Items where Division is "Current Faculties > Faculty of Engineering and Physical Sciences > Chemistry and Chemical Engineering > Computational Systems Chemistry
Chemistry and Chemical Engineering > Computational Systems Chemistry" and Year is 2018
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Number of items: 28.
Article
Correspondence between electronic structure calculations and simulations:: nonadiabatic dynamics in CS2 - Darren Bellshaw, Russell Minns and Adam Kirrander
Type: Article
| 2018
Insights into the charge-transfer mechanism of organic photovoltaics: Effect of domain size - Gabriele Boschetto, Michal Krompiec and Chris-Kriton Skylaris
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
Explaining crystallization preferences of two polyphenolic diastereoisomers by crystal structure prediction - Marta Dudek and Graeme M. Day
Type: Article
| 2018
Feedback control optimisation of ESR experiments - David L. Goodwin, William K. Myers, Christiane R. Timmel and Ilya Kuprov
Type: Article
| 2018
Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity - David J. Huggins, Philip C. Biggin, Marc A. Dämgen, Jonathan W. Essex, Sarah A. Harris, Richard H. Henchman, Syma Khalid, Antonija Kuzmanic, Charles A. Laughton, Julien Michel, Adrian J. Mulholland, Edina Rosta, Mark S.P. Sansom and Marc W. van der Kamp
Type: Article
| 2018
| Item not available on this server.
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
Pervasive delocalisation error causes spurious proton transfer in organic acid-base co-crystals - Luc M. LeBlanc, Stephen G. Dale, Christopher R. Taylor, Axel D. Becke, Graeme M. Day and Erin R. Johnson
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
Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry - Emily N. Pinter, Lee S. Cantrell, Graeme M. Day and Kraig A. Wheeler
Type: Article
| 2018
Improved understanding of aqueous solubility modeling through topological data analysis - Mariam Pirashvili, Jacek Brodzki, Francisco Belchi guillamon, Mahesan Niranjan, Jeremy G. Frey and Lee Steinberg
Type: Article
| 2018
Prediction of the closed conformation and insights into the mechanism of the membrane enzyme LpxR - Graham M. Saunders, Hannah E. Bruce Macdonald, Jonathan W. Essex and Syma Khalid
Type: Article
| 2018
Transmembrane exchange of fluorosugars: Characterization of red cell GLUT1 kinetics using 19F NMR - Dmitry Shishmarev, Clément Q. Fontenelle, Ilya Kuprov, Bruno Linclau and Philip W. Kuchel
Type: Article
| 2018
Ethanol, O, and CO adsorption on Pt nanoparticles: effects of nanoparticle size and graphene support - L.G. Verga, A.E. Russell and C.-K. Skylaris
Type: Article
| 2018
Deep neural network processing of DEER data - Steven G. Worswick, James A. Spencer, Gunnar Jeschke and Ilya Kuprov
Type: Article
| 2018
Book Section
Type: Book Section
| 2018
| Elsevier Ltd.
| Item not available on this server.
Conference or Workshop Item
Optimal pulses for enhanced interferometer sensitivity and contrast - Jack, Cameron Saywell, Max Carey, David, Emanuel Elcock, Mohammad Belal, Ilya Kuprov and Timothy Freegarde
Type: Conference or Workshop Item
| 2018
| Item not available on this server.
Monograph
AI3SD PhenoHarmonIS Conference Report 2018 - Samantha Kanza
Type: Monograph
| 2018
| University of Southampton
Semantics Conference Report 2018 - Samantha Kanza
Type: Monograph
| 2018
| University of Southampton
Thesis
What influence would a cloud based semantic laboratory notebook have on the digitisation and management of scientific research? - Samantha Kanza
Type: Thesis
| 2018
| University of Southampton
Dataset
Type: Dataset
| 2018
| Zenodo
| Item not available on this server.
Letter
Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion - Matthew Addicoat, Claire S. Adjiman, Mihails Arhangelskis, Gregory J. O. Beran, David Bowskill, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger, Jason Cole, Aurora J. Cruz-cabeza, Graeme M. Day, Volker L. Deringer, Rui Guo, Alan Hare, Julian Helfferich, Johannes Hoja, Luca Iuzzolino, Samuel Jobbins, Noa Marom, David Mckay, John B. O. Mitchell, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Pablo Piaggi, Sarah L. Price, Susan Reutzel-edens, Ivo Rietveld, Michael Ruggiero, Matthew R. Ryder, German Sastre, J. Christian Schön, Christopher Taylor, Alexandre Tkatchenko, Seiji Tsuzuki, Joost Van Den Ende, Scott M. Woodley, Grahame Woollam and Qiang Zhu
Type: Letter
| 2018
| Item not available on this server.
Structure searching methods: general discussion - Matthew Addicoat, Claire S. Adjiman, Mihails Arhangelskis, Gregory J. O. Beran, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger, Asbjoern Burow, Christopher Collins, Andrew Cooper, Graeme M. Day, Volker L. Deringer, Matthew S Dyer, Alan Hare, Kim E. Jelfs, Julian Keupp, Stefanos Konstantinopoulos, Yi Li, Yanming Ma, Noa Marom, David Mckay, Caroline Mellot-draznieks, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Sarah L. Price, Susan Reutzel-edens, Michael Ruggiero, German Sastre, Rochus Schmid, Julia Schmidt, J. Christian Schön, Peter Spackman, Seiji Tsuzuki, Scott M. Woodley, Shiyue Yang and Qiang Zhu
Type: Letter
| 2018
| Item not available on this server.
Applications of crystal structure prediction – organic molecular structures: general discussion - Claire S. Adjiman, Jan Gerit Brandenburg, Doris E. Braun, Jason C. Cole, Christopher Collins, Andrew I. Cooper, Aurora J. Cruz-Cabeza, Graeme M. Day, Marta Dudek, Alan Hare, Luca Iuzzolino, David McKay, John B.O. Mitchell, Sharmarke Mohamed, Sridhar Neelamraju, Marcus A. Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Sarah L. Price, Angeles Pulido, Susan Reutzel-Edens, Ivo Rietveld, Michael T. Ruggiero, J. Christian Schon, Seiji Tsuzuki, Joost A. van den Ende, Grahame Woollam and Qiang Zhu
Type: Letter
| 2018
| Item not available on this server.
Applications of crystal structure prediction – inorganic and network structures: general discussion - Virginia Burger, Frederik Claeyssens, Daniel W. Davies, Graeme M. Day, Matthew S. Dyer, Alan Hare, Yi Li, Caroline Mellot-Draznieks, John B.O. Mitchell, Sharmarke Mohamed, Artem R. Oganov, Sarah L. Price, Michael T. Ruggiero, Matthew R. Ryder, German Sastre, J. Christian Schon, Peter Spackman, Scott M. Woodley and Qiang Zhu
Type: Letter
| 2018
| Item not available on this server.
Review
Understanding conformational dynamics of complex lipid mixtures relevant to biology - Ran Friedman, Syma Khalid, Camilo Aponte-Santamaría, Elena Arutyunova, Marlon Becker, Kevin J. Boyd, Mikkel Christensen, João T.S. Coimbra, Simona Concilio, Csaba Daday, Floris J. van Eerden, Pedro A. Fernandes, Frauke Gräter, Davit Hakobyan, Andreas Heuer, Konstantina Karathanou, Fabian Keller, M. Joanne Lemieux, Siewert J. Marrink, Eric R. May, Antara Mazumdar, Richard Naftalin, Mónica Pickholz, Stefano Piotto, Peter Pohl, Peter Quinn, Maria J. Ramos, Birgit Schiøtt, Durba Sengupta, Lucia Sessa, Stefano Vanni, Talia Zeppelin, Valeria Zoni, Ana Nicoleta Bondar and Carmen Domene
Type: Review
| 2018
Surfactant proteins A and D: trimerized innate immunity proteins with an affinity for viral fusion proteins - Alastair Watson, Maximillian Phipps, Howard Clark, Chris-Kriton Skylaris and Jens Madsen
Type: Review
| 2018