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Items where Division is "Faculties (pre 2018 reorg) > Faculty of Natural and Environmental Sciences (pre 2018 reorg) > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
School of Chemistry > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)" and Year is 2017

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Number of items: 40.

Predicting the oxygen-binding properties of platinum nanoparticle ensembles by combining high-precision electron microscopy and density functional theory - Jolyon Aarons, Lewys Jones, Aakash Varambhia, Katherine E. MacArthur, Dogan Ozkaya, Misbah Sarwar, Chris-Kriton Skylaris and Peter D. Nellist
Type: Article | 2017

Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2 - Darren Bellshaw, Daniel A. Horke, Adam D. Smith, Hannah M. Watts, Edward Jager, Emma Springate, Oliver Alexander, Cephise Cacho, Richard T. Chapman, Adam Kirrander and Russell S. Minns
Type: Article | 2017

Progress in molecular dynamics simulations of gram-negative bacterial cell envelopes - Alister Boags, Pin-chia Hsu, Firdaus Samsudin, Peter J. Bond and Syma Khalid
Type: Article | 2017

Type: Article | 2017

Type: Article | 2017

CD1b-restricted GEM T cell responses are modulated by Mycobacterium tuberculosis mycolic acid meromycolate chains - Andrew Chancellor, Anna Tocheva, Christopher Cave-Ayland, Liku Bekele Tezera, Andrew White, Juma'a Al Dulayymi, John Bridgeman, Ivo Tews, Susan Wilson, Nikolai Lissin, Marc Tebruegge, Benjamin Marshall, Sally Sharpe, Timothy Elliott, Chris-Kriton Skylaris, Jonathan W. Essex, Mark Baird, Stephan D. Gadola, Paul Elkington and Salah Mansour
Type: Article | 2017

Application of computational methods to the design and characterisation of porous molecular materials - Jack D. Evans, Kim E. Jelfs, Graeme M. Day and Christian J. Doonan
Type: Article | 2017

Efficient high-harmonic generation from a stable and compact ultrafast Yb-fiber laser producing 100 micro-joule, 350 fs pulses based on bendable photonic-crystal fiber - James S. Feehan, Jonathan H.V. Price, Thomas Butcher, William S. Brocklesby, Jeremy G. Frey and David J. Richardson
Type: Article | 2017

Type: Conference or Workshop Item | 2017

Type: Conference or Workshop Item | 2017

Heterometallic Zn3Ln3 ensembles containing (μ6-CO3) ligand and triangular disposition of Ln3+ ions: Analysis of single-molecule toroic (SMT) and single-molecule magnet (SMM) behavior - Joydeb Goura, Enrique Colacio, Juan Manuel Herrera, Elizaveta A. Suturina, Ilya Kuprov, Yanhua Lan, Wolfgang Wernsdorfer and Vadapalli Chandrasekhar
Type: Article | 2017

Type: Article | 2017

Efficient simulation of ultrafast magnetic resonance experiments - Ludmilla Guduff, Ahmed, Jassim Allami, Carine van Heijenoort, Jean-Nicolas Dumez and Ilya Kuprov
Type: Article | 2017

Electronically excited states in solution via a smooth dielectric model combined with equation-of-motion coupled cluster theory - J. Coleman Howard, James C. Womack, Jacek Dziedzic, Chris-Kriton Skylaris, Benjamin P. Pritchard and T. Daniel Crawford
Type: Article | 2017

CHARMM-GUI Martini Maker for modeling and simulation of complex bacterial membranes with lipopolysaccharides - Pin-Chia Hsu, Bart M.H. Bruininks, Damien, Francis Jefferies, Paulo C.T. Souza, Jumin Lee, Dhilon S. Patel, Siewert J. Marrink, Yifei Qi, Syma Khalid and Wonpil Im
Type: Article | 2017

Type: Article | 2017

Type: Article | 2017

Electronic lab notebooks: can they replace paper? - Samantha Kanza, Cerys Willoughby, Nicholas Gibbins, Richard J. Whitby, Jeremy Frey, Jana Erjavec, Klemen Zupančič, Matjaž Hren and Katarina Kovač
Type: Article | 2017

Type: Thesis | 2017 | University of Southampton | Item availability restricted.

Molecular dynamics investigation of surface potential changes at the oxide-electrolyte interface for field-effect transistor biosensors - Benjamin Lowe, Chris-Kriton Skylaris, Nicolas Green, Yasushi Shibuta and Toshiya Sakata
Type: Conference or Workshop Item | 2017 | Item not available on this server.

Molecular dynamics investigation of the field-effect at the technologically relevant silica-electrolyte interface - Benjamin Lowe, Chris-Kriton Skylaris, Nicolas Green, Yasushi Shibuta and Toshiya Sakata
Type: Conference or Workshop Item | 2017 | Item not available on this server.

Field-effect sensors – from pH sensing to biosensing: sensitivity enhancement using streptavidin-biotin as a model system - Benjamin Lowe, Kai Sun, Ioannis Zeimpekis-Karakonstantinos, Chris-Kriton Skylaris and Nicolas Green
Type: Article | 2017

Time domain simulation of Gd3+-Gd3+ distance measurements by EPR - Nurit Manukovsky, Akiva Feintuch, Ilya Kuprov and Daniella Goldfarb
Type: Article | 2017

Performance of the AMOEBA water model in the vicinity of QM solutes: a diagnosis using energy decomposition analysis - Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon and Martin Head-Gordon
Type: Article | 2017

PARASHIFT Probes:: solution NMR and X-ray structural studies of macrocyclic ytterbium and yttrium complexes - Kevin Mason, Nicola J. Rogers, Elizaveta Suturina, Ilya Kuprov, Juan A. Aguilar, Andrei S. Batsanov, Dimitry S. Yufit and David Parker
Type: Article | 2017

The plot thickens, gelation by phenylalanine in water and dimethyl sulfoxide - Karol P. Nartowski, Susana M. Ramalhete, Peter C. Martin, Jamie S. Foster, Margaux Heinrich, Mark D. Eddleston, Hayley R. Green, Graeme M. Day, Yaroslav Z. Khimyak and Gareth O. Lloyd
Type: Article | 2017

Type: Article | 2017

On the calculation of acyl chain order parameters from lipid simulations - Thomas J. Piggot, Jane R. Allison, Richard B. Sessions and Jonathan W. Essex
Type: Article | 2017

Functional materials discovery using energy–structure–function maps - Angeles Pulido, Linjiang Chen, Tomasz Kaczorowski, Daniel Holden, Marc A. Little, Samantha Y. Chong, Benjamin J. Slater, David P. Mcmahon, Baltasar Bonillo, Chloe J. Stackhouse, Andrew Stephenson, Christopher M. Kane, Rob Clowes, Tom Hasell, Andrew I. Cooper and Graeme M. Day
Type: Article | 2017

Constructive quantum interference in a bis-copper six-porphyrin nanoring - Sabine Richert, Jonathan Cremers, Ilya Kuprov, Martin D. Peeks, Harry L. Anderson and Christiane R. Timmel
Type: Article | 2017

Quantifying the exchange coupling in linear copper porphyrin oligomers - Sabine Richert, Ilya Kuprov, Martin D. Peeks, Elizaveta Suturina, Jonathan Cremers, Harry L. Anderson and Christiane R. Timmel
Type: Article | 2017

Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo - Gregory A. Ross, Hannah E. Bruce Macdonald, Christopher Cave-Ayland, Ana I. Cabedo Martinez and Jonathan W. Essex
Type: Article | 2017

Braun’s lipoprotein facilitates OmpA interaction with the Escherichia coli cell wall - Mohd Samsudin, Alister Boags, Thomas Piggot and Syma Khalid
Type: Article | 2017

Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy - Marcin Selent, Jonas Nyman, Juho Roukala, Marek Ilczyszyn, Raija Oilunkaniemi, Peter Bygrave, Risto Laitinen, Jukka Jokisaari, Graeme Day and Perttu Lantto
Type: Article | 2017

Computationally-guided synthetic control over pore size in isostructural porous organic cages - A.G. Slater, P.S. Reiss, A. Pulido, M.A. Little, D.L. Holden, L. Chen, S.Y. Chong, B.M. Alston, R. Clowes, M. Haranczyk, M.E. Briggs, T. Hasell, G.M. Day and A.I. Cooper
Type: Article | 2017

Beyond Bleaney's theory: experimental and theoretical analysis of periodic trends in lanthanide induced chemical shift - Elizaveta Suturina, Kevin Mason, Carlos F.G.C. Geraldes, Ilya Kuprov and David Parker
Type: Article | 2017

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory - Valerio Vitale, Jacek Dziedzic, Alex Albaugh, Anders M.N. Niklasson, Teresa Head-Gordon and Chris-Kriton Skylaris
Type: Article | 2017

Rationalization of anomalous pseudocontact shifts and their solvent dependence in a series of C3-symmetric lanthanide complexes - Michele Vonci, Kevin Mason, Elizaveta Suturina, Andrew T. Frawley, Steven, Graham Worswick, Ilya Kuprov, David Parker, Eric J.L. McInnes and Nicholas F. Chilton
Type: Article | 2017

Type: Article | 2017

Type: Article | 2017

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