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Items where Division is "Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Computational Systems Chemistry
School of Chemistry > Computational Systems Chemistry" and Year is 2018

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Number of items: 26.

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.

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 | Item availability restricted.

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

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.

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 | Item availability restricted.

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

Feedback control optimisation of ESR experiments - David L. Goodwin, William K. Myers, Christiane R. Timmel and Ilya Kuprov
Type: Article | 2018 | Item availability restricted.

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.

Type: Monograph | 2018 | University of Southampton

Type: Thesis | 2018 | University of Southampton

Type: Article | 2018 | Item availability restricted.

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 | Item availability restricted.

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

Optimal pulses for enhanced interferometer sensitivity and contrast - Jack, Cameron Saywell, Max, Sebastian Carey, David, Emanuel Elcock, Mohammad Belal, Ilya Kuprov and Timothy Freegarde
Type: Conference or Workshop Item | 2018 | Item not available on this server.

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 | Item availability restricted.

Type: Article | 2018 | Item availability restricted.

DFT modeling of metallic nanoparticles - Lucas Garcia Verga and Chris Kriton Skylaris
Type: Book Section | 2018 | Elsevier Ltd | Item not available on this server.

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

Deep neural network processing of DEER data - Steven G. Worswick, James A. Spencer, Gunnar Jeschke and Ilya Kuprov
Type: Article | 2018

This list was generated on Tue Nov 12 01:42:16 2019 GMT.
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