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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 2018

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Number of items: 33.

Type: Article | 2018

Separating the coherence transfer from chemical shift evolution in high-resolution Pure Shift COSY NMR - Juan A. Aguilar, Raquel Belda, Benjamin R. Gaunt, Alan M. Kenwright and Ilya Kuprov
Type: Article | 2018

Large-scale analysis of water stability in bromodomain binding pockets with grand canonical Monte Carlo - Matteo Aldeghi, Gregory A Ross, Michael J. Bodkin, Jonathan W. Essex, Stefan Knapp and Philip C. Biggin
Type: Article | 2018

Ligand binding free energies with adaptive water networks: two-dimensional grand canonical alchemical perturbations - Hannah E. Bruce Macdonald, Christopher Cave-Ayland, Gregory A. Ross and Jonathan W. Essex
Type: Article | 2018

Protein assemblies ejected directly from native membranes yield complexes for mass spectrometry - Dror S. Chorev, Lindsay A. Baker, Di Wu, Victoria Beilsten-Edmands, Sarah L. Rouse, Tzviya Zeev-Ben-Mordehai, Chimari Jiko, Firdaus Samsudin, Christoph Gerle, Syma Khalid, Alastair Stewart, Stephen J. Matthews, Kay Grunewald and Carol V. Robinson
Type: Article | 2018

Type: Article | 2018

Type: Article | 2018 | Item not available on this server.

Ideal vs real: simulated annealing of experimentally derived and geometric platinum nanoparticles - Tom Ellaby, Jolyon Aarons, Aakash Varambhia, Lewys Jones, Peter D. Nellist, Dogan Ozkaya, Misbah Sarwar, David Thompsett and Chris-Kriton Skylaris
Type: Article | 2018

Minimising conformational bias in fluoroprolines through vicinal difluorination - Gert-Jan Hofman, Emile Ottoy, Mark Light, Bruno Kieffer, Ilya Kuprov, José C. Martins, Davy Sinnaeve and Bruno Linclau
Type: Article | 2018

Directional porin binding of intrinsically disordered protein sequences promotes colicin epitope display in the bacterial periplasm - Nicholas G. Housden, Patrice Rassam, Sejeong Lee, Mohd Samsudin, Renata Kaminska, Connor Sharp, Jonathan D. Goult, Marie-Louise Francis, Syma Khalid, Hayley Bayley and Colin Kleanthous
Type: Article | 2018

A thermodynamic funnel drives bacterial lipopolysaccharide transfer in the TLR4 pathway - Roland G. Huber, Nils A. Berglund, Vasileios Kargas, Jan K. Marzinek, Daniel A. Holdbrook, Syma Khalid, Thomas J. Piggot, Artur Schmidtchen and Peter J. Bond
Type: Article | 2018 | Item not available on this server.

Near-ideal xylene selectivity in adaptive molecular pillar[n]arene crystals - Kecheng Jie, Ming Liu, Yujuan Zhou, Marc A. Little, Angeles Pulido, Samantha Y. Chong, Andrew Stephenson, Ashlea R. Hughes, Fumiyasu Sakakibara, Tomoki Ogoshi, Frederic Blanc, Graeme M. Day, Feihe Huang and Andrew I. Cooper
Type: Article | 2018

Type: Article | 2018

Type: Article | 2018

Surface reconstruction amendment to the intrinsic sampling method - Francis G.J. Longford, Jonathan W. Essex, Chris-Kriton Skylaris and Jeremy G. Frey
Type: Article | 2018

Type: Article | 2018

Calculation of surface potentials of the silica-water interface using molecular dynamics: challenges and opportunities - Benjamin Lowe, Chris-Kriton Skylaris, Nicolas Green, Yasushi Shibuta and Toshiya Sakata
Type: Article | 2018

Molecular dynamics simulation of potentiometric sensor response: Effect of biomolecules, surface morphology and surface charge - Benjamin Mark Lowe, Chris-Kriton Skylaris, Nicolas G. Green, Yasushi Shibuta and Toshiya Sakata
Type: Article | 2018

Dataset for "Interfacial Physics of Field-Effect Biosensors" - Benjamin, Mark Lowe, Nicolas Green and Chris-Kriton Skylaris
Type: Dataset | 2018 | University of Southampton

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage - David P. Mcmahon, Andrew Stephenson, Samantha Y. Chong, Marc A. Little, James T.A. Jones, Andrew I. Cooper and Graeme M. Day
Type: Article | 2018

Dataset for Mapping the complete reaction coordinate of a complex chemical reaction - Russell Minns, Adam, David Smith, Emily, Maria Warne, Darren Bellshaw, Maria Tudorovskya, Adam Kirrander, Daniel Horke, Richard Chapman, Cephise Cacho, Emma Springate and Alfred Jones
Type: Dataset | 2018 | University of Southampton

The role of the jaw subdomain of peptidoglycan glycosyltransferases for lipid II polymerization - Avinash S. Punekar, Firdaus Samsudin, Adrian J. Lloyd, Christopher G Dowson, David J. Scott, Syma Khalid and David I. Roper
Type: Article | 2018

Measuring spin relaxation rates using satellite exchange NMR spectroscopy - Gerard P. Robertson, Barbara Odell, Ilya Kuprov, Darren J. Dixon and Timothy D. W. Claridge
Type: Article | 2018 | Item availability restricted.

Optimal control of mirror pulses for cold-atom interferometry - Jack Cameron Saywell, Ilya Kuprov, David Goodwin, Max Carey and Timothy Freegarde
Type: Article | 2018

Mapping the complete reaction path of a complex photochemical reaction - Adam D. Smith, Emily M. Warne, Darren Bellshaw, Daniel Horke, Maria Tudorovskya, Emma Springate, Alfred Jones, Cephise Cacho, Richard T. Chapman, Adam Kirrander and Russell S. Minns
Type: Article | 2018

1H line width dependence on MAS speed in solid state NMR – comparison of experiment and simulation - Ulrich Sternberg, Raiker Witter, Ilya Kuprov, Jonathan M. Lamley, Andres Oss, Józef R. Lewandowski and Ago Samoson
Type: Article | 2018

Evaluating anti-CD32b F(ab) conformation using molecular dynamics and small-angle X-ray scattering - Emma, Jill Sutton, Richard Bradshaw, Christian Orr, Björn Frendéus, Gunilla Larsson, Ingrid Teige, Mark Cragg, Ivo Tews and Jonathan W. Essex
Type: Article | 2018

Lanthanide‐induced relaxation anisotropy - Elizaveta Suturina, Kevin Mason, Carlos F.G.C. Geraldes, Nicholas F. Chilton, David Parker and Ilya Kuprov
Type: Article | 2018

Evaluating the energetic driving force for co-crystal formation - Christopher Robert Taylor and Graeme M. Day
Type: Article | 2018

Type: Article | 2018

DFT calculation of oxygen adsorption on platinum nanoparticles: coverage and size effects - Lucas Garcia Verga, Jolyon Aarons, M Sarwar, D. Thompsett, Andrea E. Russell and Chris-Kriton Skylaris
Type: Article | 2018

DL_MG: a parallel multigrid Poisson and Poisson−Boltzmann solver for electronic structure calculations in vacuum and solution - James C. Womack, Lucian Anton, Jacek Dziedzic, Phil J. Hasnip, Matt I. J. Probert and Chris-Kriton Skylaris
Type: Article | 2018

Large–scale computational screening of molecular organic semiconductors using crystal structure prediction - Jack Yang, De Sandip, Joshua Campbell, Sean Li, Michele Ceriotti and Graeme M. Day
Type: Article | 2018

This list was generated on Tue Feb 25 01:57:03 2020 GMT.
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