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Department of Chemistry


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  • Currently displaying 21 - 40 of 20503 publications
Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials
L Li, T Totton, D Frenkel
– The Journal of chemical physics
Coordination Cages Based on Bis(pyrazolylpyridine) Ligands: Structures, Dynamic Behavior, Guest Binding, and Catalysis.
MD Ward, CA Hunter, NH Williams
– Acc Chem Res
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
Synthesis and characterisation of peroxypinic acids as proxies for highly oxygenated molecules (HOMs) in secondary organic aerosol
SS Steimer, A Delvaux, SJ Campbell, PJ Gallimore, P Grice, DJ Howe, D Pitton, M Claeys, T Hoffmann, M Kalberer
– Atmospheric Chemistry and Physics
Structural Ensemble Modulation upon Small-Molecule Binding to Disordered Proteins.
GT Heller, M Bonomi, M Vendruscolo
– Journal of molecular biology
Interfacial Engineering of a Carbon Nitride–Graphene Oxide–Molecular Ni Catalyst Hybrid for Enhanced Photocatalytic Activity
H Kasap, R Godin, C Jeay-Bizot, DS Achilleos, X Fang, JR Durrant, E Reisner
– ACS Catalysis
Time Propagation and Spectroscopy of Fermionic Systems Using a Stochastic Technique
K Guther, W Dobrautz, O Gunnarsson, A Alavi
ARTN 056401
Biasing Smarter, Not Harder, By Partitioning Collective Variables Into Families in Parallel Bias Metadynamics.
A Prakash, CD Fu, M Bonomi, J Pfaendtner
– J Chem Theory Comput
Massively parallel C. elegans tracking provides multi-dimensional fingerprints for phenotypic discovery
M Perni, PK Challa, JB Kirkegaard, R Limbocker, M Koopman, MC Hardenberg, P Sormanni, T Müller, KL Saar, LWY Roode, J Habchi, G Vecchi, N Fernando, S Casford, EAA Nollen, M Vendruscolo, CM Dobson, TPJ Knowles
– J Neurosci Methods
Covalent Post-assembly Modification Triggers Multiple Structural Transformations of a Tetrazine-Edged Fe4L6 Tetrahedron
DA Roberts, BS Pilgrim, G Sirvinskaite, TK Ronson, JR Nitschke
– Journal of the American Chemical Society
Anionic surfactant induced desorption of a cationic surfactant from mica
FJ Allen, CL Truscott, RJL Welbourn, SM Clarke
– Applied Clay Science
Quasi-Newton methods for atmospheric chemistry simulations: implementation in UKCA UM vn10.8
E Esentürk, N Luke Abraham, S Archer-Nicholls, C Mitsakou, P Griffiths, A Archibald, J Pyle
– Geoscientific Model Development
Ultrastructure and optics of the prism-like petal epidermal cells of Eschscholzia californica (California poppy)
BD Wilts, PJ Rudall, E Moyroud, T Gregory, Y Ogawa, S Vignolini, U Steiner, BJ Glover
– New Phytol
The use of strontium ferrite in chemical looping systems
E Marek, W Hu, M Gaultois, CP Grey, SA Scott
– Applied Energy
Electrochemical Performance of Nanosized Disordered LiVOPO<inf>4</inf>
Y Shi, H Zhou, ID Seymour, S Britto, J Rana, LW Wangoh, Y Huang, Q Yin, PJ Reeves, M Zuba, Y Chung, F Omenya, NA Chernova, G Zhou, LFJ Piper, CP Grey, MS Whittingham
– ACS Omega
Conserved S/T Residues of the Human Chaperone DNAJB6 Are Required for Effective Inhibition of Aβ42 Amyloid Fibril Formation.
C Månsson, RTP van Cruchten, U Weininger, X Yang, R Cukalevski, P Arosio, CM Dobson, T Knowles, M Akke, S Linse, C Emanuelsson
– Biochemistry
Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States
KT Jensen, RL Benson, S Cardamone, AJW Thom
– Journal of Chemical Theory and Computation
Towards the systematic crystallisation of molecular ionic cocrystals: insights from computed crystal form landscapes
S Mohamed, AA Alwan, T Friščić, AJ Morris, M Arhangelskis
– Faraday Discussions
Synthesis of transparent dispersions of aluminium hydroxide nanoparticles.
B Chen, J-X Wang, D Wang, X-F Zeng, SM Clarke, J-F Chen
– Nanotechnology
Nanoscopic characterization of individual endogenous protein aggregates in human neuronal cells.
M Horrocks, DR Whiten, Y Zuo, L Calo, M-L Choi, S De, P Flagmeier, DC Wirthensohn, F Kundel, SF Lee, C Dobson, S Gandhi, M Spillantini, D Klenerman, RT Ranasinghe, SE Sanchez, D Athauda
– Chembiochem