Mourik, Tanja Van - University of St Andrews

个人简介

RSC Theoretical Chemistry Group committee meeting Tanja van Mourik (Participant), 23 Jan 2012 Membership in special-interest organisation Editorial Board Meeting of Philosophical Transactions of the Royal Society A Tanja van Mourik (Participant), 2 Apr 2012 Membership of peer review panel or committee Theoretical Chemistry Group Graduate Student Meeting Tanja van Mourik (Organiser), 9 May 2012 Participation in conference The mutagenic action of 5-bromouracil Tanja van Mourik (Visiting Researcher), Basque Center for Applied Mathematics, Bilbao (Spain), 21 May 2012 Invited talk Modelling zwitterions in solution: 3F-GABA Tanja van Mourik (Speaker), University of St Andrews, 8 Jun 2012 Invited talk Faraday Interest Group meeting and Faraday Division Council Tanja van Mourik (Participant), 20 Sep 2012 Membership in special-interest organisation

近期论文

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A review of methods for the calculation of solution free energies and the modelling of systems in solution Skyner, R. E., McDonagh, J. L., Groom, C. R., van Mourik, T. & Mitchell, J. B. O. 17 Mar 2015 In : Physical Chemistry Chemical Physics. 17, 9, p. 6174-6191 Tyrosine-glycine revisited: resolving the discrepancy between theory and experiment Holroyd, L. F. & van Mourik, T. 4 Feb 2015 In : Chemical Physics Letters. 621, p. 124-129 Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules McDonagh, J., Nath, N., De Ferrari, L., van Mourik, T. & Mitchell, J. B. O. 24 Feb 2014 In : Journal of Chemical Information and Modeling. Article ASAP, p. 844-856 New class of metal bound molecular switches involving H-tautomerism Simpson, G. J., Hogan, S. W. L., Caffio, M., Adams, C. J., Fruchtl, H. A., van Mourik, T. & Schaub, R. 28 Jan 2014 In : Nano Letters. 14, 2, p. 634-639 Computational studies of bridging structures and isomerism in substituted disilynes Serafin, L. M., Law, M. M. & van Mourik, T. Jun 2013 In : Journal of Chemical Theory and Computation. 9, 6, p. 2697–2705 Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation Ponomareva, A. G., Yurenko, Y. P., Zhurakivsky, R. O., van Mourik, T. & Hovorun, D. M. 2013 In : Journal of Biomolecular Structure and Dynamics. R-matrix study of elastic and inelastic electron collisions with cytosine and thymine Dora, A., Bryjko, L., van Mourik, T. & Tennyson, J. 14 Sep 2012 In : Journal of Physics B: Atomic, Molecular and Optical Physics. 45, 17, 175203 First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules Palmer, D. S., McDonagh, J. L., Mitchell, J. B. O., van Mourik, T. & Fedorov, M. V. Sep 2012 In : Journal of Chemical Theory and Computation. 8, 9, p. 3322-3337 3-Fluoro-N-methyl-D-aspartic acid (3F-NMDA) Stereoisomers as Conformational Probes for Exploring Agonist Binding at NMDA Receptors Chia, P. W., Livesey, M. R., Slawin, A. M. Z., van Mourik, T., Wyllie, D. J. A. & O'Hagan, D. 9 Jul 2012 In : Chemistry - A European Journal. 18, 28, p. 8813-8819 Modeling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA) Cao, J., Bjornsson, R., Buehl, M., Thiel, W. & van Mourik, T. 2 Jan 2012 In : Chemistry - A European Journal. 18, 1, p. 184–195