Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon AK Wilson, T van Mourik, TH Dunning Jr Journal of Molecular Structure: THEOCHEM 388, 339-349, 1996 | 1211 | 1996 |

A review of methods for the calculation of solution free energies and the modelling of systems in solution RE Skyner, JL McDonagh, CR Groom, T van Mourik, JBO Mitchell Physical Chemistry Chemical Physics 17 (9), 6174-6191, 2015 | 504 | 2015 |

Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented … T Van Mourik, AK Wilson, TH Dunning JR Molecular Physics 96 (4), 529-547, 1999 | 380 | 1999 |

A critical note on density functional theory studies on rare-gas dimers T Van Mourik, RJ Gdanitz The Journal of chemical physics 116 (22), 9620-9623, 2002 | 305 | 2002 |

Density functional theory across chemistry, physics and biology T Van Mourik, M Bühl, MP Gaigeot Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014 | 196 | 2014 |

Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon T Van Mourik, TH Dunning Jr International Journal of Quantum Chemistry 76 (2), 205-221, 2000 | 165 | 2000 |

Ab Initio Calculations on Uracil− Water T van Mourik, SL Price, DC Clary The Journal of Physical Chemistry A 103 (11), 1611-1618, 1999 | 138 | 1999 |

*Ab initio* global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC systemT van Mourik, GJ Harris, OL Polyansky, J Tennyson, AG Császár, ... The Journal of Chemical Physics 115 (8), 3706-3718, 2001 | 137 | 2001 |

Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers LF Holroyd, T van Mourik Chemical Physics Letters 442 (1-3), 42-46, 2007 | 133 | 2007 |

Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations T Van Mourik, PG Karamertzanis, SL Price The Journal of Physical Chemistry A 110 (1), 8-12, 2006 | 131 | 2006 |

A DFT study on the origin of the fluorine gauche effect in substituted fluoroethanes DY Buissonneaud, T van Mourik, D O'Hagan Tetrahedron 66 (12), 2196-2202, 2010 | 128 | 2010 |

Benchmark full configuration interaction calculations on the helium dimer T van Mourik, JH van Lenthe The Journal of chemical physics 102 (19), 7479-7483, 1995 | 121 | 1995 |

NMR spectroscopy: quantum‐chemical calculations M Bühl, T van Mourik Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (4), 634-647, 2011 | 108 | 2011 |

A new *ab initio* potential energy curve for the helium dimerT van Mourik, TH Dunning Jr The Journal of chemical physics 111 (20), 9248-9258, 1999 | 108 | 1999 |

First-principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules DS Palmer, JL McDonagh, JBO Mitchell, T van Mourik, MV Fedorov Journal of chemical theory and computation 8 (9), 3322-3337, 2012 | 98 | 2012 |

Characterization of the monovalent ion position and hydrogen‐bond network in guanine quartets by DFT calculations of NMR parameters T van Mourik, AJ Dingley Chemistry–A European Journal 11 (20), 6064-6079, 2005 | 97 | 2005 |

Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water) 2 T van Mourik, DM Benoit, SL Price, DC Clary Physical Chemistry Chemical Physics 2 (6), 1281-1290, 2000 | 97 | 2000 |

The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets T Van Mourik, AK Wilson, KA Peterson, DE Woon, TH Dunning Jr Advances in Quantum Chemistry 31, 105-135, 1998 | 94 | 1998 |

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules JL McDonagh, N Nath, L De Ferrari, T Van Mourik, JBO Mitchell Journal of chemical information and modeling 54 (3), 844-856, 2014 | 90 | 2014 |

Neurotransmitters in the gas phase: a computational and spectroscopic study of noradrenaline LC Snoek, T van Mourik, JP Simons Molecular Physics 101 (9), 1239-1248, 2003 | 86 | 2003 |