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Number of items: 72.

Article

Urquhart, Ross James and van Teijlingen, Alexander and Tuttle, Tell (2024) ANI neural network potentials for small molecule pKa prediction. Physical Chemistry Chemical Physics, 26 (36). pp. 23934-23943. ISSN 1463-9084

van Teijlingen, Alexander and Edwards, Daniel C. and Hu, Liao and Lilienkampf, Annamaria and Cockroft, Scott L. and Tuttle, Tell (2024) An active machine learning discovery platform for membrane-disrupting and pore-forming peptides. Physical Chemistry Chemical Physics, 26 (25). pp. 17745-17752. ISSN 1463-9084

Cameron, Robert P. and Alexakis, Emmanouil I. and Arnold, Aidan S. and McArthur, Duncan (2024) Theory of Rayleigh–Brillouin optical activity light scattering applicable to chiral liquids. Physical Chemistry Chemical Physics, 26 (15). pp. 11641-11648. ISSN 1463-9084

Swanson, Hamish W. A. and van Teijlingen, Alexander and Lau, King Hang Aaron and Tuttle, Tell (2024) Martinoid : the peptoid martini force field. Physical Chemistry Chemical Physics, 26 (6). pp. 4939-4953. ISSN 1463-9084

Chong, Magdalene W. S. and Parrott, Andrew J. and Ashworth, David J. and Fletcher, Ashleigh J. and Nordon, Alison (2023) Non-invasive monitoring of the growth of metal–organic frameworks (MOFs) via Raman spectroscopy. Physical Chemistry Chemical Physics, 25 (21). pp. 14869-14878. ISSN 1463-9084

Koshti, Bharti and Swanson, Hamish W. A. and Wilson, Basil and Kshtriya, Vivek and Naskar, Soumick and Narode, Hanuman and Lau, King Hang Aaron and Tuttle, Tell and Gour, Nidhi (2023) Solvent-controlled self-assembly of Fmoc protected aliphatic amino acids. Physical Chemistry Chemical Physics, 25 (16). pp. 11522-11529. ISSN 1463-9084

Fowles, Daniel J. and Palmer, David S. (2023) Solvation entropy, enthalpy and free energy prediction using a multi-task deep learning functional in 1D-RISM. Physical Chemistry Chemical Physics, 25 (9). pp. 6944-6954. ISSN 1463-9084

Dale, Jessica and Howe, C. Peter and Toncrova, Hedvika and Fritzsch, Robby and Greetham, Gregory M. and Clark, Ian P. and Towrie, Michael and Parker, Anthony W. and McLeish, Thomas C. and Hunt, Neil T. (2021) Combining steady state and temperature jump IR spectroscopy to investigate the allosteric effects of ligand binding to dsDNA. Physical Chemistry Chemical Physics, 23 (28). pp. 15352-15363. ISSN 1463-9084

Guilbert, Anne A.Y. and Parr, Zachary S. and Kreouzis, Theo and Woods, Duncan J. and Sprick, Reiner Sebastian and Abrahams, Isaac and Nielsen, Christian B. and Zbiri, Mohamed (2021) Effect of substituting non-polar chains with polar chains on the structural dynamics of small organic molecule and polymer semiconductors. Physical Chemistry Chemical Physics, 23 (12). pp. 7462-7471. ISSN 1463-9084

Pereira, Tatiane O. and Warzecha, Monika and Andrade, Luis H. C. and Silva, Junior R. and Baesso, Mauro L. and McHugh, Callum J. and Calvo-Castro, Jesus and Lima, Sandro M. (2020) True absolute determination of photoluminescence quantum yields by coupling multiwavelength thermal lens and photoluminescence spectroscopy. Physical Chemistry Chemical Physics, 22 (43). pp. 25156-25164. ISSN 1463-9084

Cardona, Javier and Jorge, Miguel and Lue, Leo (2020) Simple corrections for the static dielectric constant of liquid mixtures from model force fields. Physical Chemistry Chemical Physics, 22 (38). pp. 21741-21749. ISSN 1463-9084

Kasprzycki, Piotr and Kopyck, Przemysław and Listkowski, Arkadiusz and Gorski, Aleksander and Radzewicz, Czesław and Birch, David J. S. and Waluk, Jacek and Fita, Piotr (2020) Influence of local microenvironment on the double hydrogen transfer in porphycene. Physical Chemistry Chemical Physics, 22 (30). pp. 17117-17128. ISSN 1463-9084

Edkins, Robert M. and Appel, Markus and Seydel, Tilo and Edkins, Katharina (2020) The modifying effect of supramolecular gel fibres on the diffusion of paracetamol and ibuprofen sodium on the picosecond timescale. Physical Chemistry Chemical Physics, 22 (19). pp. 10838-10844. ISSN 1463-9084

Lane, Paul D. and Reichenbach, Judith and Farrell, Andrew J. and Ramakers, Lennart A.I. and Adamczyk, Katrin and Hunt, Neil T. and Wynne, Klaas (2020) Experimental observation of nanophase segregation in aqueous salt solutions around the predicted liquid-liquid transition in water. Physical Chemistry Chemical Physics, 22 (17). pp. 9438-9447. ISSN 1463-9084

Ben Yaala, Marwa and Saeedi, Arsalan and Scherrer, Dan-Felix and Moser, Lucas and Steiner, Roland and Zutter, Marco and Oberkofler, Martin and De Temmerman, Gregory and Marot, Laurent and Meyer, Ernst (2019) Plasma-assisted catalytic formation of ammonia in N 2–H 2 plasma on a tungsten surface. Physical Chemistry Chemical Physics, 21 (30). pp. 16623-16633. ISSN 1463-9084

Seydel, Tilo and Edkins, Robert M. and Edkins, Katharina (2019) Picosecond self-diffusion in ethanol-water mixtures. Physical Chemistry Chemical Physics, 21 (18). pp. 9547-9552. ISSN 1463-9084

Russell, Ben A. and Kubiak-Ossowska, Karina and Chen, Yu and Mulheran, Paul A. (2019) Critical role of tyrosine-20 in formation of gold nanoclusters within lysozyme : a molecular dynamics study. Physical Chemistry Chemical Physics, 21 (9). pp. 4907-4911. ISSN 1463-9084

Richardson, Peter M. and John, Richard O. and Parrott, Andrew J. and Rayner, Peter J. and Iali, Wissam and Nordon, Alison and Halse, Meghan E. and Duckett, Simon B. (2018) Quantification of hyperpolarisation efficiency in SABRE and SABRE-Relay enhanced NMR spectroscopy. Physical Chemistry Chemical Physics, 20 (41). pp. 26362-26371. ISSN 1463-9084

Payne, Julia L. and Ni, Chengsheng and Harwell, Jonathon R. and Jagadamma, Lethy Krishnan and McDonald, Calum and Mariotti, Davide and Samuel, Ifor D. W. and Irvine, John T. S. (2018) Probing the structure–property–composition relationship in organic–inorganic tri-halide perovskites. Physical Chemistry Chemical Physics, 20 (31). pp. 20489-20496. ISSN 1463-9084

Aitchison, Hannah and Lu, Hao and Ortiz de la Morena, Rodrigo and Cebula, Izabela and Zharnikov, Michael and Buck, Manfred (2018) Self-assembly of 1,3,5-benzenetribenzoic acid on Ag and Cu at the liquid/solid interface. Physical Chemistry Chemical Physics, 20 (4). pp. 2731-2740. ISSN 1463-9084

Mancini, Onorio and Wellbrock, Thorben and Rolinski, Olaf J. and Kubiak-Ossowska, Karina and Mulheran, Paul A. (2018) Probing beta amyloid aggregation using fluorescence anisotropy : experiments and simulation. Physical Chemistry Chemical Physics, 20 (6). pp. 4216-4225. ISSN 1463-9084

Ruggiero, Michael T. and Krynski, Marcin and Kissi, Eric Ofosu and Sibik, Juraj and Markl, Daniel and Tan, Nicholas Y. and Arslanov, Denis and Van Der Zande, Wim and Redlich, Britta and Korter, Timothy M. and Grohganz, Holger and Löbmann, Korbinian and Rades, Thomas and Elliott, Stephen R. and Zeitler, J. Axel (2017) The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisation. Physical Chemistry Chemical Physics, 19 (44). pp. 30039-30047. ISSN 1463-9084

Aitchison, Hannah and Meyerbröker, Nikolaus and Lee, Tien-Lin and Zegenhagen, Jörg and Potter, Thomas and Früchtl, Herbert and Cebula, Izabela and Buck, Manfred (2017) Underpotential deposition of Cu on Au(111) from neutral chloride containing electrolyte. Physical Chemistry Chemical Physics, 19. pp. 24146-24153. ISSN 1463-9084

Hithell, Gordon and González-Jiménez, Mario and Greetham, Gregory M. and Donaldson, Paul M. and Towrie, Michael and Parker, Anthony W. and Burley, Glenn A. and Wynne, Klaas and Hunt, Neil (2017) Ultrafast 2D-IR and optical Kerr effect spectroscopy reveal the impact of duplex melting on the structural dynamics of DNA. Physical Chemistry Chemical Physics, 2017 (16). pp. 10333-10342. ISSN 1463-9084

Mosunov, Andrei A and Pashkova, Irina and Sidorova, Maria and Pronozin, Artem and Lantushenko, Anastasia and Prylutskyy, Yuriy I and Parkinson, John A and Evstigneev, Maxim P (2017) Determination of equilibrium constant of C60 fullerene binding with drug molecules. Physical Chemistry Chemical Physics, 19 (9). pp. 6777-6784. ISSN 1463-9084

Russell, Ben Allan and Jachimska, Barbara and Komorek, Paulina and Mulheran, Paul and Chen, Yu (2017) Lysozyme encapsulated gold nanoclusters : effects of cluster synthesis on natural protein characteristics. Physical Chemistry Chemical Physics. pp. 1-8. ISSN 1463-9084

Liu, Yao and Ward, Martin R. and Alexander, Andrew J. (2017) Polarization independence of laser-induced nucleation in supersaturated aqueous urea solutions. Physical Chemistry Chemical Physics, 19 (5). pp. 3464-3467. ISSN 1463-9084

Russell, B. A. and Mulheran, P. A. and Birch, D. J. S. and Chen, Y. (2016) Probing the sudlow binding site with warfarin : how does gold nanocluster growth alter human serum albumin? Physical Chemistry Chemical Physics, 18 (33). pp. 22874-22878. ISSN 1463-9084

Ramos Sasselli, I. and Ulijn, R. V. and Tuttle, T. (2016) CHARMM force field parameterization protocol for self-assembling peptide amphiphiles : the Fmoc moiety. Physical Chemistry Chemical Physics, 18 (6). pp. 4659-4667. ISSN 1463-9084

Ivanistsev, Vladislav and Méndez-Morales, Trinidad and Lynden-Bell, Ruth M. and Varela, Luis M. and Cabeza, Oscar and Gallego, Luis J. and Varela, Luis M. and Fedorov, Maxim V. (2016) Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid–graphene electrode interfaces. Physical Chemistry Chemical Physics, 18 (2). pp. 1302-1310. ISSN 1463-9084

Kubiak-Ossowska, Karina and Cwieka, Monika and Kaczynska, Agnieszka and Jachimska, Barbara and Mulheran, Paul A. (2015) Lysozyme adsorption at a silica surface using simulation and experiment : effects of pH on protein layer structure. Physical Chemistry Chemical Physics, 17 (37). pp. 24070-24077. ISSN 1463-9084

Russell, B. A. and Kubiak-Ossowska, K. and Mulheran, P. A. and Birch, D. J. S. and Chen, Y. (2015) Locating the nucleation sites for protein encapsulated gold nanoclusters : a molecular dynamics and fluorescence study. Physical Chemistry Chemical Physics, 17 (34). pp. 21935-21941. ISSN 1463-9084

Cairns, RA and Bingham, R and Trines, RGM and Norreys, P (2015) Weak collisionless shocks in laser-plasmas. Physical Chemistry Chemical Physics, 57. 044008. ISSN 1463-9084

Kearns, H. and Shand, N. C. and Smith, W. E. and Faulds, K. and Graham, D. (2015) 1064 nm SERS of NIR active hollow gold nanotags. Physical Chemistry Chemical Physics, 17 (3). pp. 1980-1986. ISSN 1463-9084

Cameron, Robert P and Barnett, Steve (2014) Optical activity in the scattering of structured light. Physical Chemistry Chemical Physics, 16. pp. 25819-25829. ISSN 1463-9084

McLintock, Alison and Lee, Hye Jin and Wark, Alastair (2013) Stabilized gold nanorod–dye conjugates with controlled resonance coupling create bright surface-enhanced resonance Raman nanotags. Physical Chemistry Chemical Physics, 15 (43). pp. 18835-18843. ISSN 1463-9084

Wu, Yilei and Stefl, Martin and Olzynska, Agnieszka and Hof, Martin and Yahioglu, Gokhan and Yip, Philip and Casey, Duncan R. and Ces, Oscar and Humpolickova, Jana and Kuimova, Marina K. (2013) Molecular rheometry : direct determination of viscosity in Lo and Ld lipid phases via fluorescence lifetime imaging. Physical Chemistry Chemical Physics, 15 (36). pp. 14986-14993. ISSN 1463-9084

Futamura, Ryusuke and Jorge, Miguel and Gomes, José R B (2013) Role of the organic linker in the early stages of the templated synthesis of PMOs. Physical Chemistry Chemical Physics, 15 (17). pp. 6166-6169. ISSN 1463-9084

Harper, Mhairi M. and McKeating, Kristy S. and Faulds, Karen (2013) Recent developments and future directions in SERS for bioanalysis. Physical Chemistry Chemical Physics, 15 (15). pp. 5312-5328. ISSN 1463-9084

Prylutskyy, Yuriy I. and Buchelnikov, Anatoly S. and Voronin, Dmitry P. and Kostjukov, Viktor V. and Ritter, Uwe and Parkinson, John A. and Evstigneev, Maxim P. (2013) C60 fullerene aggregation in aqueous solution. Physical Chemistry Chemical Physics, 15 (23). pp. 9351-9360. ISSN 1463-9084

Jones, J. W. and Lue, L. and Saiani, A. and Tiddy, G. J. T. (2012) Density, DSC, X-ray and NMR measurements through the gel and lamellar phase transitions of 1-myristoyl-2-stearoyl-sn-glycero-3-phosphatidylcholine (MSPC) and 1-stearoyl-2-myristoyl-sn-glycero-3-phosphatidylcholine (SMPC : observation of slow relaxation processes and mechanisms of phase transitions. Physical Chemistry Chemical Physics, 14 (16). pp. 5452-5469. ISSN 1463-9084

Wynne, Klaas and Hunt, Neil T. (2012) Ultrafast chemical dynamics. Physical Chemistry Chemical Physics, 14 (18). pp. 6154-6155. ISSN 1463-9084

Fedorov, Maxim V. and Lynden-Bell, R. M. (2012) Probing the neutral graphene-ionic liquid interface: insights from molecular dynamics simulations. Physical Chemistry Chemical Physics, 14 (8). pp. 2552-2556. ISSN 1463-9084

Adamczyk, Katrin and Candelaresi, Marco and Kania, Rafal and Robb, Kirsty and Bellota-Anton, Cesar and Greetham, Gregory M. and Pollard, Mark R. and Towrie, Michael and Parker, Anthony W. and Hoskisson, Paul A. and Tucker, Nicholas P. and Hunt, Neil T. (2012) The effect of point mutation on the equilibrium structural fluctuations of ferric Myoglobin. Physical Chemistry Chemical Physics, 14 (20). pp. 7411-7419. ISSN 1463-9084

Lynden-Bell, R. M. and Frolov, A. I. and Fedorov, M. V. (2012) Electrode screening by ionic liquids. Physical Chemistry Chemical Physics, 14 (8). pp. 2693-2701. ISSN 1463-9084

Montgomery, Neil A. and Hedley, Gordon J. and Ruseckas, Arvydas and Denis, Jean-Christophe and Schumacher, Stefan and Kanibolotsky, Alexander L. and Skabara, Peter and Galbraith, Ian and Turnbull, Graham A. and Samuel, Ifor D. W. (2012) Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules. Physical Chemistry Chemical Physics, 14 (25). pp. 9176-9184. ISSN 1463-9084

Jones, Andrew O. F. and Lemee-Cailleau, Marie-Helene and Martins, David M. S. and McIntyre, Garry J. and Oswald, Iain D. H. and Pulham, Colin R. and Spanswick, Christopher K. and Thomas, Lynne H. and Wilson, Chick C. (2012) Temperature dependent solid-state proton migration in dimethylurea–oxalic acid complexes. Physical Chemistry Chemical Physics, 14 (38). pp. 13273-13283. ISSN 1463-9084

Hantal, Gyoergy and Voroshylova, Iuliia and Cordeiro, M. Natalia D. S. and Jorge, Miguel (2012) A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods. Physical Chemistry Chemical Physics, 14 (15). pp. 5200-5213. ISSN 1463-9084

Liu, Tao and Cheung, David and Troisi, Alessandro (2011) Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells. Physical Chemistry Chemical Physics, 13 (48). pp. 21461-21470. ISSN 1463-9084

Amaro, Mariana and Birch, David J. S. and Rolinski, Olaf J. (2011) Beta-amyloid oligomerisation monitored by intrinsic tyrosine fluorescence. Physical Chemistry Chemical Physics, 13 (14). pp. 6434-6441. ISSN 1463-9084

O'Reilly, Emmet J and Dennany, Lynn and Griffith, Darren and Moser, Francois and Keyes, Tia E and Forster, Robert J (2011) Ground and excited state communication within a ruthenium containing benzimidazole metallopolymer. Physical Chemistry Chemical Physics, 13 (15). pp. 7095-7101. ISSN 1463-9084

Kaziannis, Spyridon and Wright, Joseph A. and Candelaresi, Marco and Kania, Rafal and Greetham, Gregory M. and Parker, Anthony W. and Pickett, Christopher J. and Hunt, Neil T. (2011) The role of CN and CO ligands in the vibrational relaxation dynamics of model compounds of the [FeFe]-hydrogenase enzyme. Physical Chemistry Chemical Physics, 13 (21). pp. 10295-10305. ISSN 1463-9084

Fedorov, Maxim V. and Goodman, Jonathan M. and Nerukh, Dmitry and Schumm, Stephan (2011) Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis. Physical Chemistry Chemical Physics, 13 (6). pp. 2294-2299. ISSN 1463-9084

Fedorov, Maxim V. and Arif, Raz N. and Frolov, Andrey I. and Kolar, Martin and Romanova, Anastasia O. and Rozhin, Aleksey G. (2011) Salting out in organic solvents : a new route to carbon nanotube bundle engineering. Physical Chemistry Chemical Physics, 13 (27). pp. 12399-12402. ISSN 1463-9084

Kondrat, S. and Georgi, N. and Fedorov, M. V. and Kornyshev, A. A. (2011) A superionic state in nano-porous double-layer capacitors : insights from Monte Carlo simulations. Physical Chemistry Chemical Physics, 13 (23). pp. 11359-11366. ISSN 1463-9084

Garrido, Nuno M. and Jorge, Miguel and Queimada, Antonio J. and Gomes, Jose R. B. and Economou, Ioannis G. and Macedo, Eugenia A. (2011) Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation : a comparison of current force fields and the development of a new parameter set for accurate solvation data. Physical Chemistry Chemical Physics, 13 (38). pp. 17384-17394. ISSN 1463-9084

Garrido, Nuno M. and Jorge, Miguel and Queimada, Antonio J. and Macedo, Eugenia A. and Economou, Ioannis G. (2011) Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity. Physical Chemistry Chemical Physics, 13 (20). pp. 9155-9164. ISSN 1463-9084

Hantal, Gyoergy and Cordeiro, M. Natalia D. S. and Jorge, Miguel (2011) What does an ionic liquid surface really look like? Unprecedented details from molecular simulations. Physical Chemistry Chemical Physics, 13 (48). pp. 21230-21232. ISSN 1463-9084

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

Turton, D.A. and Wynne, K. and Martin, D.F. (2010) Optical Kerr-effect study of trans- and cis-1,2-dichloroethene: liquid-liquid transition or super-Arrhenius relaxation. Physical Chemistry Chemical Physics, 12. pp. 4191-4200. ISSN 1463-9084

Dennany, Lynn and Sherrell, Peter and Chen, Jun and Innis, Peter C. and Wallace, Gordon G. and Minett, Andrew I., Intelligent Polymer Research Institute and ARC Centre of Excellence for Electromaterials Science, University of Wollongong, Australia (2010) EPR characterisation of platinum nanoparticle functionalised CNT hybrid materials. Physical Chemistry Chemical Physics, 12. pp. 4135-4141. ISSN 1463-9084

Kania, Rafal and Stewart, Andrew I. and Clark, Ian P. and Greetham, Gregory M. and Parker, Anthony W. and Towrie, Michael and Hunt, Neil T. (2010) Investigating the vibrational dynamics of a 17e(-) metallocarbonyl intermediate using ultrafast two dimensional infrared spectroscopy. Physical Chemistry Chemical Physics, 12 (5). pp. 1051-1063. ISSN 1463-9084