94. Schwarz H (2017) Metal-mediated activation of carbon dioxide in the gas phase: Mechanistic
insight derived from a combined experimental/computational approach. Coord Chem Rev
334:112–123
95. Gerdes G, Chen P (2003) Comparative gas-phase and solution-phase investigations of the
mechanism of CÀH activation by [(NÀN)Pt(CH 3 )(L)]
+ . Organometallics 22:2217–2225
96. Labinger JA, Bercaw JE, Tilset M (2006) CÀH activation by platinum(II): what do gas-phase
studies tell us about the solution-phase mechanism? Organometallics 25:805–808
97. Gerdes G, Chen P (2006) Response to: “CÀH activation by platinum(II): what do gas-phase
studies tell us about the solution-phase mechanism?”. Organometallics 25:809–811
98. Serra D, Moret M-E, Chen P (2011) Transmetalation of methyl groups supported by Pt
II
–Au
I
bonds in the gas phase, in silico, and in solution. J Am Chem Soc 133:8914–8926
99. Jašíková L, Anania M, Hybelbauerová S, Roithová J (2015) Reaction intermediates kinetics in
solution investigated by electrospray ionization mass spectrometry: diaurated complexes. J
Am Chem Soc 137:13647–13657
100. Tomasi J, Mennucci B, Cammi R (2005) Quantum mechanical continuum solvation models.
Chem Rev 105:2999–3094
101. Blomberg MRA, Borowski T, Himo F, Liao R-Z, Siegbahn PEM (2014) Quantum chemical
studies of mechanisms for metalloenzymes. Chem Rev 114:3601–3658
102. Sunoj RB, Anand M (2012) Microsolvated transition state models for improved insight into
chemical properties and reaction mechanisms. Phys Chem Chem Phys 14:12715–12736
103. Fehér PP, Stirling A (2019) Assessment of reactivities with explicit and implicit solvent
models: QM/MM and gas-phase evaluation of three different Ag-catalysed furan ring formation routes. New J Chem 43:15706–15713
104. Zeifman AA, Novikov FN, Stroylov VS, Stroganov OV, Svitanko IV, Chilov GG (2015) An
explicit account of solvation is essential for modeling Suzuki–Miyaura coupling in protic
solvents. Dalton Trans 44:17795–17779
105. Handgraaf J-W, Meijer EJ (2007) Realistic modeling of ruthenium-catalyzed transfer hydrogenation. J Am Chem Soc 129:3099–3103
106. Abril PM, del Río MP, López JA, Lledós A, Ciriano MA, Tejel C (2019) Inner-sphere oxygen
activation promoting outer-sphere nucleophilic attack on olefins. Chem Eur J 25:14546–14554
107. del Pozo J, Pérez-Iglesias M, Álvarez R, Lledós A, Casares JA, Espinet P (2017) Speciation of
ZnMe 2 , ZnMeCl, and ZnCl 2 in tetrahydrofuran (THF), and its influence on mechanism
calculations of catalytic processes. ACS Catal 7:3575–3583
108. Ortuño MA, Lledós A, Maseras F, Ujaque G (2014) The transmetalation process in Suzuki–
Miyaura reactions: calculations indicate lower barrier via boronate intermediate.
ChemCatChem 6:3132–3138
109. Norjmaa G, Maréchal J-D, Ujaque G (2019) Microsolvation and encapsulation effects on
supramolecular catalysis: C–C reductive elimination inside [Ga4L6]
12À metallocage. J Am
Chem Soc 141:13114–13123
110. Alonso-Cotchico L, Sciortino G, Vidossich P, Pedregal JR-G, DrienovskÁ I, Roelfes G,
Lledós A, Maréchal J-D (2019) Integrated computational study of the Cu-catalyzed hydration
of alkenes in water solvent and into the context of an artificial metallohydratase. ACS Catal
9:4616–4626
111. Peltzer RM, Eisenstein O, Nova A, Cascella M (2017) How solvent dynamics controls the
Schlenk equilibrium of Grignard reagents: a computational study of CH 3 MgCl in tetrahydrofuran. J Phys Chem B 121:4226–4237
112. Peltzer RM, Gauss J, Eisenstein O, Cascella M (2020) The Grignard reaction – unraveling a
chemical puzzle. J Am Chem Soc 142:2984–2994
113. Stauber JM, Bloch ED, Vogiatzis KD, Zheng SL, Hadt RG, Hayes D, Chen LX, Gagliardi L,
Nocera DG, Cummins CC (2020) Retraction of pushing single-oxygen-atom bridged bimetallic systems to the right: a cryptand-encapsulated Co-O-Co unit. J Am Chem Soc 142:6834
114. Basch H, Musaev DG, Morokuma K, Fryzuk MD, Love JB, Seidel WW, Albinati A, Koetzle
TF, Klooster WT, Mason SA, Eckert J (1999) Theoretical predictions and single-crystal
What Makes a Good (Computed) Energy Profile?
37
insight derived from a combined experimental/computational approach. Coord Chem Rev
334:112–123
95. Gerdes G, Chen P (2003) Comparative gas-phase and solution-phase investigations of the
mechanism of CÀH activation by [(NÀN)Pt(CH 3 )(L)]
+ . Organometallics 22:2217–2225
96. Labinger JA, Bercaw JE, Tilset M (2006) CÀH activation by platinum(II): what do gas-phase
studies tell us about the solution-phase mechanism? Organometallics 25:805–808
97. Gerdes G, Chen P (2006) Response to: “CÀH activation by platinum(II): what do gas-phase
studies tell us about the solution-phase mechanism?”. Organometallics 25:809–811
98. Serra D, Moret M-E, Chen P (2011) Transmetalation of methyl groups supported by Pt
II
–Au
I
bonds in the gas phase, in silico, and in solution. J Am Chem Soc 133:8914–8926
99. Jašíková L, Anania M, Hybelbauerová S, Roithová J (2015) Reaction intermediates kinetics in
solution investigated by electrospray ionization mass spectrometry: diaurated complexes. J
Am Chem Soc 137:13647–13657
100. Tomasi J, Mennucci B, Cammi R (2005) Quantum mechanical continuum solvation models.
Chem Rev 105:2999–3094
101. Blomberg MRA, Borowski T, Himo F, Liao R-Z, Siegbahn PEM (2014) Quantum chemical
studies of mechanisms for metalloenzymes. Chem Rev 114:3601–3658
102. Sunoj RB, Anand M (2012) Microsolvated transition state models for improved insight into
chemical properties and reaction mechanisms. Phys Chem Chem Phys 14:12715–12736
103. Fehér PP, Stirling A (2019) Assessment of reactivities with explicit and implicit solvent
models: QM/MM and gas-phase evaluation of three different Ag-catalysed furan ring formation routes. New J Chem 43:15706–15713
104. Zeifman AA, Novikov FN, Stroylov VS, Stroganov OV, Svitanko IV, Chilov GG (2015) An
explicit account of solvation is essential for modeling Suzuki–Miyaura coupling in protic
solvents. Dalton Trans 44:17795–17779
105. Handgraaf J-W, Meijer EJ (2007) Realistic modeling of ruthenium-catalyzed transfer hydrogenation. J Am Chem Soc 129:3099–3103
106. Abril PM, del Río MP, López JA, Lledós A, Ciriano MA, Tejel C (2019) Inner-sphere oxygen
activation promoting outer-sphere nucleophilic attack on olefins. Chem Eur J 25:14546–14554
107. del Pozo J, Pérez-Iglesias M, Álvarez R, Lledós A, Casares JA, Espinet P (2017) Speciation of
ZnMe 2 , ZnMeCl, and ZnCl 2 in tetrahydrofuran (THF), and its influence on mechanism
calculations of catalytic processes. ACS Catal 7:3575–3583
108. Ortuño MA, Lledós A, Maseras F, Ujaque G (2014) The transmetalation process in Suzuki–
Miyaura reactions: calculations indicate lower barrier via boronate intermediate.
ChemCatChem 6:3132–3138
109. Norjmaa G, Maréchal J-D, Ujaque G (2019) Microsolvation and encapsulation effects on
supramolecular catalysis: C–C reductive elimination inside [Ga4L6]
12À metallocage. J Am
Chem Soc 141:13114–13123
110. Alonso-Cotchico L, Sciortino G, Vidossich P, Pedregal JR-G, DrienovskÁ I, Roelfes G,
Lledós A, Maréchal J-D (2019) Integrated computational study of the Cu-catalyzed hydration
of alkenes in water solvent and into the context of an artificial metallohydratase. ACS Catal
9:4616–4626
111. Peltzer RM, Eisenstein O, Nova A, Cascella M (2017) How solvent dynamics controls the
Schlenk equilibrium of Grignard reagents: a computational study of CH 3 MgCl in tetrahydrofuran. J Phys Chem B 121:4226–4237
112. Peltzer RM, Gauss J, Eisenstein O, Cascella M (2020) The Grignard reaction – unraveling a
chemical puzzle. J Am Chem Soc 142:2984–2994
113. Stauber JM, Bloch ED, Vogiatzis KD, Zheng SL, Hadt RG, Hayes D, Chen LX, Gagliardi L,
Nocera DG, Cummins CC (2020) Retraction of pushing single-oxygen-atom bridged bimetallic systems to the right: a cryptand-encapsulated Co-O-Co unit. J Am Chem Soc 142:6834
114. Basch H, Musaev DG, Morokuma K, Fryzuk MD, Love JB, Seidel WW, Albinati A, Koetzle
TF, Klooster WT, Mason SA, Eckert J (1999) Theoretical predictions and single-crystal
What Makes a Good (Computed) Energy Profile?
37