284
D. Escudero
32. Yarkony DR (2012) Nonadiabatic quantum chemistry—past, present and future. Chem Rev
112:481–498
33. Wagenknecht PS, Ford PC (2011) Metal centered ligand field excited states: their roles in the
design and performance of transition metal based photochemical molecular devices. Coord
Chem Rev 255:591–616
34. Durham B, Caspar JV, Nagle JK, Meyer TJ (1982) Photochemistry of tris (2, 2 -bipyridine)
Ruthenium(2+) ion. J Am Chem Soc 104:4803–4810
35. Sajoto T, Djurovich PI, Tamayo AB, Oxgaard J, Goddard WA III, Thompson ME (2009)
Temperature dependence of blue phosphorescent cyclometalated Ir(III) complexes. J Am
Chem Soc 131:9813–9822
36. Escudero D (2016) Quantitative prediction of photoluminescence quantum yields of phosphors from first principles. Chem Sci 7:1262–1267
37. Zhang X, Jacquemin D, Peng Q, Shuai Z, Escudero D (2018) General approach to compute
phosphorescent OLED efficiency. J Phys Chem C 122:6340–6347
38. Mai S, Marquetand P, González L (2015) A general method to describe intersystem crossing
dynamics in trajectory surface hopping. Int J Quantum Chem 115:1215–1231
39. Cui G, Thiel W (2014) Generalized trajectory surface-hopping method for internal conversion
and intersystem crossing. J Chem Phys 141:124101
40. Crespo-Otero R, Barbatti M (2018) Recent advances and perspectives on nonadiabatic mixed
quantum-classical dynamics. Chem Rev 118:7026–7068
41. Morzan UN, Alonso de Armiño DJ, Foglia NO, Ramírez F, González Lebrero MC, Scherlis
DA, Estrín DA (2018) Spectroscopy in complex environments from QM–MM Simulations.
Chem Rev 118:4071–4113
42. Mennucci B (2012) Polarizable continuum model. WIREs Comput Mol Sci 2:386–404
43. Barboza Formiga AL, Vancoillie S, Pierloot K (2013) Electronic spectra of N-heterocyclic
pentacyanoferrate(II) complexes in different solvents, studied by multiconfigurational perturbation theory. Inorg Chem 52:10653–10663
44. Caricato M, Mennucci B, Tomasi J, Ingrosso F, Cammi R, Corni S, Scalmani G (2006)
Formation and relaxation of excited states in solution: a new time dependent polarizable
continuum model based on time dependent density functional theory. J Phys Chem 124:124520
45. Improta R, Barone V, Scalmani G, Frisch MJ (2006) A state-specific polarizable continuum
model time dependent density functional theory method for excited state calculations in
solution. J Phys Chem 125:054103
46. Sisto A, Glowacki DR, Martinez TD (2014) Ab initio nonadiabatic dynamics of multichromophore complexes: a scalable graphical-processing-unit-accelerated exciton framework.
Acc Chem Res 47:2857–2866
47. Curutchet C, Muñoz-Losa A, Monti S, Kongsted J, Scholes GD, Mennucci B (2009) Electronic
energy transfer in condensed phase studied by a polarizable QM/MM model. J Chem Theory
Comput 5:1838–1848
48. Jacob CR, Neugebauer J (2014) Subsystem density-functional theory. WIREs Comput Mol
Sci 4:325–362
49. Andersson K, Malmqvist PA, Roos BO (1992) Second-order perturbation theory with a complete active space self-consistent field reference function. J Chem Phys 96:1218
50. Malmqvist PA, Pierloot K, Shahi ARM, Cramer JC, Gagliardi L (2008) The restricted active
space followed by second-order perturbation theory method: theory and application to the
study of CuO 2 and Cu 2 O 2 systems. J Chem Phys 128:204109
51. Pierloot K (2011) Transition metals compounds: outstanding challenges for multiconfigurational methods. Int J Quantum Chem 111:3291–3301
52. Rado´ n M, Drablik G (2018) Spin states and other ligand-field states of aqua complexes
revisited with multireference ab Initio calculations including solvation effects. J Chem Theory
Comput 14:4010–4027
53. Stein CJ, Reiher M (2016) Automated selection of active orbital spaces. J Chem Theory
Comput 12:1760–1771
D. Escudero
32. Yarkony DR (2012) Nonadiabatic quantum chemistry—past, present and future. Chem Rev
112:481–498
33. Wagenknecht PS, Ford PC (2011) Metal centered ligand field excited states: their roles in the
design and performance of transition metal based photochemical molecular devices. Coord
Chem Rev 255:591–616
34. Durham B, Caspar JV, Nagle JK, Meyer TJ (1982) Photochemistry of tris (2, 2 -bipyridine)
Ruthenium(2+) ion. J Am Chem Soc 104:4803–4810
35. Sajoto T, Djurovich PI, Tamayo AB, Oxgaard J, Goddard WA III, Thompson ME (2009)
Temperature dependence of blue phosphorescent cyclometalated Ir(III) complexes. J Am
Chem Soc 131:9813–9822
36. Escudero D (2016) Quantitative prediction of photoluminescence quantum yields of phosphors from first principles. Chem Sci 7:1262–1267
37. Zhang X, Jacquemin D, Peng Q, Shuai Z, Escudero D (2018) General approach to compute
phosphorescent OLED efficiency. J Phys Chem C 122:6340–6347
38. Mai S, Marquetand P, González L (2015) A general method to describe intersystem crossing
dynamics in trajectory surface hopping. Int J Quantum Chem 115:1215–1231
39. Cui G, Thiel W (2014) Generalized trajectory surface-hopping method for internal conversion
and intersystem crossing. J Chem Phys 141:124101
40. Crespo-Otero R, Barbatti M (2018) Recent advances and perspectives on nonadiabatic mixed
quantum-classical dynamics. Chem Rev 118:7026–7068
41. Morzan UN, Alonso de Armiño DJ, Foglia NO, Ramírez F, González Lebrero MC, Scherlis
DA, Estrín DA (2018) Spectroscopy in complex environments from QM–MM Simulations.
Chem Rev 118:4071–4113
42. Mennucci B (2012) Polarizable continuum model. WIREs Comput Mol Sci 2:386–404
43. Barboza Formiga AL, Vancoillie S, Pierloot K (2013) Electronic spectra of N-heterocyclic
pentacyanoferrate(II) complexes in different solvents, studied by multiconfigurational perturbation theory. Inorg Chem 52:10653–10663
44. Caricato M, Mennucci B, Tomasi J, Ingrosso F, Cammi R, Corni S, Scalmani G (2006)
Formation and relaxation of excited states in solution: a new time dependent polarizable
continuum model based on time dependent density functional theory. J Phys Chem 124:124520
45. Improta R, Barone V, Scalmani G, Frisch MJ (2006) A state-specific polarizable continuum
model time dependent density functional theory method for excited state calculations in
solution. J Phys Chem 125:054103
46. Sisto A, Glowacki DR, Martinez TD (2014) Ab initio nonadiabatic dynamics of multichromophore complexes: a scalable graphical-processing-unit-accelerated exciton framework.
Acc Chem Res 47:2857–2866
47. Curutchet C, Muñoz-Losa A, Monti S, Kongsted J, Scholes GD, Mennucci B (2009) Electronic
energy transfer in condensed phase studied by a polarizable QM/MM model. J Chem Theory
Comput 5:1838–1848
48. Jacob CR, Neugebauer J (2014) Subsystem density-functional theory. WIREs Comput Mol
Sci 4:325–362
49. Andersson K, Malmqvist PA, Roos BO (1992) Second-order perturbation theory with a complete active space self-consistent field reference function. J Chem Phys 96:1218
50. Malmqvist PA, Pierloot K, Shahi ARM, Cramer JC, Gagliardi L (2008) The restricted active
space followed by second-order perturbation theory method: theory and application to the
study of CuO 2 and Cu 2 O 2 systems. J Chem Phys 128:204109
51. Pierloot K (2011) Transition metals compounds: outstanding challenges for multiconfigurational methods. Int J Quantum Chem 111:3291–3301
52. Rado´ n M, Drablik G (2018) Spin states and other ligand-field states of aqua complexes
revisited with multireference ab Initio calculations including solvation effects. J Chem Theory
Comput 14:4010–4027
53. Stein CJ, Reiher M (2016) Automated selection of active orbital spaces. J Chem Theory
Comput 12:1760–1771