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 2014
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Number of items: 28.
A
High-energy laser-pulse self-compression in short gas-filled fibers - P.N. Anderson, P. Horak, J.G. Frey and W.S. Brocklesby
Type: Article
| 2014
B
Strategies to calculate water binding free energies in protein–ligand complexes - Michael S. Bodnarchuk, Russell Viner, Julien Michel and Jonathan W. Essex
Type: Article
| 2014
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry? - P.J. Bygrave, D.H. Case and G.M. Day
Type: Article
| 2014
C
Type: Article
| 2014
Determination of the photolysis rate coefficient of Monochlorodimethyl Sulfide (MClDMS) in the atmosphere and its implications for the enhancement of SO2 production from the DMS + Cl2 reaction - G. Copeland, E.P.F. Lee, R.G. Williams, A.T. Archibald, D.E. Shallcross and J. Dyke
Type: Article
| 2014
| Item not available on this server.
E
Quantum mechanical NMR simulation algorithm for protein-size spin systems - Luke J. Edwards, D.V. Savostyanov, Z.T. Welderufael, Donghan Lee and Ilya Kuprov
Type: Article
| 2014
F
Single exposure wavefront curvature estimation of high harmonic radiation by diffraction from a regular array - J.S. Feehan, H.M. Watts, P. Anderson, T.J. Butcher, J.H.V. Price, R.S. Minns, P. Horak, W.S. Brocklesby and J.G. Frey
Type: Conference or Workshop Item
| 2014
Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site - Stephen Fox, Jacek Dziedzic, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris
Type: Article
| 2014
IT as a utility: reality, aspiration or myth - J.G. Frey
Type: Conference or Workshop Item
| 2014
Type: Conference or Workshop Item
| 2014
Digital chemistry - Jeremy G. Frey
Type: Conference or Workshop Item
| 2014
From open access to intelligently accessible data in Open Notebooks - Jeremy G. Frey
Type: Conference or Workshop Item
| 2014
Type: Article
| 2014
G
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge - Samuel Genheden, Ana I. Cabedo Martinez, Michael P. Criddle and Jonathan W. Essex
Type: Article
| 2014
| Item not available on this server.
H
Structures of lipoyl synthase reveal a compact active site for controlling sequential sulfur insertion reactions - Jenny Harmer, Martyn J. Hiscox, Pedro C. Dinis, Stephen J. Fox, Andreas Iliopoulos, James E. Hussey, James Sandy, Florian T. Van Beek, Jonathan W. Essex and Peter L. Roach
Type: Article
| 2014
L
Expanding the scope of density derived electrostatic and chemical charge partitioning to thousands of atoms - Louis P. Lee, Nidia Gabaldon Limas, Daniel J. Cole, Mike C. Payne, Chris-Kriton Skylaris and Thomas A. Manz
Type: Article
| 2014
| Item availability restricted.
Large-scale density functional theory transition state searching in enzymes - Greg Lever, Daniel J. Cole, Richard Lonsdale, Kara E. Ranaghan, David J. Wales, Adrian J. Mulholland, Chris-Kriton Skylaris and Mike C. Payne
Type: Article
| 2014
Deprotonation at the silica/water interface: a DFT study - Benjamin Lowe, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item
| 2014
| Item not available on this server.
Simulation of silicon nanowire field effect sensors - Benjamin Lowe, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item
| 2014
| Item not available on this server.
M
Simulation of the single-vibronic-level emission spectrum of HPS - Daniel Mok, Edmond Lee, Foo-tim Chau and John Dyke
Type: Article
| 2014
N
Decomposition reactions of hexafluoropropylene oxide (HFPO): Rate coefficients calculated at different temperatures using ab initio and DFT reaction paths - Maggie Ng, Daniel K.W. Mok, John M. Dyke and Edmond P.F. Lee
Type: Article
| 2014
| Item not available on this server.
P
Monolayer detection of ion binding at a crown ether-functionalised supramolecular surface via an integrated optical Bragg grating - Richard M. Parker, Dominic J. Wales, James C. Gates, Jeremy G. Frey, Peter G.R. Smith and Martin Christopher Grossel
Type: Article
| 2014
| Item not available on this server.
Atomistic molecular-dynamics simulations enable prediction of the Arginine Permeation Pathway through OccD1/OprD from pseudomonas aeruginosa - Jamie Parkin and Syma Khalid
Type: Article
| 2014
| Item not available on this server.
Predicted crystal energy landscapes of porous organic cages - E.O. Pyzer-Knapp, H.P.G. Thompson, F. Schiffmann, K.E. Jelfs, S.Y. Chong, M.A. Little, A.I. Cooper and G.M. Day
Type: Article
| 2014
S
Exact NMR simulation of protein-size spin systems using tensor train formalism - D.V. Savostyanov, S.V. Dolgov, J.M. Werner and Ilya Kuprov
Type: Article
| 2014
T
Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape - H P.G. Thompson and Graeme M. Day
Type: Article
| 2014
W
Hybrid MPI-OpenMP parallelism in the ONETEP linear-scaling electronic structure code: application to the delamination of cellulose nanofibrils - Karl Wilkinson, Nicholas D.M. Hine and Chris Skylaris
Type: Article
| 2014
Density fitting for three-electron integrals in explicitly correlated electronic structure theory - James C. Womack and Frederick R. Manby
Type: Article
| 2014