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World class computing and information science research at Strathclyde...

The Strathprints institutional repository is a digital archive of University of Strathclyde's Open Access research outputs. Strathprints provides access to thousands of Open Access research papers by University of Strathclyde researchers, including by researchers from the Department of Computer & Information Sciences involved in mathematically structured programming, similarity and metric search, computer security, software systems, combinatronics and digital health.

The Department also includes the iSchool Research Group, which performs leading research into socio-technical phenomena and topics such as information retrieval and information seeking behaviour.

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Number of items: 75.

Kubiak-Ossowska, Karina and Tokarczyk, Karolina and Jachimska, Barbara and Mulheran, Paul (2017) Bovine serum albumin adsorption at a silica surface explored by simulation and experiment. Journal of Physical Chemistry B, 121 (16). 3975–3986. ISSN 1520-6106

Ramakers, Lennart A. I. and Hithell, Gordon and May, John J. and Greetham, Gregory M. and Donaldson, Paul M. and Towrie, Michael and Parker, Anthony W. and Burley, Glenn and Hunt, Neil (2017) 2D-IR spectroscopy shows that optimised DNA minor groove binding of Hoechst33258 follows an induced fit model. Journal of Physical Chemistry B. ISSN 1520-6106

Kubiak-Ossowska, Karina and Jachimska, Barbara and Mulheran, Paul A. (2016) How negatively charged proteins adsorb to negatively charged surfaces - a molecular dynamics study of BSA adsorption on silica. Journal of Physical Chemistry B, 120 (40). pp. 10463-10468. ISSN 1520-6106

Ansari, Samiul M. and Coletta, Andrea and Kirkeby Skeby, Katrine and Sørensen, Jesper and Schiøtt, Birgit and Palmer, David S. (2016) Allosteric activation mechanism of bovine chymosin revealed by bias-exchange metadynamics and molecular dynamics simulations. Journal of Physical Chemistry B, 120 (40). pp. 10453-10462. ISSN 1520-6106

Misin, Maksim and Palmer, David S. and Fedorov, Maxim V. (2016) Predicting solvation free energies using parameter-free solvent models. Journal of Physical Chemistry B. ISSN 1520-6106

Hithell, Gordon and Shaw, Daniel J. and Donaldson, Paul M. and Greetham, Gregory M. and Towrie, Michael and Burley, Glenn A. and Parker, Anthony W. and Hunt, Neil T. (2016) Long-range vibrational dynamics are directed by Watson-Crick base-pairing in duplex DNA. Journal of Physical Chemistry B. ISSN 1520-6106

Misin, Maksim and Fedorov, Maxim and Palmer, David (2016) Hydration free energies of molecular ions from theory and simulation. Journal of Physical Chemistry B, 120 (5). pp. 975-983. ISSN 1520-6106

Marshall, William G. and Urquhart, Andrew J. and Oswald, Iain D.H. (2015) Investigation of methacrylic acid at high pressure using neutron diffraction. Journal of Physical Chemistry B, 119 (36). pp. 12147-12154. ISSN 1520-6106

Ferreiro-Rangel, Carlos A. and Gelb, Lev D. (2015) Computational study of uniaxial deformations in silica aerogel using a coarse-grained model. Journal of Physical Chemistry B, 119 (27). pp. 8640-8650. ISSN 1520-6106

Kubiak-Ossowska, Karina and Mulheran, Paul A. and Nowak, Wieslaw (2014) Fibronectin module FNIII9 adsorption at contrasting solid model surfaces studied by atomistic molecular dynamics. Journal of Physical Chemistry B, 118 (33). pp. 9900-9908. ISSN 1520-6106

Johnston, Blair F. and Marshall, William G. and Parsons, Simon and Urquhart, Andrew J. and Oswald, Iain D H (2014) Investigation of acrylic acid at high pressure using neutron diffraction. Journal of Physical Chemistry B, 118 (14). pp. 4044-4051. ISSN 1520-6106

Simpson, Niall and Shaw, Daniel J. and Frederix, Pim W J M and Gillies, Audrey H. and Adamczyk, Katrin and Greetham, Gregory M. and Towrie, Michael and Parker, Anthony William and Hoskisson, Paul A. and Hunt, Neil T. (2013) Infrared spectroscopy of nicotinamide adenine dinucleotides in one and two dimensions. Journal of Physical Chemistry B, 117 (51). pp. 16468-16478. ISSN 1520-6106

Kubiak-Ossowska, Karina and Burley, Glenn and Patwardhan, Siddharth V and Mulheran, Paul A (2013) Spontaneous membrane-translocating peptide adsorption at silica surfaces : a molecular dynamics study. Journal of Physical Chemistry B, 117 (47). 14666–14675.

Gaca, K.Z. and Parkinson, J.A. and Sefcik, J. (2013) Molecular speciation and mesoscale clustering in formaldehyde-methanol- water solutions in the presence of sodium carbonate. Journal of Physical Chemistry B, 117 (36). pp. 10548-10555. ISSN 1520-6106

Tome, Luciana I. N. and Pinho, Simão P and Jorge, Miguel and Gomes, Jose R. B. and Coutinho, Joao A. P. (2013) Salting-in with a salting-out agent : explaining the cation specific effects on the aqueous solubility of amino acids. Journal of Physical Chemistry B, 117 (20). pp. 6116-6128. ISSN 1520-6106

Bohinc, Klemen and Rescic, Jurij and Dufreche, Jean-Francois and Lue, Leo (2013) Recycling of uranyl from contaminated water. Journal of Physical Chemistry B, 117 (37). pp. 10846-10851.

Darvas, Maria and Jorge, Miguel and D. S. Cordeiro, M. Natalia and Kantorovich, Sofia S and Sega, Marcello and Jedlovszky, Pal (2013) Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid/liquid interface with computer simulations. Journal of Physical Chemistry B, 117 (50). 16148–16156. ISSN 1520-6106

Ottosson, Niklas and Romanova, Anastasia O. and Soderstrom, Johan and Bjorneholm, Olle and Ohrwall, Gunnar and Fedorov, Maxim V. (2012) Molecular sinkers : x-ray photoemission and atomistic simulations of benzoic acid and benzoate at the aqueous solution/vapor interface. Journal of Physical Chemistry B, 116 (43). pp. 13017-13023. ISSN 1520-6106

Tome, Luciana I. N. and Jorge, Miguel and Gomes, Jose R. B. and Coutinho, Joao A. P. (2012) Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution. Journal of Physical Chemistry B, 116 (6). pp. 1831-1842. ISSN 1520-6106

Lousa, Diana and Cianci, M. and Helliwell, J. and Halling, Peter and Baptista, A and Soares, Claudio (2012) Interaction of counterions with subtilisin in acetonitrile : insights from molecular dynamics simulations. Journal of Physical Chemistry B, 116 (20). 5838–5848. ISSN 1520-6106

Idrissi, A. and Vyalov, I. and Kiselev, M. and Fedorov, M. V. and Jedlovszky, P. (2011) Heterogeneity of the local structure in sub- and supercritical ammonia : a voronoi polyhedra analysis. Journal of Physical Chemistry B, 115 (31). pp. 9646-9652. ISSN 1520-6106

Kubiak-Ossowska, Karina and Mulheran, Paul A. (2011) Multiprotein interactions during surface adsorption : a molecular dynamics study of lysozyme aggregation at a charged solid surface. Journal of Physical Chemistry B, 115 (28). pp. 8891-8900. ISSN 1520-6106

Frolov, Andrey I. and Ratkova, Ekaterina L. and Palmer, David and Fedorov, Maxim V. (2011) Hydration thermodynamics using the reference interaction site model : speed or accuracy? Journal of Physical Chemistry B, 115 (19). pp. 6011-6022. ISSN 1520-6106

Tome, Luciana I. N. and Jorge, Miguel and Gomes, Jose R. B. and Coutinho, Joao A. P. (2010) Toward an understanding of the aqueous solubility of amino acids in the presence of salts : a molecular dynamics simulation study. Journal of Physical Chemistry B, 114 (49). pp. 16450-16459. ISSN 1520-6106

Kaziannis, Spyridon and Santabarbara, Stefano and Wright, Joseph A. and Greetham, Gregory M. and Towrie, Michael and Parker, Anthony W. and Pickett, Christopher J. and Hunt, Neil T. (2010) Femtosecond to microsecond photochemistry of a [FeFe]hydrogenase enzyme model compound. Journal of Physical Chemistry B, 114 (46). pp. 15370-15379. ISSN 1520-6106

Terekhova, Irina V. and Romanova, Anastasia O. and Kumeev, Roman S. and Fedorov, Maxim V. (2010) Selective Na+/K+ Effects on the formation of alpha-cyclodextrin complexes with aromatic carboxylic acids: competition for the guest. Journal of Physical Chemistry B, 114 (39). pp. 12607-12613. ISSN 1520-6106

Ratkova, Ekaterina L. and Chuev, Gennady N. and Sergiievskyi, Volodymyr P. and Fedorov, Maxim V. (2010) An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors. Journal of Physical Chemistry B, 114 (37). pp. 12068-12079. ISSN 1520-6106

Belton, David J. and Deschaume, Olivier and Patwardhan, Siddharth V. and Perry, Carole C. (2010) A solution study of silica sondensation and speciation with relevance to in vitro investigations of biosilicification. Journal of Physical Chemistry B, 114 (31). pp. 9947-9955. ISSN 1520-6106

Dawin, Ute C. and Osipov, Mikhail A. and Giesselmann, F. (2010) Electrolyte effects on the chiral induction and on its temperature dependence in a chiral nematic lyotropic liquid crystal. Journal of Physical Chemistry B, 114 (32). pp. 10327-10336. ISSN 1520-6106

Fortuna, Sara and Cheung, David and Troisi, Alessandro (2010) Hexagonal lattice model of the patterns formed by hydrogen-bonded molecules on the surface. Journal of Physical Chemistry B, 114 (5). pp. 1849-1858. ISSN 1520-6106

Dennany, Lynn and Innis, Peter C. and Masdarolomoor, Fatemeh and Wallace, Gordon G., ARC Centre of Excellence for Electromaterials Science, Intelligent Polymer Research Institute, AIIM Facility, Innovation Campus, University of Wollongong, Australia (2010) ESR, raman and conductivity studies on fractionated poly(2-methoxyaniline-5-sulfonic acid). Journal of Physical Chemistry B, 114 (7). pp. 2337-2341. ISSN 1520-6106

Soos, Miroslav and Lattuada, Marco and Sefcik, Jan (2009) Interpretation of light scattering and turbidity measurements in aggregated systems: effect of intra-cluster multiple-light scattering. Journal of Physical Chemistry B, 113 (45). pp. 14962-14970. ISSN 1520-6106

Cheung, David and McMahon, David P. and Troisi, Alessandro (2009) Computational study of the structure and charge-transfer parameters in low-molecular-mass P3HT. Journal of Physical Chemistry B, 113 (28). pp. 9393-9401. ISSN 1520-6106

Kubiak, K. and Mulheran, P.A. (2009) Molecular dynamics simulations of hen egg white lysozyme adsorption at a charged solid surface. Journal of Physical Chemistry B, 113 (36). pp. 12189-12200.

Dennany, Lynn and O'Reilly, Emmet J. and Innis, Peter C. and Wallace, Gordon G. and Forster, Robert J. (2009) Solid state photochemistry of novel composites containing luminescent metal centers and poly(2-methoxyaniline-5-sulfonic acid). Journal of Physical Chemistry B, 113 (21). pp. 7443-7448. ISSN 1520-6106

Lau, K. H. A. and Duran, H. and Knoll, W. (2009) In situ characterization of N-carboxy anhydride polymerization in nanoporous anodic alumina. Journal of Physical Chemistry B, 113 (10). pp. 3179-3189. ISSN 1520-6106

Jorge, Miguel and Gomes, Jose R. B. and Cordeiro, M. Natalia D. S. and Seaton, Nigel A. (2009) Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica. Journal of Physical Chemistry B, 113 (3). pp. 708-718. ISSN 1520-6106

Zelzer, Mischa and Scurr, David and Abdullah, Badr and Urquhart, Andrew J. and Gadegaard, Nikilaj and Bradley, James W. and Alexander, Morgan R. (2009) Influence of the plasma sheath on plasma polymer deposition in advance of a mask and down pores. Journal of Physical Chemistry B, 113 (25). pp. 8487-8494. ISSN 1520-6106

Dennany, Lynn and Innis, Peter C. and Wallace, Gordon G. and Forster, Robert J. (2008) Reversible photoinduced electron transfer in a ruthenium poly(2-methoxyaniline-5-sulfonic acid) composite film. Journal of Physical Chemistry B, 112 (41). pp. 12907-12912. ISSN 1520-6106

Fedorov, Maxim V. and Kornyshev, Alexei A. (2008) Ionic liquid near a charged wall : structure and capacitance of electrical double layer. Journal of Physical Chemistry B, 112 (38). pp. 11868-11872. ISSN 1520-6106

Stewart, A.I. and Clark, I.P. and Towrie, M. and Ibrahim, S.K. and Parker, A.W. and Pickett, C.J. and Hunt, Neil T. (2008) Structure and vibrational dynamics of model compounds of the [fefe]-hydrogenase enzyme system via ultrafast two-dimensional infrared spectroscopy. Journal of Physical Chemistry B, 112 (32). pp. 10023-10032. ISSN 1520-6106

De La Rica, Roberto and Fernandez-Sanchez, Cesar and Cecilia, Jimenez-Jorquera and Baldi, Antonio (2008) Spermine-induced hybridization and charge inversion at the diffuse layer of a DNA-FET. Journal of Physical Chemistry B, 112 (25). pp. 7614-7617. ISSN 1520-6106

Jorge, Miguel and Cordeiro, M. Natalia D. S. (2008) Molecular dynamics study of the interface between water and 2-nitrophenyl octyl ether. Journal of Physical Chemistry B, 112 (8). pp. 2415-2429. ISSN 1520-6106

Wheate, N.J. and Kumar, P.G.A. and Torres, A.M. and Aldrich-Wright, J.R. and Price, W.S. (2008) Examination of cucurbit[7]uril and its host-guest complexes by diffusion nuclear magnetic resonance. Journal of Physical Chemistry B, 112 (8). pp. 2311-2314. ISSN 1520-6106

Hunt, Neil T. and Turner, Andrew R. and Tanaka, Hajime and Wynne, Klaas (2007) The ultrafast dynamics of hydrogen-bonded liquids: Molecular structure-dependent occurrence of normal arrhenius or fractional Stokes-Einstein-Debye rotational diffusive relaxation. Journal of Physical Chemistry B, 111 (32). pp. 9634-9643. ISSN 1520-6106

Omer, Khalid M. and Kanibolotsky, Alexander L. and Skabara, Peter and Perepichka, Igor F. and Bard, Allen J. (2007) Electrochemistry, spectroscopy, and electrogenerated chemiluminescence of some star-shaped truxene-oligofluorene compounds. Journal of Physical Chemistry B, 111 (24). pp. 6612-6619. ISSN 1520-6106

Tuttle, T. and Thiel, W. (2007) Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profiles. Journal of Physical Chemistry B, 111 (26). pp. 7665-7674. ISSN 1520-6106

Tilburey, Graham E. and Patwardhan, Siddharth V. and Huang, Jia and Kaplan, David L. and Perry, Carole C. (2007) Are hydroxyl-containing biomolecules important in biosilicification? A model study. Journal of Physical Chemistry B, 111 (17). pp. 4630-4638. ISSN 1520-6106

Moreno Oliva, Maria and Casado, Juan and Lopez Navarrete, Juan T. and Berridge, Rory and Skabara, Peter and Kanibolotsky, Alexander L. and Perepichka, Igor F. (2007) Electronic and molecular structures of trigonal truxene-core systems conjugated to peripheral fluorene branches. Spectroscopic and theoretical study. Journal of Physical Chemistry B, 111 (16). pp. 4026-4035. ISSN 1520-6106

Peiro, Ana M. and Colombo, Claudia and Doyle, Gerry and Nelson, Jenny and Mills, Andrew and Durrant, James R. (2006) Photochemical reduction of oxygen adsorbed to nanocrystalline tio2 films: a transient absorption and oxygen scavenging study of different tio2 preparations. Journal of Physical Chemistry B, 110 (46). pp. 23255-23263. ISSN 1520-6106

Jorge, M and Gulaboski, R. and Pereira, C. M. and Cordeiro, M. Natalia D. S. (2006) Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene. Journal of Physical Chemistry B, 110 (25). pp. 12530-12538. ISSN 1520-6106

Mills, A. and Wang, J. and Ollis, D.F. (2006) Kinetics of liquid phase semiconductor photoassisted reactions : supporting observations for a pseudo-steady-state model. Journal of Physical Chemistry B, 110. pp. 14386-14390. ISSN 1520-6106

Zhao, Xuebo and Villar-Rodil, Silvia and Fletcher, Ashleigh J. and Thomas, K. Mark (2006) Kinetic isotope effect for H-2 and D-2 quantum molecular sieving in adsorption/desorption on porous carbon materials. Journal of Physical Chemistry B, 110 (20). pp. 9947-9955. ISSN 1520-6106

Lattuada, M and Wu, H and Sefcik, J and Morbidelli, M (2006) Detailed model of the aggregation event between two fractal clusters. Journal of Physical Chemistry B, 110 (13). pp. 6574-6586. ISSN 1520-6106

Berridge, R. and Skabara, P.J. and Pozo-Gonzalo, C. and Kanibolotsky, A. and Lohr, J. and McDouall, J.J.W. and McInnes, E.J.L. and Wolowska, J. and Winder, C. and Sariciftci, N.S. and Harrington, R.W. and Clegg, W. (2006) Incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene architectures: Varying the electroactive dominance of the TTF species in hybrid systems. Journal of Physical Chemistry B, 110 (7). pp. 3140-3152. ISSN 1520-6106

Cravino, A. and Neugebauer, H. and Petr, A. and Skabara, P.J. and Spencer, H.J. and McDouall, J.J.W. and Dunsch, L. and Sariciftci, N.S. (2006) Spectroelectrochemistry of poly(ethylenedithiathiophene) - the sulfur analogue of poly(ethylenedioxythiophene). Journal of Physical Chemistry B, 110 (6). pp. 2662-2667. ISSN 1520-6106

Mills, A. and Wang, J. and McGrady, M.A.S. (2006) Method of rapid assessment of photocatalytic activities of self-cleaning films. Journal of Physical Chemistry B, 110. pp. 18324-18331. ISSN 1520-6106

Kim, D. H. and Lau, K. H. A. and Joo, W. and Peng, J. and Jeong, U. and Hawker, C. J. and Kim, J. K. and Russell, T. P. and Knoll, W. (2006) An optical waveguide study on the nanopore formation in block copolymer/homopolymer thin films by selective solvent swelling. Journal of Physical Chemistry B, 110 (31). pp. 15381-15388. ISSN 1520-6106

Hunt, Neil T. and Turner, Andrew R. and Wynne, Klaas (2005) Inter- and intramolecular hydrogen bonding in phenol derivatives: A model system for poly-L-tyrosine. Journal of Physical Chemistry B, 109 (40). pp. 19008-19017. ISSN 1520-6106

Sweatman, M.B. and Quirke, N. (2005) Gas adsorption in active carbons and the slit-pore model 1: pure gas adsorption. Journal of Physical Chemistry B, 109 (20). pp. 10381-10388. ISSN 1520-6106

Zhao, X.B. and Xiao, B. and Fletcher, A.J. and Thomas, K.M. (2005) Hydrogen adsorption on functionalized nanoporous activated carbons. Journal of Physical Chemistry B, 109 (18). pp. 8880-8888. ISSN 1520-6106

Sweatman, M.B. and Quirke, N. (2005) Gas adsorption in active carbons and the slit-pore model 2 : mixture adsorption prediction with DFT and IAST. Journal of Physical Chemistry B, 109 (20). pp. 10389-10394. ISSN 1520-6106

Khan, I. and Cunningham, D. and Graham, D. and McComb, D.W. and Smith, W.E. (2005) Identification and characterization of active and inactive species for surface-enhanced resonance Raman scattering. Journal of Physical Chemistry B, 109 (8). pp. 3454-3459. ISSN 1520-6106

Hunt, N T and Jaye, A A and Hellman, A and Meech, S R (2004) Ultrafast dynamics of styrene microemulsions, polystyrene nanolatexes, and structural analogues of polystyrene. Journal of Physical Chemistry B, 108 (1). pp. 100-108. ISSN 1520-6106

Sandkuhler, Peter and Sefcik, J. and Morbidelli, M. (2004) Kinetics of aggregation and gel formation in concentrated polystyrene colloids. Journal of Physical Chemistry B, 108 (52). pp. 20105-20121. ISSN 1520-6106

Watson, D.G. (2004) Highly hydrophilic fused aggregates (microsponges) from a C12 spermine bolaamphiphile. Journal of Physical Chemistry B, 108 (24). pp. 8129-8135. ISSN 1520-6106

Lau, K. H. A. and Tan, L. S. and Tamada, K. and Sander, M. S. and Knoll, W. (2004) Highly sensitive detection of processes occurring inside nanoporous anodic alumina templates : a waveguide optical study. Journal of Physical Chemistry B, 108 (30). pp. 10812-10818. ISSN 1520-6106

Hunt, Neil T. and Jaye, Andrew A. and Meech, Stephen R. (2003) Ultrafast dynamics in microemulsions: Optical Kerr effect study of the dispersed oil phase in a carbon disulride-dodecyltrimethylammonium bromide-water microemulsion. Journal of Physical Chemistry B, 107 (15). pp. 3405-3418. ISSN 1520-6106

Sefcik, J and Rankin, S E (2003) Monte Carlo simulations of size and structure of gel precursors in silica polycondensation. Journal of Physical Chemistry B, 107 (1). pp. 52-60. ISSN 1520-6106

Berenguer-Murcia, A. and Fletcher, A.J. and Garcia-Martinez, J. and Cazorla-Amoros, D. and Linares-Solano, A. and Thomas, K.M. (2003) Probe molecule kinetic studies of adsorption on MCM-41. Journal of Physical Chemistry B, 107 (4). pp. 1012-1020. ISSN 1520-6106

Fletcher, A.J. and Benham, M.J. and Thomas, K.M. (2002) Multicomponent vapor sorption on active carbon by combined microgravimetry and dynamic sampling mass spectrometry. Journal of Physical Chemistry B, 106 (30). pp. 7474-7482. ISSN 1520-6106

McLaughlin, C. and Graham, D. and Smith, W.E. (2002) Comparison of resonant and non resonant conditions on the concentration dependence of surface enhanced Raman scattering from a dye adsorbed on silver colloid. Journal of Physical Chemistry B, 106 (21). pp. 5408-5412. ISSN 1520-6106

Geddes, C.D. and Karolin, J. and Birch, D.J.S. (2002) 1 and 2-photon fluorescence anisotropy decay in silicon alkoxide sol-gels: Interpretation in terms of self- assembled nanoparticles. Journal of Physical Chemistry B, 106 (2002). pp. 3835-3841. ISSN 1520-6106

Sweatman, M.B. and Quirke, N. (2001) Characterization of porous materials by gas adsorption at ambient temperatures and high pressure. Journal of Physical Chemistry B, 105 (7). pp. 1403-1411. ISSN 1520-6106

Lue, L. and Blankschtein, D. (1992) Liquid-state theory of hydrocarbon-water systems: application to methane, ethane, and propane. Journal of Physical Chemistry B, 96 (21). pp. 8582-8594. ISSN 1520-6106

This list was generated on Wed Aug 16 13:08:56 2017 BST.