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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 2016

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Number of items: 46.

Advanced potential energy surfaces for molecular simulation - Alex Albaugh, Henry A. Boateng, Richard Bradshaw, Omar N. Demerdash, Jacek Dziedzic, Yuezhi Mao, Daniel T. Margul, Jason Swails, Qiao Zeng, David A. Case, Peter Eastman, Lee-Ping Wang, Jonathan Essex, Martin Head-Gordon, Vijay S. Pande, Jay W. Ponder, Yihan Shao, Chris Skylaris, Ilian T. Todorov, Mark E. Tuckerman and Teresa Head-Gordon
Type: Article | 2016

High resolution, wide field of view, ptychographic imaging of a biological sample using a high harmonic generation source - Peter Baksh, Michal Odstrčil, Hyunsu Kim, Stuart Boden, Rachel Card, John Chad, William Brocklesby and Jeremy Frey
Type: Conference or Workshop Item | 2016 | Item not available on this server.

Wide-field broadband EUV transmission ptychography using a high harmonic source - Peter Baksh, Michal Odstrčil, Hyunsu Kim, Stuart Boden, Jeremy Frey and William Brocklesby
Type: Article | 2016

Type: Article | 2016

Type: Article | 2016

Type: Article | 2016

Type: Article | 2016

Convergence properties of crystal structure prediction by quasi-random sampling - David H. Case, Josh E. Campbell, Peter J. Bygrave and Graeme M. Day
Type: Article | 2016

Type: Article | 2016

Data autodiscovery—The role of the OPD - Adrian Cox, Andrew Milsted and Christopher Gutteridge
Type: Article | 2016

Lipid spontaneous curvatures estimated from temperature-dependent changes in inverse hexagonal phase lattice parameters: effects of metal cations - Marcus K. Dymond, Richard Gillams, Duncan Parker, James Burrell, Ana Labrador, Tommy Nylander and George Attard
Type: Article | 2016

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field - Jacek Dziedzic, Yuezhi Mao, Yihan Shao, Jay Ponder, Teresa Head-Gordon, Martin Head-Gordon and Chris Skylaris
Type: Article | 2016

Type: Conference or Workshop Item | 2016

Type: Article | 2016

Type: Article | 2016

Dynamics of crowded vesicle: local and global responses to membrane composition - Daniel Holdbrook, Roland G. Huber, Thomas Piggot, Peter J. Bond and Syma Khalid
Type: Article | 2016

The role of hydrogen bonds in excited state proton transfer - Daniel Horke, Hannah Watts, Adam Smith, Edward Jager, Emma Springate, Oliver Alexander, Cephise Cacho, Richard Chapman and Russell Minns
Type: Article | 2016

Type: Article | 2016

Wet glass and the future of nanotechnology: Ion dynamics at the nanosensor-water interface - Benjamin Lowe, Yasushi Shibuta, T. Sakata, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item | 2016 | Item not available on this server.

Complexity at the glass-water interface: Molecular dynamics and nanotechnology - Benjamin Lowe, Yasushi Shibuta, Toshiya Sakata, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item | 2016 | Item not available on this server.

Acid-base dissociation mechanisms at the silica-water interface: A DFT study - Benjamin Lowe, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item | 2016 | Item not available on this server.

Type: Conference or Workshop Item | 2016 | Item not available on this server.

Type: Article | 2016

Use of the rVV10 nonlocal correlation functional in the B97M-V density functional: defining B97M-rV and related functionals - Narbe Mardirossian, Luis Ruiz Pestana, James C. Womack, Chris-Kriton Skylaris, Teresa Head-Gordon and Martin Head-Gordon
Type: Article | 2016

Type: Article | 2016

Type: Dataset | 2016 | Zenodo | Item not available on this server.

Type: Article | 2016

Nonlinear Ptychographic coherent diffractive imaging - Michal Odstrcil, Peter Baksh, Corin Gawith, Ranko M. Vrcelj, Jeremy Frey and William Brocklesby
Type: Dataset | 2016 | University of Southampton

Ptychographic coherent diffractive imaging with orthogonal probe relaxation - Michal Odstrčil, Peter Baksh, Stuart Boden, Rachel Card, John Chad, Jeremy Frey and William Brocklesby
Type: Article | 2016

Nonlinear ptychographic coherent diffractive imaging - Michal Odstrčil, Peter Baksh, Corin Gawith, Ranko Vrcelj, Jeremy Frey and William Brocklesby
Type: Article | 2016

Electronic and non-adiabatic dynamics: general discussion - Andrew J. Orr-ewing, Jan R. R. Verlet, Tom J. Penfold, Russell S. Minns, Michael P. Minitti, Theis I. Sølling, Oliver Schalk, Markus Kowalewski, Jon P. Marangos, Michael A. Robb, Allan S. Johnson, Hans Jakob Wörner, Dmitrii V. Shalashilin, R. J. Dwayne Miller, Wolfgang Domcke, Kiyoshi Ueda, Peter M. Weber, Raluca Cireasa, Morgane Vacher, Gareth M. Roberts, Piero Decleva, Filippo Bencivenga, Daniel M. Neumark, Oliver Gessner, Albert Stolow, Pankaj Kumar Mishra, Iakov Polyak, Kyoung Koo Baeck, Adam Kirrander, Danielle Dowek, Álvaro Jiménez-galán, Fernando Martín, Shaul Mukamel, Taro Sekikawa, Maxim F. Gelin, Dave Townsend, Dmitry V. Makhov and Simon P. Neville
Type: Letter | 2016 | Item not available on this server.

Full-length OmpA: structure, function, and membrane interactions predicted by molecular dynamics simulations - Maite L. Ortiz-Suarez, Mohd Samsudin, Thomas J. Piggot, Peter J. Bond and Syma Khalid
Type: Article | 2016

Type: Article | 2016

Scalar cross-relaxation detected in the NOESY spectra of oxazolidines and thiazolidines - Tharindi D. Panduwawala, Laia Josa-Culleré, Ilya Kuprov, Barbara Odell, Mark G. Moloney and Timothy D.W. Claridge
Type: Article | 2016

Type: Article | 2016

Correction: Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR - Francesca Piana, David H. Case, Susana M. Ramalhete, Giuseppe Pileio, Marco Facciotti, Graeme M. Day, Yaroslav Z. Khimyak, Jesus Angulo, Richard C.D. Brown and Philip A. Gale
Type: Article | 2016

The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study - E. Poli, J.D. Elliott, L.E. Ratcliff, L. Andrinopoulos, J.. Dziedzic, N.D.M. Hine, A.A. Mostofi, C.-K. Skylaris, P.D. Haynes and G. Teobaldi
Type: Article | 2016

Type: Article | 2016

Toroidal circular dichroism - T.A. Raybould, V.A. Fedotov, N. Papasimakis, I. Kuprov, I.J. Youngs, W.T. Chen, D.P. Tsai and N.I. Zheludev
Type: Article | 2016

Report on the sixth blind test of organic crystal-structure prediction methods - Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswate Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. can den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Chritina-Anna Gatsiou, Thomas S. Gee, Rene de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W.M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniel T. de Jong, John Kendrick, Niek J.J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J.J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artem E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szaleqicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu and Colin R. Groom
Type: Article | 2016

A benchmark for materials simulation - Chris-Kriton Skylaris
Type: Article | 2016 | Item not available on this server.

Reticular synthesis of porous molecular 1D nanotubes and 3D networks - A.G. Slater, M.A. Little, A. Pulido, S.Y. Chong, D. Holden, L. Chen, C. Morgan, X. Wu, G. Cheng, R. Clowes, M.E. Briggs, T. Hasell, K.E. Jelfs, G.M. Day and A.I. Cooper
Type: Article | 2016

Resonant multiphoton ionisation probe of the photodissociation dynamics of ammonia - Adam Smith, Hannah Watts, Edward Jager, Daniel Horke, Emma Springate, Oliver Alexander, Cephise Cacho, Richard Chapman and Russell Minns
Type: Article | 2016

Type: Article | 2016

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package - James C. Womack, Narbe Mardirossian, Martin Head-Gordon and Chris Skylaris
Type: Article | 2016

Structural basis for Mep2 ammonium transceptor activation by phosphorylation - Bert van den Berg, Anupama Chembath, Damien Jefferies, Arnaud Basle, Syma Khalid and Julian C. Rutherford
Type: Article | 2016

This list was generated on Tue Feb 18 01:57:42 2020 GMT.
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