References
Sorted alphabetically
[Aquilanti2019]
Tunneling effects on reaction rates: https://doi.org/10.3389/fchem.2019.00380
[Becke1993]
[Beck2005]
Application of Fukui function: https://doi.org/10.1021/ci049687n
[Becker2009]
[Baerends1996]
ZORA reference: https://doi.org/10.1063/1.472460
[Bistoni2020]
Organic catalysis paper: https://dx.doi.org/10.1021/jacs.9b13725
[Cammi2005]
Review on implicit solvation models: https://doi.org/10.1021/cr9904009
[Cramer2004]
Essentials of Computational Chemistry: Theories and Models, 2nd Ed., ISBN-13 978-0470091821.
[Cossi1998]
CPCM original paper: https://doi.org/10.1021/jp9716997
[Ditchfield1973]
Initial GIAOs: https://doi.org/10.1080/00268977400100711
[Dmitriev2004]
CH3 radical A values: https://doi.org/10.1016/j.physb.2004.08.019
[Gazquez1994]
A classical paper on Fukui functions: https://doi.org/10.1021/ja00099a055
[Garst1971]
Naphthalene radical anion: https://doi.org/10.1021/ar50048a002
[Goerigk2011]
D3 dispersion correction: https://doi.org/10.1002/jcc.21759
[Gordy1966]
CH3 radical g values: https://doi.org/10.1063/1.1727825
[Grimme2003]
SCS-MP2: http://dx.doi.org/10.1063/1.1569242
[Grimme2006]
[Grimme2011]
Review on double-hybrids and spin-scaled double-hybrids: https://doi.org/10.1039/C0CP02984J
[Grimme2017]
D4 dispersion correction: https://doi.org/10.1063/1.4993215
[Grimme2017b]
GMTKN55 benchmark set: https://doi.org/10.1039/C7CP04913G
[Grimme2019]
XTB2 original paper: https://pubs.acs.org/doi/10.1021/acs.jctc.8b01176
[Grimme2021]
r2SCAN-3c reference: https://doi.org/10.1063/5.0040021
[Guo2012]
Reaction rates for Diels-Alder reactions: https://doi.org/10.1039/c2ob07079k
[Head-Gordon2008]
wB97x functional: https://doi.org/10.1063/1.2834918
[Helmich-Paris2021]
RIJCOSX reference: https://doi.org/10.1063/5.0058766
[Hess2002]
Raman activity: https://doi.org/10.1002/jcc.10089
[Hess1985]
DKH reference: https://doi.org/10.1103/PhysRevA.32.756
[Hobza2011]
S66 benchmark set: https://pubs.acs.org/doi/10.1021/ct2002946
[Horváth2016]
Theoretical ECD codeine: http://dx.doi.org/10.1016/j.saa.2015.11.002
[Iszak2019a]
CC for excited states: https://doi.org/10.1002/wcms.1445
[Iszak2019b]
DLPNO-STEOM: https://doi.org/10.1021/acs.jctc.9b00559
[Iszak2019c]
SOC with TD-DFT and phosphorescence: https://doi.org/10.1021/acs.jctc.8b00841
[Karplus1999]
Gaussian point charges: https://doi.org/10.1021/jp992097l
[Kirmse1971]
Carbene chemistry, 2nd Ed., ISBN 9780323161459.
[Komornicki1993]
[Kroll1974]
DKH reference: https://doi.org/10.1016/0003-4916(74)90333-9
[Martin2003]
Natural transition orbitals: https://doi.org/10.1063/1.1558471
[Martin2014]
Scaling for IR frequencies: https://dx.doi.org/10.1021/jp508422u
[Neese2001]
g tensor within DFT: https://doi.org/10.1063/1.1419058
[Neese2003]
[Neese2005]
Efficient SOC integrals: https://doi.org/10.1063/1.1829047
[Neese2011]
[Neese2013a]
[Neese2013b]
[Neese2015]
[Neese2016]
[Neese2018]
[Neese2020]
[Parr1988]
[Pulay1990]
Efficient GIAOs: https://doi.org/10.1021/ja00179a005
[Ryde2018]
ONIOM additive/subtractive schemes: https://doi.org/10.3389/fchem.2018.00089
[Sattler2017]
Hg2 dimer: Handbook of Nanophysics: Clusters and Fullerenes, cap. 3, pg 4., CRCPress, 2017.
[Shavit1985]
Methylene singlet-triplet gap and geometry: https://doi.org/10.1016/S0040-4020(01)96393-8
[Slater1951]
[Temps2009]
Azobenzene E/Z photoisomerization: https://doi.org/10.1021/ja906547d
[Truhlar2009]
SMD solvation: https://doi.org/10.1021/jp810292n
[Tully1993]
KIE on H-abstraction of methane: https://doi.org/10.1021/j100145a003
[Turro2010]
Excited state dynamics and SOC: Modern Molecular Photochemistry of Organic Molecules, University Science Books, 2010.
[Wang2014]
ZFS and lifetime of Ir(ppy)3: https://doi.org/10.1039/C3CP55438D
[Yang1984]
Fukui function original paper: https://doi.org/10.1021/ja00326a036
[Yersin2005]
Ir(ppy)3 crystal structure: https://doi.org/10.1021/cm0486767