References#
Sorted alphabetically#
[Ahlrichs2005]#
def2 basis sets: https://doi.org/10.1039/B508541A
[Aquilanti2019]#
Tunneling effects on reaction rates: https://doi.org/10.3389/fchem.2019.00380
[Ayers2016]#
MBIS charges: https://doi.org/10.1021/acs.jctc.6b00456
[Becke1993]#
[Beck2005]#
Application of Fukui function: https://doi.org/10.1021/ci049687n
[Becker2009]#
[Baerends1996]#
ZORA reference: https://doi.org/10.1063/1.472460
[Bistoni2019]#
DID in ORCA: https://doi.org/10.1021/acs.jctc.8b00915
[Bistoni2020]#
Organic catalysis paper: https://dx.doi.org/10.1021/jacs.9b13725
[Bistoni2020b]#
CPS extrapolation: https://doi.org/10.1021/acs.jctc.0c00344
[Bistoni2020c]#
LED overview: https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1442
[Bistoni2021]#
LED interpretation: https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26339
[Bursch2023]#
DLPNO-DHs: https://doi.org/10.1021/acs.jctc.3c00896
[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
[Dolg2000]#
Dolg ECPs: https://doi.org/10.1063/1.1305880
[Gazquez1994]#
A classical paper on Fukui functions: https://doi.org/10.1021/ja00099a055
[Garst1971]#
Naphthalene radical anion: https://doi.org/10.1021/ar50048a002
[Gerlach2022]#
openCOSMO-RS: https://doi.org/10.1016/j.fluid.2022.113472
[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]#
[Grimme2006b]#
Dispersion energy donors: https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.200600448
[Grimme2011]#
Review on double-hybrids and spin-scaled double-hybrids: https://doi.org/10.1039/C0CP02984J
[Grimme2011b]#
DFT-NL dispersion correction: https://doi.org/10.1021/ct200644w
[Grimme2011c]#
Dispersion energy donors: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.201100127
[Grimme2015]#
FOD analysis: https://doi.org/10.1002/anie.201501887
[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
[Grimme2023]#
q-vSZP basis set: https://doi.org/10.1063/5.0172373
[Grimme2024]#
[Guo2012]#
Reaction rates for Diels-Alder reactions: https://doi.org/10.1039/c2ob07079k
[Head-Gordon2008]#
wB97x functional: https://doi.org/10.1063/1.2834918
[Head-Gordon2023]#
Discussion of ECPs in DFT: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.3c00089
[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.
[Klamt1995]#
COSMO-RS: https://doi.org/10.1021/j100007a062
[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
[Mata2016]#
DID plot: https://onlinelibrary.wiley.com/doi/10.1002/jcc.24508
[Morokuma1977]#
Intrinsic Reaction Coordinate: https://doi.org/10.1063/1.434152
[Müllen2016]#
Benzenes with ultrastrong dipoles moments: https://doi.org/10.1002/anie.201508249
[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.
[Schreiner2015]#
Reconsidering steric effects: https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201503476
[Shavit1985]#
Methylene singlet-triplet gap and geometry: https://doi.org/10.1016/S0040-4020(01)96393-8
[Shee2021]#
Regularized MP2: https://doi.org/10.1021/acs.jpclett.1c03468
[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.
[VanVoorhis2010]#
VV10 dispersion correction: https://doi.org/10.1063/1.3521275
[Wang2014]#
ZFS and lifetime of Ir(ppy)3: https://doi.org/10.1039/C3CP55438D
[Weigend2013]#
X2C implementation: https://doi.org/10.1063/1.4803693
[Xantheas2022]#
CCSD(T) structure of the benzene dimer: https://doi.org/10.1039/D2CP04335A
[Yang1984]#
Fukui function original paper: https://doi.org/10.1021/ja00326a036
[Yersin2005]#
Ir(ppy)3 crystal structure: https://doi.org/10.1021/cm0486767