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 2011
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Number of items: 35.
High-flux capillary based XUV source via the direct engineering of a laser induced ionization profile - Patrick Anderson, Thomas Butcher, Peter Horak, Jeremy Frey and William S. Brocklesby
Type: Conference or Workshop Item
| 2011
Mathematical treatment of adiabatic fast passage pulses for the computation of nuclear spin relaxation rates in proteins with conformational exchange - Renate Auer, Martin Tollinger, Ilya Kuprov, Robert Konrat and Karin Kloiber
Type: Article
| 2011
| Item not available on this server.
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test - David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova, Ekaterina Bartashevich, Stephan X. M. Boerrigter, Doris E. Braun, Aurora J. Cruz-Cabeza, Graeme M. Day, Raffaele G. Della Valle, Gautam R. Desiraju, Bouke P. van Eijck, Julio C. Facelli, Marta B. Ferraro, Damian Grillo, Matthew Habgood, Detlef W. M. Hofmann, Fridolin Hofmann, K. V. Jovan Jose, Panagiotis G. Karamertzanis, Andrei V. Kazantsev, John Kendrick, Liudmila N. Kuleshova, Frank J. J. Leusen, Andrey V. Maleev, Alston J. Misquitta, Sharmarke Mohamed, Richard J. Needs, Marcus A. Neumann, Denis Nikylov, Anita M. Orendt, Rumpa Pal, Constantinos C. Pantelides, Chris J. Pickard, Louise S. Price, Sarah L. Price, Harold A. Scheraga, Jacco van de Streek, Tejender S. Thakur, Siddharth Tiwari, Elisabetta Venuti and Ilia K. Zhitkov
Type: Article
| 2011
| Item not available on this server.
A simple QM/MM approach for capturing polarization effects in protein-ligand binding free energy calculations - Frank R. Beierlein, Julien Michel and Jonathan W. Essex
Type: Article
| 2011
| Item not available on this server.
Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis - Ana M. Belenguer, Tomislav Friščić, Graeme M. Day and Jeremy K. M. Sanders
Type: Article
| 2011
| Item not available on this server.
High intensity pulse self-compression in short hollow core capillaries - Thomas J. Butcher, Patrick N. Anderson, Peter Horak, Jeremy G. Frey and William S. Brocklesby
Type: Conference or Workshop Item
| 2011
Pocket-space maps to identify novel binding-site conformations in proteins - Ian R. Craig, Christopher Pfleger, Holger Gohlke, Jonathan W. Essex and Katrin Spiegel
Type: Article
| 2011
| Item not available on this server.
Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine - Aurora J. Cruz-Cabeza, Graeme M. Day and William Jones
Type: Article
| 2011
| Item not available on this server.
Type: Article
| 2011
| Item not available on this server.
Enantioselective binding of a lanthanide(iii) complex to human serum albumin studied by 1H STD NMR techniques - David M. Dias, João M. C. Teixeira, Ilya Kuprov, Elizabeth J. New, David Parker and Carlos F. G. C. Geraldes
Type: Article
| 2011
| Item not available on this server.
Minimal parameter implicit solvent model for ab initio electronic-structure calculations - J. Dziedzic, H. H. Helal, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
Type: Article
| 2011
First principles-based calculations of free energy of binding: application to ligand binding in a self-assembling superstructure - Stephen Fox, Hannes G. Wallnoefer, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris
Type: Article
| 2011
Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules - Stephen J. Fox, Chris Pittock, Thomas Fox, Christofer S. Tautermann, Noj Malcolm and Chris-Kriton Skylaris
Type: Article
| 2011
Type: Article
| 2011
| Item availability restricted.
Effect of fluorination on molecular conformation in the solid state: tuning the conformation of cocrystal formers - Tomislav Friščić, David G. Reid, Graeme M. Day, Melinda J. Duer and William Jones
Type: Article
| 2011
| Item not available on this server.
Type: Article
| 2011
| Item not available on this server.
Gas jet structure influence on high harmonic generation - James Grant-Jacob, Benjamin Mills, Thomas J. Butcher, Richard T. Chapman, William S. Brocklesby and Jeremy G. Frey
Type: Article
| 2011
Lanthanide complexes as paramagnetic probes for 19F magnetic resonance - Peter Harvey, Ilya Kuprov and David Parker
Type: Article
| 2011
| Item not available on this server.
Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals - Nicholas Hine, Mark Robinson, Peter Haynes, Chris-Kriton Skylaris, Mike Payne and Arash Mostofi
Type: Article
| 2011
Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory - Nicholas D.M. Hine, Jacek Dziedzic, Peter D. Haynes and Chris-Kriton Skylaris
Type: Article
| 2011
Type: Article
| 2011
| Item not available on this server.
Spinach – a software library for simulation of spin dynamics in large spin systems - H.J. Hogben, M. Krzystyniak, G.T.P. Charnock, P.J. Hore and Ilya Kuprov
Type: Article
| 2011
| Item not available on this server.
On-off porosity switching in a molecular organic solid - James T.A. Jones, Daniel Holden, Tamoghna Mitra, Tom Hasell, Dave J. Adams, Kim E. Jelfs, Abbie Trewin, David J. Willock, Graeme M. Day, John Bacsa, Alexander Steiner and Andrew I. Cooper
Type: Article
| 2011
| Item not available on this server.
On the accuracy of the state space restriction approximation for spin dynamics simulations - Alexander Karabanov, Ilya Kuprov, G.T.P. Charnock, Anniek van der Drift, Luke J. Edwards and Walter Köckenberger
Type: Article
| 2011
| Item not available on this server.
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction - Andrei V. Kazantsev, Panagiotis G. Karamertzanis, Claire S. Adjiman, Constantinos C. Pantelides, Sarah L. Price, Peter T.A. Galek, Graeme M. Day and Aurora J. Cruz-Cabeza
Type: Article
| 2011
| Item not available on this server.
Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity - Stephen Charles Kowalczykowski, Daniel J. Cole, Eason Rajendra, Meredith Roberts-Thomson, Bryn Hardwick, Grahame J. McKenzie, Mike C. Payne, Ashok R. Venkitaraman and Chris-Kriton Skylaris
Type: Article
| 2011
Destination state screening of active spaces in spin dynamics simulations - M. Krzystyniak, Luke J. Edwards and Ilya Kuprov
Type: Article
| 2011
| Item not available on this server.
Variable angle NMR spectroscopy and its application to the measurement of residual chemical shift anisotropy - Grit Kummerlöwe, Stephan L. Grage, Christina M. Thiele, Ilya Kuprov, Anne S. Ulrich and Burkhard Luy
Type: Article
| 2011
| Item not available on this server.
Type: Article
| 2011
| Item not available on this server.
The ELBA force field for coarse-grain modeling of lipid membranes - Mario Orsi and Jonathan W. Essex
Type: Article
| 2011
90nm resolution reconstruction from a polychromatic signal using monochromatic phase retrieval techniques - A.D. Parsons, R.T. Chapman, B. Mills, T.J. Butcher, J.G. Frey and W.S. Brocklesby
Type: Conference or Workshop Item
| 2011
| Item not available on this server.
90 nm resolution reconstruction from a polychromatic signal using monochromatic phase retrieval techniques - Aaron D. Parsons, Richard T. Chapman, Benjamin Mills, Thomas J. Butcher, Jeremy G. Frey and William S. Brocklesby
Type: Conference or Workshop Item
| 2011
Electroporation of the E. coli and S. Aureus membranes: molecular dynamics simulations of complex bacterial membranes - Thomas J. Piggot, Daniel A. Holdbrook and Syma Khalid
Type: Article
| 2011
| Item not available on this server.
A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials - Dongpeng Yan, Amit Delori, Gareth O. Lloyd, Tomislav Friščić, Graeme M. Day, William Jones, Jun Lu, Min Wei, David G. Evans and Xue Duan
Type: Article
| 2011
| Item not available on this server.
Second order gradient ascent pulse engineering - P. de Fouquieres, S.G. Schirmer, S.J. Glaser and Ilya Kuprov
Type: Article
| 2011
| Item not available on this server.