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  • Currently displaying 41 - 60 of 20238 publications
Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
CL Vaillant, DJ Wales, SC Althorpe
– The Journal of chemical physics
Engineering chemistry for the future of organic synthesis Preface
SV Ley
– Tetrahedron
Professor Steven V Ley CBE FRS FMedSci
SV Ley
Single-Molecule Characterization of the Interactions between Extracellular Chaperones and Toxic α-Synuclein Oligomers
DR Whiten, D Cox, MH Horrocks, CG Taylor, S De, P Flagmeier, L Tosatto, JR Kumita, H Ecroyd, CM Dobson, D Klenerman, MR Wilson
– Cell Rep
Mixed X-site formate-hypophosphite hybrid perovskites
Y Wu, DM Halat, F Wei, T Binford, ID Seymour, MW Gaultois, S Shaker, J Wang, CP Grey, AK Cheetham
– Chemistry
Developments in toxicogenomics: understanding and predicting compound-induced toxicity from gene expression data.
B Alexander-Dann, LL Pruteanu, E Oerton, N Sharma, I Berindan-Neagoe, D Módos, A Bender
– Molecular Omics
Author Correction: N-Alkylation of functionalized amines with alcohols using a copper–gold mixed photocatalytic system
L-M Wang, Y Morioka, K Jenkinson, AEH Wheatley, S Saito, H Naka
– Scientific reports
Study of defect chemistry in the system La<inf>2- x</inf>Sr<inf>x</inf>NiO<inf>4+ δ</inf>by<sup>17</sup>O solid-state NMR spectroscopy and Ni K-edge XANES
DM Halat, MT Dunstan, MW Gaultois, S Britto, CP Grey
– Chemistry of Materials
Estimates of ozone return dates from Chemistry-Climate Model Initiative simulations
SS Dhomse, D Kinnison, MP Chipperfield, RJ Salawitch, I Cionni, MI Hegglin, NL Abraham, H Akiyoshi, AT Archibald, EM Bednarz, S Bekki, P Braesicke, N Butchart, M Dameris, M Deushi, S Frith, SC Hardiman, B Hassler, LW Horowitz, RM Hu, P Jöckel, B Josse, O Kirner, S Kremser, U Langematz, J Lewis, M Marchand, M Lin, E Mancini, V Marécal, M Michou, O Morgenstern, FM O'Connor, L Oman, G Pitari, DA Plummer, JA Pyle, LE Revell, E Rozanov, R Schofield, A Stenke, K Stone, K Sudo, S Tilmes, D Visioni, Y Yamashita, G Zeng
– Atmospheric Chemistry and Physics
Potential impacts of emissions associated with unconventional hydrocarbon extraction on UK air quality and human health
AT Archibald, C Ordóñez, E Brent, ML Williams
– Air Quality, Atmosphere & Health
Special Issue on Liquid Matter 2017.
D Frenkel
– Journal of Physics: Condensed Matter
On the role of sidechain size and charge in the aggregation of A
X Yang, G Meisl, B Frohm, E Thulin, TPJ Knowles, S Linse
– Proceedings of the National Academy of Sciences of the United States of America
Optical fibre-tip probes for SERS: numerical study for design considerations
T Hutter, SR Elliott, S Mahajan
– Optics Express
Solar Water Splitting with a Hydrogenase Integrated in Photoelectrochemical Tandem Cells.
DH Nam, J Zhang, V Andrei, N Kornienko, N Heidary, A Wagner, K Nakanishi, K Sokol, B Slater, I Zebger, S Hofmann, J Fontecilla-Camps, CB Park, E Reisner
– Angew Chem Int Ed Engl
Direct observation and rational design of nucleation behavior in addressable self-assembly
M Sajfutdinow, WM Jacobs, A Reinhardt, C Schneider, DM Smith
– Proceedings of the National Academy of Sciences of the United States of America
Extending in Silico Protein Target Prediction Models to Include Functional Effects.
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
– Front Pharmacol
Energy Landscapes of Mini-Dumbbell DNA Octanucleotides
JS Klimavicz, K Röder, DJ Wales
– Journal of Chemical Theory and Computation
Towards an atomistic understanding of disordered carbon electrode materials
VL Deringer, C Merlet, Y Hu, TH Lee, JA Kattirtzi, O Pecher, G Csányi, SR Elliott, CP Grey
– Chemical communications (Cambridge, England)
Defining Hsp33's Redox-regulated Chaperone Activity and Mapping Conformational Changes on Hsp33 Using Hydrogen-deuterium Exchange Mass Spectrometry.
R Fassler, N Edinger, O Rimon, D Reichmann
– Journal of visualized experiments : JoVE
(DOI: 10.3791/57806)
Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics
VL Deringer, N Bernstein, AP Bartók, MJ Cliffe, RN Kerber, LE Marbella, CP Grey, SR Elliott, G Csányi
– Journal of Physical Chemistry Letters