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2024

Hudek, Magdalena and Johnston, Karen and Kubiak-Ossowska, Karina and Ferro, Valerie A. and Mulheran, Paul A. (2024) Molecular dynamics study of chitosan adsorption at a silica surface. The Journal of Physical Chemistry C, 128 (50). ISSN 1932-7455

Wadkin-Snaith, Dominic and Mulheran, Paul A. and Johnston, Karen (2024) The impact of plasticisers on crystal nucleation, growth and melting in linear polymers. Polymer, 304. 127095. ISSN 0032-3861

Anker, Samira and McKechnie, David and Mulheran, Paul and Sefcik, Jan and Johnston, Karen (2024) Assessment of GAFF and OPLS force fields for urea : crystal and aqueous solution properties. Crystal Growth and Design, 24 (1). 143–158. ISSN 1528-7483

2023

Mohammadpour, Mozhdeh and Johnston, Karen (2023) Investigation of vibrational changes due to adsorption of glycine on gold. Computational and Theoretical Chemistry, 1227. 114224. ISSN 2210-271X

Wadkin-Snaith, Dominic and Mulheran, Paul and Johnston, Karen (2023) Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations. Polymer, 281. 126113. ISSN 0032-3861

Hudek, Magdalena and Kubiak-Ossowska, Karina and Johnston, Karen and Ferro, Valerie A. and Mulheran, Paul A. (2023) Chitin and chitosan binding to the α-chitin crystal; a molecular dynamics study. ACS Omega, 8 (3). pp. 3470-3477. ISSN 2470-1343

2022

Majerczak, Katarzyna and Wadkin-Snaith, Dominic and Magueijo, Vitor and Mulheran, Paul and Liggat, John and Johnston, Karen (2022) Polyhydroxybutyrate : a review of experimental and simulation studies of the effect of fillers on crystallinity and mechanical properties. Polymer International, 71 (12). pp. 1398-1408. ISSN 0959-8103

Charpentier, Maxime D. and Venkatramanan, Raghunath and Rougeot, Céline and Leyssens, Tom and Johnston, Karen and ter Horst, Joop H. (2022) Multicomponent chiral quantification with Ultraviolet circular dichroism spectroscopy : ternary and quaternary phase diagrams of Levetiracetam. Molecular Pharmaceutics, 20 (1). pp. 616-629. ISSN 1543-8384

McKechnie, David and Mulheran, Paul A. and Sefcik, Jan and Johnston, Karen (2022) Tuning interfacial concentration enhancement through dispersion interactions to facilitate heterogeneous nucleation. Journal of Physical Chemistry C, 126 (38). pp. 16387-16400. ISSN 1932-7447

Charpentier, Maxime D. and Devogelaer, Jan-Joris and Tijink, Arnoud and Meekes, Hugo and Tinnemans, Paul and Vlieg, Elias and de Gelder, René and Johnston, Karen and ter Horst, Joop H. (2022) Comparing and quantifying the efficiency of cocrystal screening methods for Praziquantel. Crystal Growth and Design, 22 (9). pp. 5511-5525. ISSN 1528-7483

2021

Vesga, Maria J. and McKechnie, David and Laing, Stacey and Kearns, Hayleigh and Faulds, Karen and Johnston, Karen and Sefcik, Jan (2021) Effect of glycine on aggregation of citrate-functionalised gold nanoparticles and SERS measurements. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 621. 126523. ISSN 0927-7757

Devogelaer, Jan-Joris and Charpentier, Maxime D. and Tijink, Arnoud and Dupray, Valerie and Coquerel, Gérard and Johnston, Karen and Meekes, Hugo and Tinnemans, Paul and Vlieg, Elias and ter Horst, Joop H. and de Gelder, René (2021) Cocrystals of Praziquantel : discovery by network-based link prediction. Crystal Growth and Design, 21 (6). pp. 3428-3437. ISSN 1528-7483

2020

McKechnie, David and Cree, Jordan and Wadkin-Snaith, Dominic and Johnston, Karen (2020) Glass transition temperature of a polymer thin film : statistical and fitting uncertainties. Polymer, 195. 122433. ISSN 0032-3861

McKechnie, David and Anker, Samira and Zahid, Saraf and Mulheran, Paul A. and Sefcik, Jan and Johnston, Karen (2020) Interfacial concentration effect facilitates heterogeneous nucleation from solution. Journal of Physical Chemistry Letters, 11 (6). pp. 2263-2271. ISSN 1948-7185

2019

Brown, Mairi and Laitano, Francesca and Williams, Calum and Gibson, Bruce and Haw, Mark and Sefcik, Jan and Johnston, Karen (2019) "Curdling" of soymilk in coffee : a study of the phase behaviour of soymilk coffee mixtures. Food Hydrocolloids, 95. pp. 462-467.

Pelizza, Francesco and Johnston, Karen (2019) A density functional theory study of poly(vinylidene difluoride) crystalline phases. Polymer, 179. 121585. ISSN 0032-3861

Vesga, Maria J. and McKechnie, David and Mulheran, Paul A. and Johnston, Karen and Sefcik, Jan (2019) Conundrum of γ glycine nucleation revisited : to stir or not to stir? CrystEngComm (13). pp. 2234-2243. ISSN 1466-8033

2018

Fortuna, Sara and Johnston, Karen (2018) Influence of molecule-surface and molecule-molecule interactions on two-dimensional patterns formed by functionalised aromatic molecules. Journal of Physical Chemistry C. ISSN 1932-7447

Gaca-Zając, Katarzyna Z. and Smith, Benjamin R. and Nordon, Alison and Fletcher, Ashleigh J. and Johnston, Karen and Sefcik, Jan (2018) Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems. Vibrational Spectroscopy, 97. pp. 44-54. ISSN 0924-2031

2017

Berg, Andrej and Peter, Christine and Johnston, Karen (2017) Evaluation and optimisation of interface force fields for water on gold surfaces. Journal of Chemical Theory and Computation. ISSN 1549-9618

2016

Pelizza, F. and Smith, B. and Johnston, K. (2016) A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases. European Physical Journal - Special Topics, 225 (8). pp. 1733-1742. ISSN 1951-6355

Hannah, Stuart and Cardona, Javier and Lamprou, Dimitrios A. and Sutta, Pavol and Baran, Peter and Al Ruzaiqi, Afra and Johnston, Karen and Gleskova, Helena (2016) 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. ACS Applied Materials and Interfaces, 8 (38). pp. 25405-25414. ISSN 1944-8252

Fortuna, Sara and Cheung, David and Johnston, Karen (2016) Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states : a lattice-model view. Journal of Chemical Physics, 144. 134707. ISSN 0021-9606

Johnston, Karen and Pekoz, Rengin and Donadio, Davide (2016) Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory. Surface Science, 644. pp. 113-121. ISSN 0039-6028

2014

Johnston, Karen (2014) A van der Waals density functional study of the adsorption of ethanol on the α-alumina (0001) surface. Surface Science, 621. pp. 16-22. ISSN 0039-6028

Pekoz, Rengin and Johnston, Karen and Donadio, Davide (2014) Tuning the adsorption of aromatic molecules on platinum via halogenation. Journal of Physical Chemistry C, 118 (12). 6235–6241. ISSN 1932-7447

Butt, H. J. and Duran, H. and Egger, W. and Faupel, F. and Harmandaris, V. and Harms, S. and Johnston, K. and Kremer, K. and Lin, F. Y. and Lue, L. and Ohrt, C. and Raetzke, K. and Ravelli, L. and Steffen, W. and Vianna, S. D. B. (2014) Interphase of a polymer at a solid interface. Macromolecules, 47 (23). pp. 8459-8465. ISSN 0024-9297

2013

Johnston, Karen and Harmandaris, Vagelis (2013) Hierarchical multiscale modeling of polymer-solid interfaces : atomistic to coarse-grained description, and structural and conformational properties of polystyrene-gold systems. Macromolecules, 46 (14). pp. 5741-5750. ISSN 0024-9297

Johnston, Karen and Harmandaris, Vagelis (2013) Hierarchical simulations of hybrid polymer-solid materials. Soft Matter, 9 (29). pp. 6696-6710. ISSN 1744-6848

2012

Pekoz, Rengin and Johnston, Karen and Donadio, Davide (2012) Adsorption of dichlorobenzene on Au and Pt stepped surfaces using van der Waals density functional theory. Journal of Physical Chemistry C, 116 (38). pp. 20409-20416. ISSN 1932-7447

Johnston, Karen and Herbers, Claudia R. and van der Vegt, Nico F. A. (2012) Development of classical molecule-surface interaction potentials based on density functional theory calculations : investigation of force field representability. Journal of Physical Chemistry C, 116 (37). pp. 19781-19788. ISSN 1932-7447

Johnston, Karen and Harmandaris, Vagelis (2012) Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach. Soft Matter, 8 (23). pp. 6320-6332. ISSN 1744-6848

2011

Johnston, Karen and Harmandaris, Vagelis (2011) Properties of benzene confined between two Au(111) surfaces using a combined density functional theory and classical molecular dynamics approach. Journal of Physical Chemistry C, 115 (30). pp. 14707-14717. ISSN 1932-7447

Herbers, Claudia R. and Johnston, Karen and van der Vegt, Nico F. A. (2011) Modelling molecule-surface interactions-an automated quantum-classical approach using a genetic algorithm. Physical Chemistry Chemical Physics, 13 (22). pp. 10577-10583. ISSN 1463-9084

Johnston, Karen and Nieminen, Risto M. and Kremer, Kurt (2011) A hierarchical dualscale study of bisphenol-A-polycarbonate on a silicon surface : structure, dynamics and impurity diffusion. Soft Matter, 7 (14). pp. 6457-6466. ISSN 1744-6848

2010

Johnston, Karen and Gulans, Andris and Verho, Tuukka and Puska, Martti J. (2010) Adsorption structures of phenol on the Si(001)-(2X1) surface calculated using density functional theory. Physical Review B: Condensed Matter and Materials Physics, 81 (23). 235428. ISSN 1098-0121

Vehoff, Thorsten and Chung, Yeon Sook and Johnston, Karen and Troisi, Alessandro and Yoon, Do Y. and Andrienko, Denis (2010) Charge transport in self-assembled semiconducting organic layers : role of dynamic and static disorder. Journal of Physical Chemistry C, 114 (23). pp. 10592-10597. ISSN 1932-7447

2008

Oja, Riku and Johnston, Karen and Frantti, Johannes and Nieminen, Risto M. (2008) Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO(3) and PbTiO(3). Physical Review B: Condensed Matter and Materials Physics, 78 (9). 094102. ISSN 1098-0121

Johnston, Karen and Kleis, Jesper and Ludqvist, Bengt I. and Nieminen, Risto M. (2008) Erratum: Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory (vol 77, art no 121404, 2008). Physical Review B: Condensed Matter and Materials Physics, 77 (20). 209904. ISSN 1098-0121

Johnston, Karen and Kleis, Jesper and Lundqvist, Bengt I. and Nieminen, Risto M. (2008) Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory. Physical Review B: Condensed Matter and Materials Physics, 77 (12). 121404. ISSN 1098-0121

2007

Johnston, K. and Nieminen, R.M. (2007) Polymer adhesion : first-principles calculations of the adsorption of organic molecules onto Si surfaces. Physical Review B: Condensed Matter and Materials Physics, 76 (8). 085402. ISSN 1098-0121

Cooper, V.R. and Johnston, K. and Rabe, K.M. (2007) Polarization enhancement in short period superlattices via interfacial intermixing. Physical Review B: Condensed Matter and Materials Physics, 76 (2). 020103. ISSN 1098-0121

2005

Posadas, A. and Yau, J.-B. and Ahn, C. H. and Han, J. and Gariglio, S. and Johnston, K. and Rabe, K. M. and Neaton, J. B. (2005) Epitaxial growth of multiferroic Y Mn O3 on GaN. Applied Physics Letters, 87. 171915. ISSN 0003-6951

Johnston, Karen and Huang, Xiangyang and Neaton, Jeffrey B. and Rabe, Karin M. (2005) First-principles study of symmetry lowering and polarization in BaTiO3/SrTiO3 superlattices with in-plane expansion. Physical Review B: Condensed Matter and Materials Physics, 71 (10). 100103(R). ISSN 1098-0121

Dawber, M. and Lichtensteiger, C. and Cantoni, M. and Veithen, M. and Ghosez, P. and Johnston, Karen and Rabe, K. M. and Triscone, J.-M. (2005) Unusual behaviour of the ferroelectric polarization in PbTiO3/SrTiO3 superlattices. Physical Review Letters, 95. 177601. ISSN 1079-7114

2004

Johnston, Karen and Castell, Martin R. and Paxton, Anthony T. and Finnis, Michael W. (2004) SrTiO3 (001) (2x1) reconstructions : first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy images. Physical Review B: Condensed Matter and Materials Physics, 70. 085415. ISSN 1098-0121

2002

Johnston, Karen and Finnis, M.W. (2002) Electrostatic and entropic interactions between parallel interfaces separated by a glassy film. Journal of the American Ceramic Society, 85 (10). pp. 2562-2568. ISSN 0002-7820