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 > Chemistry and Chemical Engineering > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
Chemistry and Chemical Engineering > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)" and Year is 2016
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Number of items: 53.
A
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
B
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 extreme ultraviolet transmission ptychography using a high-harmonic source - Peter Baksh, Michal Odstrčil, Hyunsu Kim, Stuart Boden, Jeremy Frey and William Brocklesby
Type: Article
| 2016
Microsecond resolution of cavitation bubble dynamics using a high-speed electrochemical impedance approach - Peter Birkin, Thomas Foley, Jennifer Barber and Hannah Martin
Type: Article
| 2016
Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field - Richard T. Bradshaw and Jonathan W. Essex
Type: Article
| 2016
A RAIRS, TPD and femtosecond laser-induced desorption study of CO, NO and coadsorbed CO + NO on Pd(111) - J. Butorac, E.L. Wilson, H.H. Fielding, W.A. Brown and R. Minns
Type: Article
| 2016
Type: Dataset
| 2016
| University of Southampton
C
The free energy of small solute permeation through the E. coli outer membrane has a distinctly asymmetric profile - Timothy S. Carpenter, Jamie Parkin and Syma Khalid
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
A Monte Carlo Resampling approach for the calculation of hybrid classical and quantum free energies - Christopher Cave-Ayland, Chris Skylaris and Jonathan Essex
Type: Article
| 2016
Type: Article
| 2016
D
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
F
Is open science an inevitable outcome of e-science? - Jeremy G. Frey
Type: Conference or Workshop Item
| 2016
G
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5 - Samuel Genheden and Jonathan Essex
Type: Article
| 2016
Modified Newton-Raphson GRAPE methods for optimal control of quantum systems - David Goodwin and Ilya Kuprov
Type: Article
| 2016
H
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
Hydrogen bonds in excited state proton transfer - D. A. Horke, H. M. Watts, A. D. Smith, E. Jager, E. Springate, O. Alexander, C. Cacho, R. T. Chapman and R. S. Minns
Type: Article
| 2016
K
Type: Dataset
| 2016
| University of Southampton
Type: Article
| 2016
L
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.
Limitations and possibilities for biologically-sensitive field-effect transistor-sensor design (BioFET): Complexity of the oxide-electrolyte interface - Benjamin Lowe, Kai Sun, Ioannis Zeimpekis, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item
| 2016
| Item not available on this server.
Type: Dataset
| 2016
| University of Southampton
Type: Dataset
| 2016
| University of Southampton
M
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: formulation, proof of concept, and a pilot implementation - Yuezhi Mao, Paul R. Horn, Narbe Mardirossian, Teresa Head-Gordon, Chris Skylaris and Martin Head-Gordon
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
Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field - Noor Mohamed, Richard Bradshaw and Jonathan Essex
Type: Article
| 2016
Type: Dataset
| 2016
| Zenodo
| Item not available on this server.
N
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures - Jonas Nyman, Orla Sheehan Pundyke and Graeme Day
Type: Article
| 2016
O
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, G. 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
Reactivation of mutant p53: Constraints on mechanism highlighted by principal component analysis of the DNA binding domain - Zahra Ouaray, Karim M. ElSawy, David P. Lane, Jonathan Essex and Chandra Verma
Type: Article
| 2016
P
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
Energy decomposition analysis based on absolutely localized molecular orbitals for large-scale density functional theory calculations in drug design - Max Phipps, T. Fox, C.S. Tautermann and Chris Skylaris
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: Dataset
| 2016
| University of Southampton
An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics - Edward O. Pyzer-Knapp, Hugh P.G. Thompson and Graeme M. Day
Type: Article
| 2016
R
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
Type: Dataset
| 2016
| University of Southampton
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
S
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
Type: Dataset
| 2016
| University of Southampton
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
V
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
W
Molecular dynamics simulations reveal the conformational flexibility of Lipid II and its loose association with the defensin plectasin in the Staphylococcus aureus membrane - Sarah Witzke, Michael Petersen, Timothy S. Carpenter and Syma Khalid
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