Tanja van Mourik
Tanja van Mourik
Reader, School of Chemistry, University of St Andrews
Verifierad e-postadress på st-andrews.ac.uk
Citeras av
Citeras av
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
Simulation of electrochemical properties of naturally occurring quinones
SB Kristensen, T van Mourik, TB Pedersen, JL Sørensen, J Muff
Scientific reports 10 (1), 1-10, 2020
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
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
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
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
Ab Initio Calculations on Uracil− Water
T van Mourik, SL Price, DC Clary
The Journal of Physical Chemistry A 103 (11), 1611-1618, 1999
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
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
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
Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system
T van Mourik, GJ Harris, OL Polyansky, J Tennyson, AG Császár, ...
The Journal of Chemical Physics 115 (8), 3706-3718, 2001
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
A new ab initio potential energy curve for the helium dimer
T van Mourik, TH Dunning Jr
The Journal of chemical physics 111 (20), 9248-9258, 1999
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
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
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
NMR spectroscopy: quantum‐chemical calculations
M Bühl, T van Mourik
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (4), 634-647, 2011
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
Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: effect of dispersion and BSSE
AE Shields, T van Mourik
The Journal of Physical Chemistry A 111 (50), 13272-13277, 2007
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
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