References ========== Sorted alphabetically ..................... [Aquilanti2019] --------------- Tunneling effects on reaction rates: https://doi.org/10.3389/fchem.2019.00380 [Becke1993] ----------- https://doi.org/10.1063/1.464304 [Beck2005] ---------- Application of Fukui function: https://doi.org/10.1021/ci049687n [Becker2009] ------------ https://doi.org/10.1016/j.chemphys.2008.10.036 [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] ------------ B2PLYP: https://doi.org/10.1063/1.2148954 [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] ---------------- RI-MP2: https://doi.org/10.1016/0009-2614(93)87156-W [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] ----------- https://doi.org/10.1002/jcc.10318 [Neese2005] ----------- Efficient SOC integrals: https://doi.org/10.1063/1.1829047 [Neese2011] ----------- https://doi.org/10.1063/1.3646921 [Neese2013a] ------------ https://doi.org/10.1063/1.4821834 [Neese2013b] ------------ https://doi.org/10.1063/1.4773581 [Neese2015] ----------- https://doi.org/10.1063/1.4939030 [Neese2016] ----------- https://doi.org/10.1063/1.4939030 [Neese2018] ----------- https://pubs.acs.org/doi/10.1021/acs.jctc.8b00624 [Neese2020] ----------- https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26139 [Parr1988] ---------- https://doi.org/10.1103/PhysRevB.37.785 [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] ------------ https://doi.org/10.1103/PhysRev.81.385 [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