys 124:044103
42. Weymuth T, Couzijn EPA, Chen P, Reiher M (2014) J Chem Theory Comput 10:3092–3103
43. Sousa SF, Fernandes PA, Ramos MJ (2007) J Phys Chem A 111:10439–10452
44. Cohen AJ, Mori-Sánchez P, Yang W (2011) Chem Rev 112:289–320
45. Verma P, Varga Z, Klein JEMN, Cramer CJ, Que L Jr, Truhlar DG (2017) Phys Chem Chem
Phys 19:13049–13069
46. Grimme S (2011) Wiley Interdiscip Rev Comput Mol Sci 1:211–228
47. Senn HM, Thiel W (2009) Angew Chem Int Ed 48:1198–1229
48. Lonsdale R, Harvey JN, Mulholland AJ (2012) Chem Soc Rev 41:3025–3038
49. Quesne MG, Borowski T, de Visser SP (2015) Chem Eur J 22:2562–2581
50. Chung LW, Hirao H, Li X, Morokuma K (2012) Wiley Interdiscip Rev Comput Mol Sci
2:327–350
51. Chung LW, Sameera WMC, Ramozzi R, Page AJ, Hatanaka M, Petrova GP, Harris TV, Li X,
Ke Z, Liu F, Li HB, Ding L, Morokuma K (2015) Chem Rev 115:5678–5796
52. Hirao H, Xu K, Chuanprasit P, Moeljadi AMP, Morokuma K (2017) Key concepts and applications of ONIOM method. In: Tunon I, Moliner V (eds) Simulating enzyme reactivity: computational methods in enzyme catalysis. The Royal Society of Chemistry, Cambridge, pp 245–293
53. Wu C, Yue G, Nielsen CDT, Xu K, Hirao H, Zhou J (2016) J Am Chem Soc 138:742–745
54. Pooi B, Lee J, Choi K, Hirao H, Hong SH (2014) J Org Chem 79:9231–9245
55. Gazi S, Ng WKH, Ganguly R, Moeljadi AMP, Hirao H, Soo HS (2015) Chem Sci 6:7130–7142
56. Gazi S, Ðoki´ c M, Moeljadi AMP, Ganguly R, Hirao H, Soo HS (2017) ACS Catal 7:4682–4691
57. Zakzeski J, Bruijnincx PCA, Jongerius AL, Weckhuysen BM (2010) Chem Rev 110:3552–3599
58. Sun Z, Fridrich B, de Santi A, Elangovan S, Barta K (2018) Chem Rev 118:614–678
59. Xu H, Yang P, Chuanprasit P, Hirao H, Zhou JS (2015) Angew Chem Int Ed 54:5112–5116
60. Yang P, Lim LH, Chuanprasit P, Hirao H, Zhou JS (2016) Angew Chem Int Ed 55:12083–12087
61. Hirao H, Cheong ZH, Wang X (2012) J Phys Chem B 116:7787–7794
62. Hirao H, Chuanprasit P, Cheong YY, Wang X (2013) Chem Eur J 19:7361–7369
63. Hirao H, Thellamurege NM, Chuanprasit P, Xu K (2013) Int J Mol Sci 14:24692–24705
64. Hirao H, Chuanprasit P (2015) Chem Phys Lett 621:188–192
65. Chuanprasit P, Goh SH, Hirao H (2015) ACS Catal 5:2952–2960
66. Yoshimoto FK, Guengerich FP (2014) J Am Chem Soc 136:15016–15025
67. Xu K, Wang Y, Hirao H (2015) ACS Catal 5:4175–4179
68. Ghosh D, Griswold J, Erman M, Pangborn W (2009) Nature 457:219–223
69. Hirao H (2011) Chem Lett 40:1179–1181
70. Thellamurege N, Hirao H (2013) Molecules 18:6782–6791
71. Thellamurege N, Hirao H (2014) J Phys Chem B 118:2084–2092
72. Hirao H, Morokuma K (2009) J Am Chem Soc 131:17206–17214
73. Hirao H, Morokuma K (2010) J Am Chem Soc 132:17901–17909
74. Hirao H, Morokuma K (2010) J Phys Chem Lett 1:901–905
75. Hirao H, Morokuma K (2011) J Am Chem Soc 133:14550–14553
76. Hirao H, Morokuma K (2011) Yakugaku Zasshi – J Pharm Soc Jpn 131:1151–1161
77. Hirao H (2011) J Phys Chem B 115:11278–11285
78. Xu K, Hirao H (2018) Phys Chem Chem Phys 20:18938–18948
79. Dobbek H, Gremer L, Kiefersauer R, Huber R, Meyer O (2002) Proc Natl Acad Sci USA
99:15971–15976
80. Siegbahn PEM, Shestakov AF (2005) J Comput Chem 26:888–898
81. Hofmann M, Kassube JK, Graf T (2005) J Biol Inorg Chem 10:490–495
82. Stein BW, Kirk ML (2014) Chem Commun 50:1104–1106
485
36. Eisenstein O, Milani J, Perutz RN (2017) Chem Rev 117:8710–8753
37. Hopmann KH (2018) Int J Quantum Chem 115:1232–1249
38. Guan J, Zari´ c SD, Brothers EN, Hall MB (2018) Int J Quantum Chem 2018(118):e25605
39. Schultz NE, Zhao Y, Truhlar DG (2005) J Phys Chem A 109:11127–11143
40. Bühl M, Kabrede H (2006) J Chem Theory Comput 2:1282–1290
41. Furche F, Perdew JP (2006) J Chem Phys 124:044103
42. Weymuth T, Couzijn EPA, Chen P, Reiher M (2014) J Chem Theory Comput 10:3092–3103
43. Sousa SF, Fernandes PA, Ramos MJ (2007) J Phys Chem A 111:10439–10452
44. Cohen AJ, Mori-Sánchez P, Yang W (2011) Chem Rev 112:289–320
45. Verma P, Varga Z, Klein JEMN, Cramer CJ, Que L Jr, Truhlar DG (2017) Phys Chem Chem
Phys 19:13049–13069
46. Grimme S (2011) Wiley Interdiscip Rev Comput Mol Sci 1:211–228
47. Senn HM, Thiel W (2009) Angew Chem Int Ed 48:1198–1229
48. Lonsdale R, Harvey JN, Mulholland AJ (2012) Chem Soc Rev 41:3025–3038
49. Quesne MG, Borowski T, de Visser SP (2015) Chem Eur J 22:2562–2581
50. Chung LW, Hirao H, Li X, Morokuma K (2012) Wiley Interdiscip Rev Comput Mol Sci
2:327–350
51. Chung LW, Sameera WMC, Ramozzi R, Page AJ, Hatanaka M, Petrova GP, Harris TV, Li X,
Ke Z, Liu F, Li HB, Ding L, Morokuma K (2015) Chem Rev 115:5678–5796
52. Hirao H, Xu K, Chuanprasit P, Moeljadi AMP, Morokuma K (2017) Key concepts and applications of ONIOM method. In: Tunon I, Moliner V (eds) Simulating enzyme reactivity: computational methods in enzyme catalysis. The Royal Society of Chemistry, Cambridge, pp 245–293
53. Wu C, Yue G, Nielsen CDT, Xu K, Hirao H, Zhou J (2016) J Am Chem Soc 138:742–745
54. Pooi B, Lee J, Choi K, Hirao H, Hong SH (2014) J Org Chem 79:9231–9245
55. Gazi S, Ng WKH, Ganguly R, Moeljadi AMP, Hirao H, Soo HS (2015) Chem Sci 6:7130–7142
56. Gazi S, Ðoki´ c M, Moeljadi AMP, Ganguly R, Hirao H, Soo HS (2017) ACS Catal 7:4682–4691
57. Zakzeski J, Bruijnincx PCA, Jongerius AL, Weckhuysen BM (2010) Chem Rev 110:3552–3599
58. Sun Z, Fridrich B, de Santi A, Elangovan S, Barta K (2018) Chem Rev 118:614–678
59. Xu H, Yang P, Chuanprasit P, Hirao H, Zhou JS (2015) Angew Chem Int Ed 54:5112–5116
60. Yang P, Lim LH, Chuanprasit P, Hirao H, Zhou JS (2016) Angew Chem Int Ed 55:12083–12087
61. Hirao H, Cheong ZH, Wang X (2012) J Phys Chem B 116:7787–7794
62. Hirao H, Chuanprasit P, Cheong YY, Wang X (2013) Chem Eur J 19:7361–7369
63. Hirao H, Thellamurege NM, Chuanprasit P, Xu K (2013) Int J Mol Sci 14:24692–24705
64. Hirao H, Chuanprasit P (2015) Chem Phys Lett 621:188–192
65. Chuanprasit P, Goh SH, Hirao H (2015) ACS Catal 5:2952–2960
66. Yoshimoto FK, Guengerich FP (2014) J Am Chem Soc 136:15016–15025
67. Xu K, Wang Y, Hirao H (2015) ACS Catal 5:4175–4179
68. Ghosh D, Griswold J, Erman M, Pangborn W (2009) Nature 457:219–223
69. Hirao H (2011) Chem Lett 40:1179–1181
70. Thellamurege N, Hirao H (2013) Molecules 18:6782–6791
71. Thellamurege N, Hirao H (2014) J Phys Chem B 118:2084–2092
72. Hirao H, Morokuma K (2009) J Am Chem Soc 131:17206–17214
73. Hirao H, Morokuma K (2010) J Am Chem Soc 132:17901–17909
74. Hirao H, Morokuma K (2010) J Phys Chem Lett 1:901–905
75. Hirao H, Morokuma K (2011) J Am Chem Soc 133:14550–14553
76. Hirao H, Morokuma K (2011) Yakugaku Zasshi – J Pharm Soc Jpn 131:1151–1161
77. Hirao H (2011) J Phys Chem B 115:11278–11285
78. Xu K, Hirao H (2018) Phys Chem Chem Phys 20:18938–18948
79. Dobbek H, Gremer L, Kiefersauer R, Huber R, Meyer O (2002) Proc Natl Acad Sci USA
99:15971–15976
80. Siegbahn PEM, Shestakov AF (2005) J Comput Chem 26:888–898
81. Hofmann M, Kassube JK, Graf T (2005) J Biol Inorg Chem 10:490–495
82. Stein BW, Kirk ML (2014) Chem Commun 50:1104–1106