38. Deeth RJ, Anastasi AE, Wilcockson MJ (2010) An in silico design tool for Fe(II) spin
crossover and light-induced excited spin state-trapped complexes. J Am Chem Soc
132:6876–6877
39. Deeth RJ (2016) Molecular discovery in spin crossover. In: Swart M, Costas M (eds) Spin
states in biochemistry and inorganic chemistry: influence on structure and reactivity. Wiley,
Chichester, pp 85–102
40. Improta R, Santoro F, Blancafort L (2016) Quantum mechanical studies on the photophysics
and the photochemistry of nucleic acids and nucleobases. Chem Rev 116:3540–3593. https://
doi.org/10.1021/acs.chemrev.5b00444
41. Blancafort L (2014) Photochemistry and photophysics at extended seams of conical intersection. ChemPhysChem 15:3166–3181. https://doi.org/10.1002/cphc.201402359
42. Matsika S, Krause P (2011) Nonadiabatic events and conical intersections. Ann Rev Phys
Chem 62:621–643. https://doi.org/10.1146/annurev-physchem-032210-103450
43. Matsika S, Yarkony DR (2002) Spin-orbit coupling and conical intersections. IV. A
perturbative determination of the electronic energies, derivative couplings and a rigorous
diabatic representation near a conical intersection. The general case. J Phys Chem B
106:8108–8116. https://doi.org/10.1021/jp020396w
44. Harvey JN, Aschi M, Schwarz H, Koch W (1998) The singlet and triplet states of phenyl
cation. A hybrid approach for locating minimum energy crossing points between
non-interacting potential energy surfaces. Theor Chem Accounts 99:95–99
45. Bearpark MJ, Robb MA, Schlegel HB (1994) A direct method for the location of the lowest
energy point on a potential surface crossing. Chem Phys Lett 223:269–274. https://doi.org/10.
1016/0009-2614(94)00433-1
46. Gaggioli CA, Belpassi L, Tarantelli F, Harvey JN, Belanzoni P (2018) Spin-forbidden
reactions: adiabatic transition states using spin-orbit coupled density functional theory.
Chem Eur J 24:5006–5015. https://doi.org/10.1002/chem.201704608
47. Zhu Q, Materer NF (2010) Singlet–triplet spin–orbit coupling and crossing probability for the
single-dimer cluster model of a Si(1 0 0) surface. Chem Phys Lett 496:270–275. https://doi.
org/10.1016/j.cplett.2010.07.055
48. Takayanagi T, Nakatomi T (2018) Automated reaction path searches for spin-forbidden
reactions. J Comput Chem 39:1319–1326. https://doi.org/10.1002/jcc.25202
49. Harabuchi Y, Hatanaka M, Maeda S (2019) Exploring approximate geometries of minimum
energy conical intersections by TDDFT calculations. Chem Phys Lett X 2:100007. https://doi.
org/10.1016/j.cpletx.2019.100007
50. Merlini ML, Britovsek GJP, Swart M, Belanzoni P (2018) Understanding the catalase-like
activity of a bio-inspired manganese(II) complex with a pentadentate NSNSN ligand framework. A computational insight into the mechanism. ACS Catal 8:2944–2958. https://doi.org/
10.1021/acscatal.7b03559
51. Cho K-B, Hirao H, Shaik S, Nam W (2016) To rebound or dissociate? This is the mechanistic
question in C–H hydroxylation by heme and nonheme metal–oxo complexes. Chem Soc Rev
45:1197–1210. https://doi.org/10.1039/c5cs00566c
52. Assmann M, Weinacht T, Matsika S (2016) Surface hopping investigation of the relaxation
dynamics in radical cations. J Chem Phys 144:034301. https://doi.org/10.1063/1.4939842
53. Tully JC (1990) Molecular dynamics with electronic transitions. J Chem Phys 93:1061–1071.
https://doi.org/10.1063/1.459170
54. Mai S, Marquetand P, González L (2018) Nonadiabatic dynamics: the SHARC approach.
WIREs Comput Mol Sci. https://doi.org/10.1002/wcms.1370
55. Gaggioli CA, Belpassi L, Tarantelli F, Zuccaccia D, Harvey JN, Belanzoni P (2016) Dioxygen
insertion into the gold(I)–hydride bond: spin orbit coupling effects in the spotlight for
oxidative addition. Chem Sci 7:7034–7039. https://doi.org/10.1039/C6SC02161A
56. Yang B, Gagliardi L, Truhlar DG (2018) Transition states of spin-forbidden reactions. Phys
Chem Chem Phys 20:4129–4136. https://doi.org/10.1039/c7cp07227a
218
M. Swart
crossover and light-induced excited spin state-trapped complexes. J Am Chem Soc
132:6876–6877
39. Deeth RJ (2016) Molecular discovery in spin crossover. In: Swart M, Costas M (eds) Spin
states in biochemistry and inorganic chemistry: influence on structure and reactivity. Wiley,
Chichester, pp 85–102
40. Improta R, Santoro F, Blancafort L (2016) Quantum mechanical studies on the photophysics
and the photochemistry of nucleic acids and nucleobases. Chem Rev 116:3540–3593. https://
doi.org/10.1021/acs.chemrev.5b00444
41. Blancafort L (2014) Photochemistry and photophysics at extended seams of conical intersection. ChemPhysChem 15:3166–3181. https://doi.org/10.1002/cphc.201402359
42. Matsika S, Krause P (2011) Nonadiabatic events and conical intersections. Ann Rev Phys
Chem 62:621–643. https://doi.org/10.1146/annurev-physchem-032210-103450
43. Matsika S, Yarkony DR (2002) Spin-orbit coupling and conical intersections. IV. A
perturbative determination of the electronic energies, derivative couplings and a rigorous
diabatic representation near a conical intersection. The general case. J Phys Chem B
106:8108–8116. https://doi.org/10.1021/jp020396w
44. Harvey JN, Aschi M, Schwarz H, Koch W (1998) The singlet and triplet states of phenyl
cation. A hybrid approach for locating minimum energy crossing points between
non-interacting potential energy surfaces. Theor Chem Accounts 99:95–99
45. Bearpark MJ, Robb MA, Schlegel HB (1994) A direct method for the location of the lowest
energy point on a potential surface crossing. Chem Phys Lett 223:269–274. https://doi.org/10.
1016/0009-2614(94)00433-1
46. Gaggioli CA, Belpassi L, Tarantelli F, Harvey JN, Belanzoni P (2018) Spin-forbidden
reactions: adiabatic transition states using spin-orbit coupled density functional theory.
Chem Eur J 24:5006–5015. https://doi.org/10.1002/chem.201704608
47. Zhu Q, Materer NF (2010) Singlet–triplet spin–orbit coupling and crossing probability for the
single-dimer cluster model of a Si(1 0 0) surface. Chem Phys Lett 496:270–275. https://doi.
org/10.1016/j.cplett.2010.07.055
48. Takayanagi T, Nakatomi T (2018) Automated reaction path searches for spin-forbidden
reactions. J Comput Chem 39:1319–1326. https://doi.org/10.1002/jcc.25202
49. Harabuchi Y, Hatanaka M, Maeda S (2019) Exploring approximate geometries of minimum
energy conical intersections by TDDFT calculations. Chem Phys Lett X 2:100007. https://doi.
org/10.1016/j.cpletx.2019.100007
50. Merlini ML, Britovsek GJP, Swart M, Belanzoni P (2018) Understanding the catalase-like
activity of a bio-inspired manganese(II) complex with a pentadentate NSNSN ligand framework. A computational insight into the mechanism. ACS Catal 8:2944–2958. https://doi.org/
10.1021/acscatal.7b03559
51. Cho K-B, Hirao H, Shaik S, Nam W (2016) To rebound or dissociate? This is the mechanistic
question in C–H hydroxylation by heme and nonheme metal–oxo complexes. Chem Soc Rev
45:1197–1210. https://doi.org/10.1039/c5cs00566c
52. Assmann M, Weinacht T, Matsika S (2016) Surface hopping investigation of the relaxation
dynamics in radical cations. J Chem Phys 144:034301. https://doi.org/10.1063/1.4939842
53. Tully JC (1990) Molecular dynamics with electronic transitions. J Chem Phys 93:1061–1071.
https://doi.org/10.1063/1.459170
54. Mai S, Marquetand P, González L (2018) Nonadiabatic dynamics: the SHARC approach.
WIREs Comput Mol Sci. https://doi.org/10.1002/wcms.1370
55. Gaggioli CA, Belpassi L, Tarantelli F, Zuccaccia D, Harvey JN, Belanzoni P (2016) Dioxygen
insertion into the gold(I)–hydride bond: spin orbit coupling effects in the spotlight for
oxidative addition. Chem Sci 7:7034–7039. https://doi.org/10.1039/C6SC02161A
56. Yang B, Gagliardi L, Truhlar DG (2018) Transition states of spin-forbidden reactions. Phys
Chem Chem Phys 20:4129–4136. https://doi.org/10.1039/c7cp07227a
218
M. Swart