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