Karen Johnston: publications

Publications

The impact of plasticisers on crystal nucleation, growth and melting in linear polymers
Dominic Wadkin-Snaith, Paul Mulheran and Karen Johnston
Accepted in Polymer (2024)

Uncovering the Vibrational Modes of Zwitterion Glycine in Aqueous Solutions through IR and Raman Spectroscopy and Density Functional Calculations
Mark Christie, Mozhdeh Mohammadpour, Jan Sefcik, Karen Faulds and Karen Johnston
Submitted (2023)

Assessment of GAFF and OPLS force fields for urea: crystal and aqueous solution properties
Samira Anker, David McKechnie, Paul Mulheran, Jan Sefcik and Karen Johnston
Crystal Growth and Design, 24 143-158 (2024); https://doi.org/10.1021/acs.cgd.3c00785

Investigation of vibrational changes due to adsorption of glycine on gold
Mozhdeh Mohammadpour and Karen Johnston
Computational and Theoretical Chemistry, 1227 114224 (2023); https://doi.org/10.1016/j.comptc.2023.114224

Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations
Dominic Wadkin-Snaith, Paul Mulheran and Karen Johnston
Polymer, 281 126113 (2023); https://doi.org/10.1016/j.polymer.2023.126113

Chitin and chitosan binding to the alpha-chitin crystal; a molecular dynamics study
Magdalena Hudek, Karina Kubiak-Ossowska, Karen Johnston, Valerie Ferro, Paul Mulheran
ACS Omega 8 3470 (2023); https://doi.org/10.1021/acsomega.2c07495

Multicomponent chiral quantification with UV circular dichroism spectroscopy: ternary and quaternary phase diagrams of Levetiracetam
Maxime Charpentier, Raghunath Venkatramanan, Celine Rougeot, Tom Leyssens, Karen Johnston, and Joop ter Horst
Mol. Pharmaceutics 20 616 (2022); https://doi.org/10.1021/acs.molpharmaceut.2c00825

Tuning Interfacial Concentration Enhancement through Dispersion Interactions to Facilitate Heterogeneous Nucleation
David McKechnie, Paul A. Mulheran, Jan Sefcik and Karen Johnston
J. Phys. Chem. C 126 16387 (2022); https://doi.org/10.1021/acs.jpcc.2c04410

Comparing and quantifying the efficiency of cocrystal screening methods for Praziquantel
Maxime Charpentier, Jan-Joris Devogelaer, Arnoud Tijink, Hugo Meekes, Paul Tinnemans, Elias Vlieg, Rene de Gelder, Karen Johnston and Joop ter Horst
Cryst. Growth Des. 22 5511 (2022); https://doi.org/10.1021/acs.cgd.2c00615

Polyhydroxybutyrate: a review of experimental and simulation studies on the effect of fillers on crystallinity and mechanical properties
Katarzyna Majerczak, Dominic Wadkin-Snaith, Vitor Magueijo, Paul Mulheran, John Liggat and Karen Johnston
Polymer International 71 1398-1408 (2022); https://doi.org/10.1002/pi.6402

Co-crystals of Praziquantel: Discovery by Network-Based Link Prediction
Jan-Joris Devogelaer, Maxime D. Charpentier, Arnoud Tijink, Valerie Dupray, Gerard Coquerel, Karen Johnston, Hugo Meekes, Paul Tinnemans, Elias Vlieg, Joop H. ter Horst, and Rene de Gelder
Cryst. Growth Des. 21 3428 (2021); ChemRxiv; 10.1021/acs.cgd.1c00211

Effect of Glycine on Aggregation of Citrate-functionalised Gold Nanoparticles and SERS Measurements
Maria J. Vesga, David McKechnie, Stacey Laing, Hayleigh Kearns, Karen Faulds, Karen Johnston and Jan Sefcik
Colloids and Surfaces A 621 126523 (2021); 10.1016/j.colsurfa.2021.126523

Glass Transition Temperature of a Polymer Thin Film: Statistical and Fitting Uncertainties
David McKechnie, Jordan Cree, Dominic Wadkin-Snaith, and Karen Johnston
Polymer, 195, 122433 (2020); 10.1016/j.polymer.2020.122433

Interfacial concentration effect facilitates heterogeneous nucleation from solution
David McKechnie, Samira Anker, Saraf Zahid, Paul A. Mulheran, Jan Sefcik and Karen Johnston
J. Phys. Chem. Lett. 11, 2263-2271 (2020); 10.1021/acs.jpclett.0c00540

A density functional theory study of PVDF crystalline phases.
Francesco Pelizza and Karen Johnston
Polymer 179 121585 (2019); 10.1016/j.polymer.2019.121585

"Curdling" of Soymilk in Coffee: A Study of the Phase Behaviour of Soymilk Coffee Mixtures
Mairi Brown, Francesca Laitano, Calum Williams, Bruce Gibson, Mark Haw, Jan Sefcik, and Karen Johnston
Food Hydrocolloids 95 462 (2019); 10.1016/j.foodhyd.2019.04.032

Conundrum of gamma glycine nucleation revisited: to stir or not to stir?
Maria J. Vesga, David McKechnie, Paul A. Mulheran, Karen Johnston and Jan Sefcik
Cryst. Eng. Comm. 21 2234-2243 (2019); 10.1039/c8ce01829d. Themed collection: The Solid State of Pharmaceuticals

Investigation of IR and Raman Spectra of Species Present in Formaldehyde-Water-Methanol Systems
Katarzyna Z. Gaca-Zajac, Benjamin R. Smith, Alison Nordon, Ashleigh J. Fletcher, Karen Johnston and Jan Sefcik
Vibrational Spectroscopy 97, 44-54 (2018); 10.1016/j.vibspec.2018.05.001

Influence of molecule-surface and molecule-molecule interactions on two-dimensional patterns formed by functionalised aromatic molecules
Sara Fortuna and Karen Johnston
J. Phys. Chem. C 122, 14459-14466 (2018); 10.1021/acs.jpcc.8b01432

Evaluation and Optimisation of Interface Force Fields for Water on Gold Surfaces
Andrej Berg, Christine Peter and Karen Johnston
J. Chem. Theory Comput. 13, 5610 (2017); 10.1021/acs.jctc.7b00612

Interplay between Vacuum-Grown Monolayers of Alkyl Phosphonic Acids and the Performance of Organic Transistors Based on Dinaphtho[2,3-b:2',3'-f]thieno[3,2-b]thiophene
Stuart Hannah, Javier Cardona Amengual, Dimitrios A. Lamprou, Pavol Sutta, Peter Baran, Afra Al Ruzaiqi, Karen Johnston and Helena Gleskova
ACS Applied Materials and Interfaces 8, 25405 (2016); 10.1021/acsami.6b08426

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases.
Francesco Pelizza, Benjamin R. Smith and Karen Johnston
Eur. Phys. J. Special Topics, 225, 1733 (2016); 10.1140/epjst/e2016-60133-8. Festschrift on the occasion of Kurt Kremer's 60th birthday

Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view
Sara Fortuna, David L. Cheung and Karen Johnston
J. Chem. Phys. 144, 134707 (2016); 10.1063/1.4944936

Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory.
Karen Johnston, Rengin Peköz and Davide Donadio
Surface Science 644, 113-121 (2016); 10.1016/j.susc.2015.09.017

Interphase of a polymer at a solid interface
H.J. Butt, H. Duran, W. Egger, F. Faupel, V. Harmandaris, S. Harms, K. Johnston, K. Kremer, F.Y. Lin, L. Lue, C. Ohrt, K. Raetzke, L. Ravelli, W. Steffen, S.D.B. Vianna
Macromolecules 47 8459-8465 (2014); 10.1021/ma501747j

Tuning the Adsorption of Aromatic Molecules on Platinum via Halogenation
Rengin Peköz, Karen Johnston and Davide Donadio
J. Phys. Chem. C 118 6235-6241 (2014); 10.1021/jp411422x

A van der Waals density functional study of the adsorption of ethanol on the alpha-alumina (0001) surface
Karen Johnston
Surface Science, 621 16-22 (2014); 10.1016/j.susc.2013.09.030

Hierarchical multiscale modeling of polymer-solid interfaces: atomistic to coarse-grained description, and structural and conformational properties of polystyrene-gold systems.
Karen Johnston and Vagelis Harmandaris
Macromolecules, 46 5741-5750 (2013); 10.1021/ma400357r

Hierarchical Simulations of Hybrid Polymer/Solid Materials
Karen Johnston and Vagelis Harmandaris
Soft Matter 9 6696-6710 (2013); 10.1039/C3SM50330E

Adsorption of dichlorobenzene on Au and Pt stepped surfaces using van der Waals density functional theory
Rengin Peköz, Karen Johnston and Davide Donadio
J. Phys. Chem. C 116 20409-20416 (2012)

Development of classical molecule-surface interaction potentials based on density functional theory calculations: investigation of force field representability
Karen Johnston, Claudia R. Herbers and Nico F. A. van der Vegt
J. Phys. Chem. C 116 19781-19788 (2012)

Properties of Short Polystyrene Chains Confined Between Two Gold Surfaces Through a Combined Density Functional Theory and Classical Molecular Dynamics Approach
Karen Johnston and Vagelis Harmandaris
Soft Matter 8 6320 - 6332 (2012)

Properties of benzene confined between two Au(111) surfaces using a combined density functional theory and classical molecular dynamics approach
Karen Johnston and Vagelis Harmandaris
J. Phys. Chem. C 115 14707 (2011)

Hierarchical dualscale study of bisphenol-A-polycarbonate on a silicon surface: structure, dynamics and impurity diffusion.
Karen Johnston, Risto M. Nieminen and Kurt Kremer
Soft Matter 7 6457 (2011)

Modelling surface interactions -- an automated quantum-classical approach using a genetic algorithm
Claudia R. Herbers, Karen Johnston, and Nico F. A. van der Vegt
Phys. Chem. Chem. Phys. 13 10577 (2011)

Adsorption structures of phenol on Si(001)-(2x1) surface calculated using density functional theory
Karen Johnston, Andris Gulans, Tuukka Verho and Martti J. Puska
Phys. Rev. B 81 235428 (2010); arXiv:1006.4230v1

Charge Transport in Self-Assembled Semiconducting Organic Layers: Role of Dynamic and Static Disorder
Thorsten Vehoff, Yeon Sook Chung, Karen Johnston, Alessandro Troisi, Do Y. Yoon, and Denis Andrienko
J. Phys. Chem. C 114 10592 (2010)

Computational study of (111) epitaxially strained ferroelectric perovskites
Riku Oja, Karen Johnston, Johannes Frantti and Risto M. Nieminen
Phys. Rev. B 78 094102 (2008); arXiv:0806.0522v2

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory
Karen Johnston, Jesper Kleis, Bengt I. Lundqvist and Risto M. Nieminen
Phys. Rev. B 77 121404(R) (2008); Erratum: Phys. Rev. B 77 209904(E) (2008) arXiv:0803.2818v2

Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces
Karen Johnston and Risto M. Nieminen
Phys. Rev. B 76 85402 (2007); 10.1103/PhysRevB.76.085402; arXiv:0704.2036v1

Polarization Enhancement in Short Period Superlattices via Interfacial Intermixing
Valentino R. Cooper, Karen Johnston and Karin M. Rabe
Phys. Rev. B 76 020103(R) (2007); 10.1103/PhysRevB.76.020103; arXiv:0705.4684v2 (2007)

Epitaxial Growth of Multiferroic YMnO₃ on GaN
A. Posadas, J.-B. Yau, J. Han, C.H. Ahn, S. Gariglio, K. Johnston, J.B. Neaton and K.M. Rabe
Appl. Phys. Lett. 87 171915 (2005); 10.1063/1.2120903; arXiv:cond-mat/0508478

Unusual behaviour of the ferroelectric polarization in PbTiO₃/SrTiO₃ superlattices
M. Dawber, C. Lichtensteiger, M. Cantoni, M. Veithen, P. Ghosez, K. Johnston, K.M. Rabe and J.-M. Triscone
Phys. Rev. Lett. 95 177601 (2005); 10.1103/PhysRevLett.95.177601; arXiv:cond-mat/0506454v1

First-principles study of symmetry lowering and polarization in BaTiO₃/SrTiO₃ superlattices with in-plane expansion
Karen Johnston, Xiangyang Huang, Jeffrey B. Neaton and Karin M. Rabe
Phys. Rev. B 71 100103(R) (2005); 10.1103/PhysRevB.71.100103; arXiv:cond-mat/0411593v1

SrTiO₃ (001) (2x1) reconstructions: first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy images.
Karen Johnston, Martin R. Castell, Anthony T. Paxton and Michael W. Finnis
Phys. Rev. B 70 085415 (2004); 10.1103/PhysRevB.70.085415

Electrostatic and Entropic Interactions between Parallel Interfaces Separated by a Glassy Film
Karen Johnston and Michael W. Finnis
J. Am. Ceram. Soc. 85 [10] 2562-2568 (2002)