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Tanja van Mourik, PhD - Publications

Affiliations: 
2006- Chemistry University of St Andrews, Saint Andrews, Scotland, United Kingdom 
Area:
computational chemistry
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19 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Zhang X, Barrow J, van Mourik T, Bühl M. Towards Computational Modeling of Ligand Binding to the ILPR G-Quadruplex. Molecules (Basel, Switzerland). 28. PMID 37110681 DOI: 10.3390/molecules28083447  0.472
2019 Hogan SWL, van Mourik T. Halogen bonding in mono- and dihydrated halobenzene. Journal of Computational Chemistry. 40: 554-561. PMID 30549084 DOI: 10.1002/jcc.25733  0.567
2017 Hogan SW, van Mourik T. Corrigendum: Competition between Hydrogen and Halogen Bonding in Halogenated 1-Methyluracil:Water Systems. Journal of Computational Chemistry. 38: 933. PMID 28245057 DOI: 10.1002/jcc.24759  0.53
2016 Smith DA, Holroyd LF, van Mourik T, Jones AC. A DFT study of 2-aminopurine-containing dinucleotides: prediction of stacked conformations with B-DNA structure. Physical Chemistry Chemical Physics : Pccp. PMID 27186599 DOI: 10.1039/c5cp07816d  0.712
2016 Hogan SW, van Mourik T. Competition between hydrogen and halogen bonding in halogenated 1-methyluracil: Water systems. Journal of Computational Chemistry. 37: 763-70. PMID 26773851 DOI: 10.1002/jcc.24264  0.564
2015 Holroyd LF, van Mourik T. Stacking of the mutagenic base analogue 5-bromouracil: energy landscapes of pyrimidine dimers in gas phase and water. Physical Chemistry Chemical Physics : Pccp. 17: 30364-70. PMID 26507806 DOI: 10.1039/c5cp04612b  0.717
2014 McDonagh JL, Nath N, De Ferrari L, van Mourik T, Mitchell JB. Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules. Journal of Chemical Information and Modeling. 54: 844-56. PMID 24564264 DOI: 10.1021/Ci4005805  0.727
2014 Simpson GJ, Hogan SW, Caffio M, Adams CJ, Früchtl H, van Mourik T, Schaub R. New class of metal bound molecular switches involving H-tautomerism. Nano Letters. 14: 634-9. PMID 24471795 DOI: 10.1021/nl4038517  0.567
2013 Serafin LM, Law MM, van Mourik T. Computational Studies of Bridging Structures and Isomerism in Substituted Disilynes. Journal of Chemical Theory and Computation. 9: 2697-705. PMID 26583863 DOI: 10.1021/Ct400324W  0.732
2012 Palmer DS, McDonagh JL, Mitchell JB, van Mourik T, Fedorov MV. First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. Journal of Chemical Theory and Computation. 8: 3322-3337. PMID 26605739 DOI: 10.1021/ct300345m  0.739
2012 Hunter RS, van Mourik T. DNA base stacking: the stacked uracil/uracil and thymine/thymine minima. Journal of Computational Chemistry. 33: 2161-72. PMID 22730065 DOI: 10.1002/jcc.23052  0.372
2012 Dora A, Bryjko L, van Mourik T, Tennyson J. Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method. The Journal of Chemical Physics. 136: 024324. PMID 22260596 DOI: 10.1063/1.3675448  0.705
2012 Cao J, Bjornsson R, Bühl M, Thiel W, van Mourik T. Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA). Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 184-95. PMID 22161781 DOI: 10.1002/Chem.201101674  0.314
2010 Bretherick NH, van Mourik T. π Interactions Studied with Electronic Structure Methods: The Ethyne Methyl Isocyanide Complex and Thioanisole. Journal of Chemical Theory and Computation. 6: 2687-700. PMID 26616069 DOI: 10.1021/ct100295f  0.386
2010 Toroz D, van Mourik T. Structure of the gas-phase glycine tripeptide. Physical Chemistry Chemical Physics : Pccp. 12: 3463-73. PMID 20336248 DOI: 10.1039/B921897A  0.72
2009 Dora A, Tennyson J, Bryjko L, van Mourik T. R-matrix calculation of low-energy electron collisions with uracil. The Journal of Chemical Physics. 130: 164307. PMID 19405579 DOI: 10.1063/1.3119667  0.697
2006 van Mourik T. Density functional theory reveals an increase in the amino 1H chemical shift in guanine due to hydrogen bonding with water. The Journal of Chemical Physics. 125: 191101. PMID 17129081 DOI: 10.1063/1.2400028  0.3
2006 van Mourik T, Karamertzanis PG, Price SL. Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations. The Journal of Physical Chemistry. A. 110: 8-12. PMID 16392833 DOI: 10.1021/Jp0563181  0.582
2003 Graton J, van Mourik T, Price SL. Interference between the hydrogen bonds to the two rings of nicotine. Journal of the American Chemical Society. 125: 5988-97. PMID 12733939 DOI: 10.1021/Ja029213+  0.488
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