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List of works by Tanja van Mourik

3-Fluoro-N-methyl-D-aspartic acid (3F-NMDA) Stereoisomers as Conformational Probes for Exploring Agonist Binding at NMDA Receptors

scientific article published on 12 June 2012

A DFT study of 2-aminopurine-containing dinucleotides: prediction of stacked conformations with B-DNA structure

scientific article

A review of methods for the calculation of solution free energies and the modelling of systems in solution

scientific article

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

scientific article published on 17 October 2016

C-H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid

scientific article published on 26 October 2018

Characterization of the monovalent ion position and hydrogen-bond network in guanine quartets by DFT calculations of NMR parameters.

scientific article published in October 2005

Competition between hydrogen and halogen bonding in halogenated 1-methyluracil: Water systems.

scientific article published on 15 January 2016

Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study

article

Computational Studies of Bridging Structures and Isomerism in Substituted Disilynes.

scientific article published on 6 May 2013

Conformational structure of tyrosine, tyrosyl-glycine, and tyrosyl-glycyl-glycine by double resonance spectroscopy.

scientific article published on 17 March 2011

Corrigendum: Competition between Hydrogen and Halogen Bonding in Halogenated 1-Methyluracil:Water Systems.

scientific article published on 28 February 2017

DNA base stacking: the stacked uracil/uracil and thymine/thymine minima.

scientific article published on 25 June 2012

Erratum: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation

scientific article published in October 2016

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

scientific article published on 9 August 2012

Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

scientific article published on 08 August 2019

Halogen bonding in mono- and dihydrated halobenzene

scientific article published on 14 December 2018

Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadiene

scientific article published on 29 May 2019

Halogen-Bonded Guanine Base Pairs, Quartets and Ribbons

scientific article published on 08 September 2020

Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method

scientific article published on 01 January 2012

Magnesium Complexes with Isomeric Pyrazol‐4‐ylidene and Imidazol‐2‐ylidene Ligands

Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).

scientific article

Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.

scientific article published in January 2006

New class of metal bound molecular switches involving H-tautomerism

scientific article published on 31 January 2014

Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation

scientific article published on 17 November 2021

Next-generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices

scientific article published on 27 December 2019

On the mechanism of the mutagenic action of 5-bromouracil: a DFT study of uracil and 5-bromouracil in a water cluster.

scientific article published in March 2009

Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation.

scientific article published on 20 July 2015

Stacking of the mutagenic base analogue 5-bromouracil: energy landscapes of pyrimidine dimers in gas phase and water

scientific article published on 01 November 2015

The destabilization of hydrogen bonds in an external E-field for improved switch performance

scientific article published on 13 April 2019

Umpolung of an Aliphatic Ketone to a Magnesium Ketone‐1,2‐diide Complex with Vicinal Dianionic Charge

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules

scientific article (publication date: 24 March 2014)

π Interactions Studied with Electronic Structure Methods: The Ethyne Methyl Isocyanide Complex and Thioanisole

scientific article published on 01 September 2010

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