SH/DFT has been developed mainly for the treatment of large systems, for
which wavefunction-based methods are computationally too expensive. It is possible, however, to find a series of investigations for photoreactions of small molecules
(see Table 2), which has been useful to gauge the quality of these simulations.
Table 2 Survey of case studies with SH/DFT
System
Method Refs.
System
Method
Refs.
Basic processes in small molecules
Systems of biological interest
Pyrrole, imidazole,
furan
TDDFT [80,
89,
144]
Diphenyldibenzofulvene
SDKS
[63]
Pyrazine
TDDFT [81,
145]
Riboflavin
TDDFT
[146]
Pyrrole
ROKS
[147] Kynurenine
TDDFT
[129]
CH 2 ¼NH
ROKS
[68]
Adenine
TDDFT
[35,
148]
CH 2 ¼NH 2
+
TDA,
SDKS
[79,
149]
Adenine gas and in water
TDDFTB [133]
CH 2 Cl–CF 3
TDDFT [150] Guanine, cytosine, uracil,
ROKS
[66,
151–
153]
Oxyrane
TDA
[123] Guanine-cytosine pairs
ROKS
[154]
Indole in water
TDDFT [155] Protonated tryptophan
TDA
[156]
O(
3
P) + C 2 H 2 (ISC)
ΔUDFT [157] Acetylphenylalaninylamide TDDFT
[158]
Photoinduced proton transfer,
isomerization
Systems of interest for materials sciences,
surfaces
Hydroxyquinoline-NH 3 TDA
[159] Carbon nanotubes
SDKS
[160,
161]
Methylformamide
dimer
TDDFT [127] Graphene
SDKS
[162]
Bridged azobenzene
ROKS
[163] Cd 33 Se 33 , Si 29 H 24 (quantum dot)
SDKS
[23,
149]
Azobenzene gas and in
water
ROKS
[164] NO/Au(111)
SDKS
[64,
136]
Azobenzene, stilbene
SDKS
[165] Pentacene crystal
SDKS
[61]
Diphenydibenzofulvene SDKS
[63]
Pentacene/C 60
SDKS
[166]
Catalysis
Reviews
Cr(CO) 6
TDDFT [167] Nonadiabatic phenomena
[8,
126,
168]
Ru (II) trisbipyridine in
water
TDA
[169] Surface hopping
[11,
138,
170]
Chromophore-TiO 2
SDKS
[134] Dynamics/TDDFT
[20,
171]
Water splitting on GaN SDKS
[172] DFT excited states
[54,
55,
173]
Surface Hopping Dynamics with DFT Excited States
435