Sorted alphabetically


Tunneling effects on reaction rates:


Application of Fukui function:


ZORA reference:


Organic catalysis paper:


Review on implicit solvation models:


Essentials of Computational Chemistry: Theories and Models, 2nd Ed., ISBN-13 978-0470091821.


CPCM original paper:


Initial GIAOs:


CH3 radical A values:


A classical paper on Fukui functions:


Naphthalene radical anion:


D3 dispersion correction:


CH3 radical g values:


Review on double-hybrids and spin-scaled double-hybrids:


D4 dispersion correction:


GMTKN55 benchmark set:


XTB2 original paper:


r2SCAN-3c reference:


Reaction rates for Diels-Alder reactions:


wB97x functional:


RIJCOSX reference:


Raman activity:


DKH reference:


S66 benchmark set:


Theoretical ECD codeine:


CC for excited states:


SOC with TD-DFT and phosphorescence:


Gaussian point charges:


Carbene chemistry, 2nd Ed., ISBN 9780323161459.


Natural transition orbitals:


Scaling for IR frequencies:


g tensor within DFT:


Efficient SOC integrals:


Efficient GIAOs:


ONIOM additive/subtractive schemes:


Hg2 dimer: Handbook of Nanophysics: Clusters and Fullerenes, cap. 3, pg 4., CRCPress, 2017.


Methylene singlet-triplet gap and geometry:


Azobenzene E/Z photoisomerization:


SMD solvation:


KIE on H-abstraction of methane:


Excited state dynamics and SOC: Modern Molecular Photochemistry of Organic Molecules, University Science Books, 2010.


ZFS and lifetime of Ir(ppy)3:


Fukui function original paper:


Ir(ppy)3 crystal structure: