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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 19-20: Special Issue of Molecular Physics in Honour of Jürgen Gauss
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Research Articles

Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis

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Article: e1797920 | Received 29 May 2020, Accepted 14 Jul 2020, Published online: 31 Jul 2020

References

  • S. Narayan, J. Muldoon, M. Finn, V.V. Fokin, H.C. Kolb and K.B. Sharpless, Angewandte Chemie Int. Edition 44 (21), 3275–3279 (2005). 10.1002/(ISSN)1521-3773 doi: 10.1002/anie.200462883
  • R.N. Butler and A.G. Coyne, Org. Biomol. Chem. 14 (42), 9945–9960 (2016). doi:10.1039/C6OB01724J
  • J.K. Beattie, C.S. McErlean and C.B. Phippen, Chem. A. Eur. J. 16 (30), 8972–8974 (2010). 10.1002/chem.v16:30 doi: 10.1002/chem.201001705
  • Y. Jung and R. Marcus, J. Am. Chem. Soc. 129 (17), 5492–5502 (2007). doi:10.1021/ja068120f
  • S. Mellouli, L. Bousekkine, A.B. Theberge and W.T. Huck, Angewandte Chemie Int. Edition 51 (32), 7981–7984 (2012). doi:10.1002/anie.v51.32 doi: 10.1002/anie.201200575
  • L.R. Domingo, J.A. Saéz, R.J. Zaragozá and M. Arnó, J. Org. Chem. 73 (22), 8791–8799 (2008). doi:10.1021/jo801575g
  • K. Karhan, R.Z. Khaliullin and T.D. Kühne, J. Chem. Phys. 141 (22), 22D528 (2014). doi:10.1063/1.4902537
  • T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H. Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack and J. Hutter, J. Chem. Phys. 152 (19), 194103 (2020). doi:10.1063/5.0007045
  • M.J.S. Phipps, T. Fox, C.S. Tautermann and C.K. Skylaris, Chem. Soc. Rev. 44, 3177–3211 (2015). doi:10.1039/C4CS00375F
  • L. Pecher and R. Tonner, WIREs Comput. Molecular Sci. 9 (4), e1401 (2019). doi:10.1002/wcms.1401
  • R.Z. Khaliullin, E.A. Cobar, R.C. Lochan, A.T. Bell and M. Head-Gordon, J. Phys. Chem. A 111 (36), 8753–8765 (2007). doi:10.1021/jp073685z
  • R.Z. Khaliullin, A.T. Bell and M. Head-Gordon, Chem. A Eur. J. 15 (4), 851–855 (2009). doi:10.1002/chem.200802107
  • R.Z. Khaliullin and T.D. Kühne, Phys. Chem. Chem. Phys. 15, 15746–15766 (2013). doi:10.1039/c3cp51039e
  • H. Elgabarty, R.Z. Khaliullin and T.D. Kühne, Nat. Commun. 6, 8318 (2015). doi:10.1038/ncomms9318
  • Y. Zhao and D.G. Truhlar, Theor. Chem. Acc. 120 (1), 215–241 (2008). doi:10.1007/s00214-007-0310-x
  • T.H. Dunning, J. Chem. Phys. 90 (2), 1007–1023 (1989). doi:10.1063/1.456153
  • M. Krack and M. Parrinello, Phys. Chem. Chem. Phys. 2, 2105–2112 (2000). doi:10.1039/b001167n
  • A.J. Foster and F. Weinhold, J. Am. Chem. Soc. 102 (24), 7211–7218 (1980). doi:10.1021/ja00544a007
  • A.E. Reed, R.B. Weinstock and F. Weinhold, J. Chem. Phys. 83 (2), 735–746 (1985). doi:10.1063/1.449486
  • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery, Jr. J. E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N. Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman and D.J. Fox, Gaussian 16, Revision B.01, Gaussian, Inc., Wallingford CT, 2016.
  • Y. Mao, Q. Ge, P.R. Horn and M. Head-Gordon, J. Chem. Theory Comput. 14 (5), 2401–2417 (2018). doi:10.1021/acs.jctc.7b01256