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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 2014

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Number of items: 28.

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

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

Type: Article | 2014

Type: Article | 2014

Type: Article | 2014 | Item not available on this server.

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

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

Type: Conference or Workshop Item | 2014

Type: Conference or Workshop Item | 2014

Digital chemistry - Jeremy G. Frey
Type: Conference or Workshop Item | 2014

Type: Conference or Workshop Item | 2014

Type: Article | 2014

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.

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

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

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.

Simulation of the single-vibronic-level emission spectrum of HPS - Daniel Mok, Edmond Lee, Foo-tim Chau and John Dyke
Type: Article | 2014

Type: Article | 2014 | Item not available on this server.

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.

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

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

Type: Article | 2014

Type: Article | 2014

Type: Article | 2014

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