Ionisation and (de-)protonation energies of gas-phase amino acids from an optimally tuned range-separated hybrid functional

References

• T. Wyttenbach, M. Witt, and M.T. Bowers, J. Am. Chem. Soc. 122, 3458 (2000).
   Web of Science ®Google Scholar
• A.M. Rijs and J. Oomens, editors, Gas-Phase IR Spectroscopy and Structure of Biological Molecules, Topics in Current Chemistry (Springer International Publishing, Switzerland, 2015), Vol. 364.
   Google Scholar
• D. Dehareng and G. Dive, Int. J. Mol. Sci. 5, 301 (2004).
   Web of Science ®Google Scholar
• G. Yang, L. Zhou, Y. Zu, Y. Fu, R. Zhu, and C. Liu, J. Mol. Struct. 901, 81 (2009).
   Web of Science ®Google Scholar
• L.M. Ramaniah, A. Chakrabarti, R. Kshirsagar, C. Kamal, and A. Banerjee, Mol. Phys. 109, 875 (2011).
   Web of Science ®Google Scholar
• Y. Yuan, M.J.L. Mills, P.L.A. Popelier, and F. Jensen, J. Phys. Chem. A 118, 7876 (2014).
   PubMed Web of Science ®Google Scholar
• W. Koch and M.C. Holthausen, A Chemist’s Guide to Density Functional Theory, 2nded. (Wiley-VCH, Weinheim, 2001).
   Google Scholar
• R.M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
   Google Scholar
• P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch, J. Phys. Chem. 98, 11623 (1994).
   Web of Science ®Google Scholar
• S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008).
   Web of Science ®Google Scholar
• A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
   Web of Science ®Google Scholar
• W. Yu, L. Liang, Z. Lin, S. Ling, M. Haranczyk, and M. Gutowski, J. Comput. Chem. 30, 589 (2009).
   PubMed Web of Science ®Google Scholar
• A.D. Becke, J. Chem. Phys. 98, 1372 (1993).
   Web of Science ®Google Scholar
• L. Meng and Z. Lin, Comp. Theor. Chem. 976, 42 (2011).
   Web of Science ®Google Scholar
• T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. 131, 2818 (2009).
   PubMed Web of Science ®Google Scholar
• U. Salzner and R. Baer, J. Chem. Phys. 131, 231101 (2009).
   PubMed Web of Science ®Google Scholar
• T. Stein, H. Eisenberg, L. Kronik, and R. Baer, Phys. Rev. Lett. 105, 266802 (2010).
   PubMed Web of Science ®Google Scholar
• S. Refaely-Abramson, R. Baer, and L. Kronik, Phys. Rev. B 84, 075144 (2011).
   Web of Science ®Google Scholar
• A. Savin, in Recent Advances in Density Functional Theory, edited by D.P. Chong (World Scientific, Singapore, 1995), p. 129.
   Google Scholar
• T. Leininger, H. Stoll, H.J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997).
   Web of Science ®Google Scholar
• A. Savin and H.J. Flad, Int. J. Quant. Chem. 56, 327 (1995).
   Web of Science ®Google Scholar
• R. Baer, E. Livshits, and U. Salzner, Annu. Rev. Phys. Chem. 61, 85 (2010).
   PubMed Web of Science ®Google Scholar
• L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, J. Chem. Theory Comput. 8, 1515 (2012).
   PubMed Web of Science ®Google Scholar
• S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J.B. Neaton, R. Baer, and L. Kronik, Phys. Rev. Lett. 109, 226405 (2012).
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, R.G. Parr, M. Levy, and J.L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
   Web of Science ®Google Scholar
• M. Levy, J.P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
   Web of Science ®Google Scholar
• C.O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
   PubMed Web of Science ®Google Scholar
• J.P. Perdew and M. Levy, Phys. Rev. B 56, 16021 (1997).
   Web of Science ®Google Scholar
• M.K. Harbola, Phys. Rev. B 60, 4545 (1999).
   Web of Science ®Google Scholar
• I. Dabo, A. Ferretti, and N. Marzari, Topics Curr. Chem. 347, 193 (2014).
   PubMed Web of Science ®Google Scholar
• H. Phillips, Z. Zheng, E. Geva, and B.D. Dunietz, Org. Electron. 15, 1509 (2014).
   Web of Science ®Google Scholar
• T. Stein, L. Kronik, and R. Baer, J. Chem. Phys. 131, 244119 (2009).
   PubMed Web of Science ®Google Scholar
• D.A. Egger, S. Weissman, S. Refaely-Abramson, S. Sharifzadeh, M. Dauth, R. Baer, S. Kümmel, J.B. Neaton, E. Zojer, and L. Kronik, J. Chem. Theory Comput. 10, 1934 (2014).
   PubMed Web of Science ®Google Scholar
• L. Kronik and S. Kümmel, Topics Curr. Chem. 347, 137 (2014).
   PubMed Web of Science ®Google Scholar
• J. Autschbach and M. Srebro,Acc. Chem. Rev. 47, 2592 (2014).
   PubMed Web of Science ®Google Scholar
• C. Faber, P. Boulanger, C. Attaccalite, I. Duchemin, and X. Blase, Phil. Trans. R. Soc. 372:20130271 (2014). doi:10.1098/rsta.2013.0271
   Web of Science ®Google Scholar
• T. Körzdörfer and J.L. Brédas, Acc. Chem. Res. 47, 3284 (2014).
   PubMed Web of Science ®Google Scholar
• M. Srebro and J. Autschbach, J. Phys. Chem. Lett. 3, 576 (2012).
   PubMed Web of Science ®Google Scholar
• T. Körzdörfer, R.M. Parrish, J.S. Sears, C.D. Sherrill, and J.L. Brédas, J. Chem. Phys. 137, 124305 (2012).
   PubMed Web of Science ®Google Scholar
• L. Sepunaru, S. Refaely-Abramson, R. Lovrinčić, Y. Gavrilov, P. Agrawal, Y. Levy, L. Kronik, I. Pecht, M. Sheves, and D. Cahen, J. Am. Chem. Soc. 137, 9617 (2015).
   PubMed Web of Science ®Google Scholar
• M. Eckshtain-Levi, E. Capua, S. Refaely-Abramson, S. Sarkar, Y. Gavrilov, S. Mathew, Y. Paltiel, Y. Levy, L. Kronik, and R. Naaman, Nature Comm. 7, 10744 (2016).
   PubMed Web of Science ®Google Scholar
• M.E. Foster and B.M. Wong, J. Chem. Theory Comput. 8, 2682 (2012).
   PubMed Web of Science ®Google Scholar
• M.A. Rohrdanz, K.M. Martins, and J.M. Herbert, J. Chem. Phys. 130, 054112 (2009).
   PubMed Web of Science ®Google Scholar
• T. Yanai, D.P. Tew, and N.C. Handy, Chem. Phys. Lett. 393, 51 (2004).
   Web of Science ®Google Scholar
• J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
   PubMed Web of Science ®Google Scholar
• D. Lüftner, S. Refaely-Abramson, M. Pachler, R. Resel, M.G. Ramsey, L. Kronik, and P. Puschnig, Phys. Rev. B 90, 075204 (2014).
   Web of Science ®Google Scholar
• S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J.B. Neaton, and L. Kronik, Phys. Rev. B 88, 081204 (2013).
   Web of Science ®Google Scholar
• S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J.B. Neaton, and L. Kronik, Phys. Rev. B 92, 081204 (2015).
   Web of Science ®Google Scholar
• I. Tamblyn, S. Refaely-Abramson, J.B. Neaton, and L. Kronik, J. Phys. Chem. Lett. 5, 2734 (2014).
   PubMed Web of Science ®Google Scholar
• Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kús, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A. DiStasio Jr., H. Dop, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Lao, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, D.P. O'Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M. Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xua, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon, Mol. Phys. 113, 184 (2015).
   Web of Science ®Google Scholar
• R.A. Kendall and T.H. Dunning, J. Chem. Phys. 96, 6796 (1992).
   Web of Science ®Google Scholar
• D.E. Woon and T.H. Dunning, J. Chem. Phys. 98, 1358 (1993).
   Web of Science ®Google Scholar
• A. Karolewski, L. Kronik, and S. Kümmel, J. Chem. Phys. 138, 204115 (2013).
   PubMed Web of Science ®Google Scholar