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Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging

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. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY , 136 pp. 32-41. 10.1016/j.saa.2013.10.059.

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Type: Article
Title: Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging
DOI: 10.1016/j.saa.2013.10.059
Keywords: Science & Technology, Technology, Spectroscopy, Multipole moments, Hydrogen bonding, Force fields, QTAIM, QCT, Kriging, VAN-DER-WAALS, MOLECULAR-DYNAMICS SIMULATION, DENSITY-FUNCTIONAL THEORY, ATOMIC MULTIPOLE MOMENTS, MM3 FORCE-FIELD, DNA-BASE-PAIRS, LIQUID WATER, INTERACTION ENERGIES, POTENTIAL FUNCTIONS, MODEL
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Engineering Science
URI: http://discovery.ucl.ac.uk/id/eprint/1552693
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