10. Dewyer AL, Zimmerman PM (2017) Finding reaction mechanisms, intuitive or otherwise. Org
Biomol Chem 15:501–504
11. Balcells D, Nova A (2018) Designing Pd and Ni catalysts for cross coupling reactions by
minimizing off-cycle species. ACS Catal 8:3499–3515
12. Varela JA, Vázquez SA, Martínez-Núñez E (2017) An automated method to find reaction
mechanisms and solve the kinetics in organometallic catalysis. Chem Sci 8:3843–3851
13. Maeda S, Morokuma K (2012) Toward predicting full catalytic cycle using automatic reaction
path search method: a case study on HCo(CO) 3 -catalyzed hydroformylation. J Chem Theory
Comput 8:380–385
14. Hatanaka M, Takayoshi Y, Maeda S (2020) Artificial force-induced reaction method for
systematic elucidation of mechanism and selectivity in organometallic reactions. Top
Organomet Chem. https://doi.org/10.1007/3418_2020_51
15. Besora M, Maseras F (2018) Microkinetic modeling in homogeneous catalysis. WIREs
Comput Mol Sci 8:e1372
16. Jaraíz M (2020) DFT-based microkinetic simulations: a bridge between experiment and theory
in synthetic chemistry. Top Organomet Chem. https://doi.org/10.1007/3418_2020_44
17. Sciortino G, Lledós A, Vidossich P (2019) Bonding rearrangements in organometallic reactions: from orbitals to curly arrows. Dalton Trans 48:15740–15752
18. Knizia G, Klein JEMN (2015) Electron flow in reaction mechanisms—revealed from first
principles. Angew Chem Int Ed 54:5518–5522
19. Tsang AS-K, Sanhueza IA, Schoenebeck F (2014) Combining experimental and computational studies to understand and predict reactivities of relevance to homogeneous catalysis.
Chem Eur J 20:16432–16441
20. Tantillo DJ (2018) Questions in natural products synthesis research that can (and cannot) be
answered using computational chemistry. Chem Soc Rev 47:7845–7785
21. Vogiatzis KD, Polynski MV, Kirkland JK, Townsend J, Hashemi A, Liu C, Pidko EA (2019)
Computational approach to molecular catalysis by 3d transition metals: challenges and
opportunities. Chem Rev 119:2453–2523
22. Ahn S, Hong M, Sundararajan M, Ess DH, Baik M-H (2019) Design and optimization of
catalysts based on mechanistic insights derived from quantum chemical reaction modeling.
Chem Rev 119:6509–6560
23. Perrin L, Carr KJT, McKay D, McMullin CL, Macgregor SA, Eisenstein O (2016) Modelling
and rationalizing organometallic chemistry with computation: where are we? Struct Bond
167:1–38
24. Liu Z, Patel C, Harvey JN, Sunoj RB (2017) Mechanism and reactivity in the Morita–Baylis–
Hillman reaction: the challenge of accurate computations. Phys Chem Chem Phys
19:30647–30657
25. Harvey JN, Himo F, Maseras F, Perrin L (2019) Scope and challenge of computational
methods for studying mechanism and reactivity in homogeneous catalysis. ACS Catal
9:6803–6813
26. Ryu H, Park J, Kim HK, Park JY, Seoung-Tae Kim S-T, Baik M-H (2018) Pitfalls in
computational modeling of chemical reactions and how to avoid them. Organometallics
37:3228–3239
27. Pidko EA (2017) Toward the balance between the reductionist and systems approaches in
computational catalysis: model versus method accuracy for the description of catalytic systems. ACS Catal 7:4230–4234
28. Sautet P, Delbecq F (2010) Catalysis and surface organometallic chemistry: a view from
theory and simulations. Chem Rev 110:1788–1806
29. Gaggioli CA, Stoneburner SJ, Cramer CJ, Gagliardi L (2019) Beyond density functional
theory: the multiconfigurational approach to model heterogeneous catalysis. ACS Catal
9:8481–8502
30. Harvey JN (2019) Mechanism and kinetics in homogeneous catalysis: a computational
viewpoint. In: Broclawik E, Borowski T, Radoń M (eds) Transition metals in coordination
What Makes a Good (Computed) Energy Profile?
33
Biomol Chem 15:501–504
11. Balcells D, Nova A (2018) Designing Pd and Ni catalysts for cross coupling reactions by
minimizing off-cycle species. ACS Catal 8:3499–3515
12. Varela JA, Vázquez SA, Martínez-Núñez E (2017) An automated method to find reaction
mechanisms and solve the kinetics in organometallic catalysis. Chem Sci 8:3843–3851
13. Maeda S, Morokuma K (2012) Toward predicting full catalytic cycle using automatic reaction
path search method: a case study on HCo(CO) 3 -catalyzed hydroformylation. J Chem Theory
Comput 8:380–385
14. Hatanaka M, Takayoshi Y, Maeda S (2020) Artificial force-induced reaction method for
systematic elucidation of mechanism and selectivity in organometallic reactions. Top
Organomet Chem. https://doi.org/10.1007/3418_2020_51
15. Besora M, Maseras F (2018) Microkinetic modeling in homogeneous catalysis. WIREs
Comput Mol Sci 8:e1372
16. Jaraíz M (2020) DFT-based microkinetic simulations: a bridge between experiment and theory
in synthetic chemistry. Top Organomet Chem. https://doi.org/10.1007/3418_2020_44
17. Sciortino G, Lledós A, Vidossich P (2019) Bonding rearrangements in organometallic reactions: from orbitals to curly arrows. Dalton Trans 48:15740–15752
18. Knizia G, Klein JEMN (2015) Electron flow in reaction mechanisms—revealed from first
principles. Angew Chem Int Ed 54:5518–5522
19. Tsang AS-K, Sanhueza IA, Schoenebeck F (2014) Combining experimental and computational studies to understand and predict reactivities of relevance to homogeneous catalysis.
Chem Eur J 20:16432–16441
20. Tantillo DJ (2018) Questions in natural products synthesis research that can (and cannot) be
answered using computational chemistry. Chem Soc Rev 47:7845–7785
21. Vogiatzis KD, Polynski MV, Kirkland JK, Townsend J, Hashemi A, Liu C, Pidko EA (2019)
Computational approach to molecular catalysis by 3d transition metals: challenges and
opportunities. Chem Rev 119:2453–2523
22. Ahn S, Hong M, Sundararajan M, Ess DH, Baik M-H (2019) Design and optimization of
catalysts based on mechanistic insights derived from quantum chemical reaction modeling.
Chem Rev 119:6509–6560
23. Perrin L, Carr KJT, McKay D, McMullin CL, Macgregor SA, Eisenstein O (2016) Modelling
and rationalizing organometallic chemistry with computation: where are we? Struct Bond
167:1–38
24. Liu Z, Patel C, Harvey JN, Sunoj RB (2017) Mechanism and reactivity in the Morita–Baylis–
Hillman reaction: the challenge of accurate computations. Phys Chem Chem Phys
19:30647–30657
25. Harvey JN, Himo F, Maseras F, Perrin L (2019) Scope and challenge of computational
methods for studying mechanism and reactivity in homogeneous catalysis. ACS Catal
9:6803–6813
26. Ryu H, Park J, Kim HK, Park JY, Seoung-Tae Kim S-T, Baik M-H (2018) Pitfalls in
computational modeling of chemical reactions and how to avoid them. Organometallics
37:3228–3239
27. Pidko EA (2017) Toward the balance between the reductionist and systems approaches in
computational catalysis: model versus method accuracy for the description of catalytic systems. ACS Catal 7:4230–4234
28. Sautet P, Delbecq F (2010) Catalysis and surface organometallic chemistry: a view from
theory and simulations. Chem Rev 110:1788–1806
29. Gaggioli CA, Stoneburner SJ, Cramer CJ, Gagliardi L (2019) Beyond density functional
theory: the multiconfigurational approach to model heterogeneous catalysis. ACS Catal
9:8481–8502
30. Harvey JN (2019) Mechanism and kinetics in homogeneous catalysis: a computational
viewpoint. In: Broclawik E, Borowski T, Radoń M (eds) Transition metals in coordination
What Makes a Good (Computed) Energy Profile?
33