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Yusuf Hamied Department of Chemistry

 

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  • Currently displaying 221 - 240 of 27878 publications
Bayesian Optimization in the Latent Space of a Variational Autoencoder for the Generation of Selective FLT3 Inhibitors
R Chandra, RI Horne, M Vendruscolo
– J Chem Theory Comput
(2023)
20,
469
(doi: 10.1021/acs.jctc.3c01224)
Rationale for the Extrapolation Procedure in Selected Configuration Interaction
HGA Burton, P-F Loos
(2023)
(doi: 10.48550/arxiv.2312.12530)
(link to publication)
Nonspecificity fingerprints for clinical-stage antibodies in solution.
TW Herling, G Invernizzi, H Ausserwöger, JR Bjelke, T Egebjerg, S Lund, N Lorenzen, TPJ Knowles
– Proc Natl Acad Sci U S A
(2023)
120,
e2306700120
(doi: 10.1073/pnas.2306700120)
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
E Gelžinytė, M Öeren, MD Segall, G Csányi
– J Chem Theory Comput
(2023)
20,
164
(doi: 10.1021/acs.jctc.3c00710)
RASP: Optimal single fluorescent puncta detection in complex cellular backgrounds
B Fu, EE Brock, R Andrews, JC Breiter, R Tian, CE Toomey, J Lachica, T Lashley, M Ryten, NW Wood, M Vendruscolo, S Gandhi, LE Weiss, JS Beckwith, SF Lee
(2023)
(doi: 10.1101/2023.12.18.572148)
Towards a Fundamental Understanding of Aqueous Organic Redox Flow Batteries – A Study of Degradation, Aggregation, and Reactivity
D Hey
(2023)
(doi: 10.17863/CAM.106755)
Publisher Correction: Live-cell three-dimensional single-molecule tracking reveals modulation of enhancer dynamics by NuRD.
S Basu, O Shukron, D Hall, P Parutto, A Ponjavic, D Shah, W Boucher, D Lando, W Zhang, N Reynolds, LH Sober, A Jartseva, R Ragheb, X Ma, J Cramard, R Floyd, J Balmer, TA Drury, AR Carr, L-M Needham, A Aubert, G Communie, K Gor, M Steindel, L Morey, E Blanco, T Bartke, L Di Croce, I Berger, C Schaffitzel, SF Lee, TJ Stevens, D Klenerman, BD Hendrich, D Holcman, ED Laue
– Nature structural & molecular biology
(2023)
31,
390
(doi: 10.1038/s41594-023-01179-1)
Cerebral organoids with chromosome 21 trisomy secrete Alzheimer’s disease-related soluble aggregates detectable by single-molecule-fluorescence and super-resolution microscopy
E Fertan, D Böken, A Murray, JSH Danial, JYL Lam, Y Wu, PA Goh, I Alić, MR Cheetham, E Lobanova, YP Zhang, D Nižetić, D Klenerman
– Molecular Psychiatry
(2023)
1
(doi: 10.1038/s41380-023-02333-3)
Accurate and gate-efficient quantum ansätze for electronic states without adaptive optimisation
HGA Burton
(2023)
(doi: 10.48550/arxiv.2312.09761)
(link to publication)
The sensitivity of Southern Ocean atmospheric dimethyl sulfide (DMS) to modeled oceanic DMS concentrations and emissions
YA Bhatti, LE Revell, AJ Schuddeboom, AJ McDonald, AT Archibald, J Williams, AU Venugopal, C Hardacre, E Behrens
– Atmospheric Chemistry and Physics
(2023)
23,
15181
(doi: 10.5194/acp-23-15181-2023)
Employment of Alkoxy Sidechains in Semicrystalline Semiconducting Polymers for Ambient-Stable p-Doped Conjugated Polymers
T Kurosawa, Y Yamashita, Y Kobayashi, CP Yu, S Kumagai, T Mikie, I Osaka, S Watanabe, J Takeya, T Okamoto
– Macromolecules
(2023)
57,
328
(doi: 10.1021/acs.macromol.3c00211)
Jahn-Teller distortions and phase transitions in LiNiO2: Insights from ab initio molecular dynamics and variable-temperature X-ray diffraction
AR Genreith-Schriever, A Alexiu, GS Phillips, CS Coates, LAV Nagle-Cocco, JD Bocarsly, FN Sayed, SE Dutton, CP Grey
(2023)
(doi: 10.26434/chemrxiv-2023-q3cmz)
Efficient Cu2O Photocathodes for Aqueous Photoelectrochemical CO2 Reduction to Formate and Syngas
M Xia, L Pan, Y Liu, J Gao, J Li, M Mensi, K Sivula, SM Zakeeruddin, D Ren, M Grätzel
– J Am Chem Soc
(2023)
145,
27939
(doi: 10.1021/jacs.3c06146)
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
E Gelžinytė, M Öeren, MD Segall, G Csányi
(2023)
(doi: 10.26434/chemrxiv-2023-l85nf-v2)
Connecting Biological and Synthetic Approaches for Electrocatalytic CO2 Reduction
SJ Cobb, S Rodríguez‐Jiménez, E Reisner
– Angewandte Chemie
(2023)
136,
e202310547
(doi: 10.1002/ange.202310547)
Connecting Biological and Synthetic Approaches for Electrocatalytic CO2 Reduction.
SJ Cobb, S Rodríguez-Jiménez, E Reisner
– Angewandte Chemie International Edition
(2023)
63,
e202310547
(doi: 10.1002/anie.202310547)
Effect of Ionic Association in the Catalytic Mechanism of Redox Mediators for Li-air Batteries: a Theoretical Framework
G Horwitz, V Kunz, S Niblett, C Grey
(2023)
(doi: 10.26434/chemrxiv-2023-17v6c)
Synergistic Degradation Mechanism in Single Crystal Ni-Rich NMC//Graphite Cells
GJ Páez Fajardo, E Fiamegkou, JA Gott, H Wang, I Temprano, ID Seymour, MJW Ogley, AS Menon, IEL Stephens, M Ans, TL Lee, PK Thakur, WM Dose, MFL De Volder, CP Grey, LFJ Piper
– ACS Energy Letters
(2023)
8,
5025
(doi: 10.1021/acsenergylett.3c01596)
An Atomic Surface Site Interaction Point Description of Non- Covalent Interactions
MC Storer, KJ Zator, DP Reynolds, CA Hunter
– Chem Sci
(2023)
15,
160
(doi: 10.1039/d3sc05690b)
Superstructure and Correlated Na+ Hopping in a Layered Mg-Substituted Sodium Manganate Battery Cathode are Driven by Local Electroneutrality.
EN Bassey, ID Seymour, JD Bocarsly, DA Keen, G Pintacuda, CP Grey
– Chemistry of Materials
(2023)
35,
10564
(doi: 10.1021/acs.chemmater.3c02180)

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