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: 36.
Electronic annealing Fermi Operator Expansion for DFT calculations on metallic systems - Jolyon Aarons and Chris-Kriton Skylaris
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
Energy-structure-function maps: cartography for materials discovery - Graeme M. Day and Andrew I. Cooper
Type: Article
| 2018
Indirect detection of 10B (I = 3) overtone NMR at very fast magic angle spinning - Nghia Tuan Duong, Ilya Kuprov and Yusuke Nishiyama
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
Data for the paper 'Minimising conformational bias in fluoroprolines through vicinal difluorination'
Type: Dataset
| 2018
| University of Southampton
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
Atomistic and coarse grain simulations of the cell envelope of Gram-negative bacteria: what have we learned? - Syma Khalid, Thomas Piggot and Firdaus Samsudin
Type: Article
| 2018
Type: Dataset
| 2018
| Zenodo
| Item not available on this server.
Large‐scale NMR simulations in liquid state: a tutorial - Ilya Kuprov
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
Unexpected finite size effects in interfacial systems: why bigger is not always better - increase in uncertainty of surface tension with bulk phase width - Francis G.J. Longford, Jonathan W. Essex, Chris-Kriton Skylaris and Jeremy G. Frey
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
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
Type: Dataset
| 2018
| University of Southampton
Machine learning for the structure–energy–property landscapes of molecular crystals - Felix Musil, Sandip De, Jack Yang, Joshua E. Campbell, Graeme M. Day and Michele Ceriotti
Type: Article
| 2018
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 A. 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
Effect of probe energy and competing pathways on time-resolved photoelectron spectroscopy signals: the ring-opening of 1,3-cyclohexadiene - Maria Tudorovskya, Russell Minns and Adam Kirrander
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