80. Kandathil SM, Fletcher TL, Yuan Y, Knowles J, Popelier PLA (2013) Accuracy and
tractability of a Kriging model of intramolecular polarizable multipolar electrostatics and its
application to histidine. J Comput Chem 34:1850–1861
81. Mills MJL, Popelier PLA (2011) Intramolecular polarisable multipolar electrostatics from the
machine learning method Kriging. Comput Theor Chem 975:42–51
82. Mills MJL, Popelier PLA (2012) Polarisable multipolar electrostatics from the machine
learning method Kriging: an application to alanine. Theor Chem Acc 131:1137–1153
83. Mills MJL, Hawe GI, Handley CM, Popelier PLA (2013) Unified approach to multipolar
polarisation and charge transfer for ions: microhydrated Na+. Phys Chem Chem Phys
15:18249–18261
84. Handley CM, Hawe GI, Kell DB, Popelier PLA (2009) Optimal construction of a fast and
accurate polarisable water potential based on multipole moments trained by machine learning.
Phys Chem Chem Phys 11:6365–6376
85. Yuan Y, Mills MJL, Popelier PLA (2014) Multipolar electrostatics based on the Kriging
machine learning method: an application to serine. J Mol Model 20:2172–2186
86. Hughes TJ, Kandathil SM, Popelier PLA (2015) Accurate prediction of polarised high order
electrostatic interactions for hydrogen bonded complexes using the machine learning method
kriging. Spectrochim Acta A 136:32–41
87. Bader RFW (2009) Bond paths are not chemical bonds. J Phys Chem A 113:10391–10396
88. Grimme S, Mück-Lichtenfeld C, Erker G, Kehr G, Wang H, Beckers H, Willner H (2009)
When do interacting atoms form a chemical bond? spectroscopic measurements and theoretical
analyses of dideuteriophenanthrene. Angew Chem Int Ed 48:2592–2595
89. Pendas AM, Blanco MA, Francisco E (2009) Steric repulsions, rotation barriers, and
stereoelectronic effects: a real space perspective. J Comput Chem 30:98–109
90. Ayers PL, Boyd RJ, Bultinck P, Caffarel M, Carbó-Dorca R, Causá M, Cioslowski J,
Contreras-Garcia J, Cooper DL, Coppens P, Gatti C, Grabowsky S, Lazzeretti P, Macchi P,
Pendás AM, Popelier PLA, Ruedenberg K, Rzepa H, Savin A, Sax A, Schwarz WEH,
Shahbazian S, Silvi S, Solà M, Tsirelson V (2015) Six questions on topology in theoretical
chemistry. Comput Theor Chem 1053:2–16
52
P.L.A. Popelier
tractability of a Kriging model of intramolecular polarizable multipolar electrostatics and its
application to histidine. J Comput Chem 34:1850–1861
81. Mills MJL, Popelier PLA (2011) Intramolecular polarisable multipolar electrostatics from the
machine learning method Kriging. Comput Theor Chem 975:42–51
82. Mills MJL, Popelier PLA (2012) Polarisable multipolar electrostatics from the machine
learning method Kriging: an application to alanine. Theor Chem Acc 131:1137–1153
83. Mills MJL, Hawe GI, Handley CM, Popelier PLA (2013) Unified approach to multipolar
polarisation and charge transfer for ions: microhydrated Na+. Phys Chem Chem Phys
15:18249–18261
84. Handley CM, Hawe GI, Kell DB, Popelier PLA (2009) Optimal construction of a fast and
accurate polarisable water potential based on multipole moments trained by machine learning.
Phys Chem Chem Phys 11:6365–6376
85. Yuan Y, Mills MJL, Popelier PLA (2014) Multipolar electrostatics based on the Kriging
machine learning method: an application to serine. J Mol Model 20:2172–2186
86. Hughes TJ, Kandathil SM, Popelier PLA (2015) Accurate prediction of polarised high order
electrostatic interactions for hydrogen bonded complexes using the machine learning method
kriging. Spectrochim Acta A 136:32–41
87. Bader RFW (2009) Bond paths are not chemical bonds. J Phys Chem A 113:10391–10396
88. Grimme S, Mück-Lichtenfeld C, Erker G, Kehr G, Wang H, Beckers H, Willner H (2009)
When do interacting atoms form a chemical bond? spectroscopic measurements and theoretical
analyses of dideuteriophenanthrene. Angew Chem Int Ed 48:2592–2595
89. Pendas AM, Blanco MA, Francisco E (2009) Steric repulsions, rotation barriers, and
stereoelectronic effects: a real space perspective. J Comput Chem 30:98–109
90. Ayers PL, Boyd RJ, Bultinck P, Caffarel M, Carbó-Dorca R, Causá M, Cioslowski J,
Contreras-Garcia J, Cooper DL, Coppens P, Gatti C, Grabowsky S, Lazzeretti P, Macchi P,
Pendás AM, Popelier PLA, Ruedenberg K, Rzepa H, Savin A, Sax A, Schwarz WEH,
Shahbazian S, Silvi S, Solà M, Tsirelson V (2015) Six questions on topology in theoretical
chemistry. Comput Theor Chem 1053:2–16
52
P.L.A. Popelier