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Yusuf Hamied Department of Chemistry

 

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  • Currently displaying 261 - 280 of 29344 publications
Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.
Y Pillai, HGA Burton, DJ Wales
– J Chem Theory Comput
(2025)
21,
1203
Knotting a tetrahedral cage mechanically locks guests inside
Y Yang, TK Ronson, PCP Teeuwen, S Zucchelli, AW Heard, P Posocco, DJ Wales, JR Nitschke
(2025)
Proton-driven lithium separation using alkali-templated coordination cages
X Sun, K Wu, P Teeuwen, P Pracht, D Wales, J Nitschke
(2025)
FCIQMC-CASPT2 with Imaginary-Time-Averaged Wave Functions
AA Safari, RJ Anderson, A Alavi, G Li Manni
– J Chem Theory Comput
(2025)
21,
1029
Cooperative CO2 capture via oxalate formation on metal-decorated graphene
IC Popoola, BX Shi, F Berger, A Michaelides, A Zen, D Alfè, YS Al-Hamdani
– Physical Review Materials
(2025)
9,
015401
Data supporting the North Atlantic Climate System Integrated Study (ACSIS) programme, including atmospheric composition; oceanographic and sea-ice observations (2016-2022); and output from ocean, atmosphere, land, and sea-ice models (1950-2050)
AT Archibald, B Sinha, MR Russo, E Matthews, FA Squires, NL Abraham, SJB Bauguitte, TJ Bannan, TG Bell, D Berry, LJ Carpenter, H Coe, A Coward, P Edwards, D Feltham, D Heard, J Hopkins, J Keeble, EC Kent, BA King, IR Lawrence, J Lee, CR Macintosh, A Megann, BI Moat, K Read, C Reed, MJ Roberts, R Schiemann, D Schroeder, TJ Smyth, L Temple, N Thamban, L Whalley, S Williams, H Wu, M Yang
– Earth System Science Data
(2025)
17,
135
Structural Elucidation of Na2/3NiO2, A Dynamically Stabilised Cathode Phase with Ni Charge- and Na Vacancy- Ordering
JMA Steele, AR Genreith-Schriever, JD Bocarsly, LAV Nagle-Cocco, FN Sayed, M Juramy, CA O'Keefe, F Orlandi, P Manuel, SE Dutton, CP Grey
(2025)
Compositional and functional diversity of minimal primitive coacervates in a nucleic acid-peptide world
KK Nakashima, FZ Mihoubi, J Saraya, K Russell, F Rahmatova, J Robinson, MJ Maristany, J Huertas, R Rubio-Sánchez, R Collepardo-Guevara, D O'Flaherty, C Bonfio
(2025)
Virtual Integration of Satellite and In-situ Observation Networks (VISION) v1.0: In-Situ Observations Simulator (ISO_simulator)
MR Russo, SL Bartholomew, D Hassell, AM Mason, E Neininger, AJ Perman, DAJ Sproson, D Watson-Parris, NL Abraham
– Geoscientific Model Development
(2025)
18,
181
Deletion of themoeA gene inFlavobacteriumIR1 drives structural color shift from green to blue and alters polysaccharide metabolism
ÁE Doncel, C Patinios, A Campos, MB Walter Costa, MV Turkina, M Murace, RHJ Staals, S Vignolini, BE Dutilh, CJ Ingham
(2025)
Transient interactions between the fuzzy coat and the cross-beta core of brain-derived A-beta 42 filaments
M Milanesi, ZF Brotzakis, M Vendruscolo
– Science advances
(2025)
11,
eadr7008
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.
H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil
– Faraday discussions
(2025)
256,
120
Benchmarking residue-resolution protein coarse-grained models for simulations of biomolecular condensates.
A Feito, I Sanchez-Burgos, I Tejero, E Sanz, A Rey, R Collepardo-Guevara, AR Tejedor, JR Espinosa
– PLoS Comput Biol
(2025)
21,
e1012737
Transforming an ATP-dependent enzyme into a dissipative, self-assembling system
Y Li, J Zhu, Z Zhang, J Wei, F Wang, G Meisl, TPJ Knowles, EH Egelman, FA Tezcan
– Nature Chemical Biology
(2025)
21,
883
Covalent Template-Directed Synthesis: A Powerful Tool for the Construction of Complex Molecules.
P Bolgar, M Dhiman, D Núñez-Villanueva, CA Hunter
– Chemical reviews
(2025)
125,
1629
Modular perovskite-BiVO4 artificial leaves towards syngas synthesis on a m2 scale
V Andrei, Y-H Chiang, M Rahaman, M Anaya, T Kang, E Ruggeri, SD Stranks, E Reisner
– Energy and Environmental Sciences
(2025)
18,
3623
Thermodynamics of a compressible lattice gas crystal: Generalized Gibbs-Duhem equation and adsorption
M Sprik
(2025)
A pseudo-cubic metal–organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation
H Xu, TK Ronson, AW Heard, PCP Teeuwen, L Schneider, P Pracht, JD Thoburn, DJ Wales, JR Nitschke
– Nat Chem
(2025)
17,
1
Generating models that describe complex disorder: general discussion.
SE Ashbrook, F Blanc, SP Brown, T Charpentier, M Dracinsky, MK Dudek, L Emsley, C Gervais, AL Goodwin, GR Goward, J Griffin, AF Harper, KDM Harris, P Hodgkinson, JB Holmes, MA Hope, CE Hughes, SS Köcher, Z Li, SO Nilsson Lill, C Merlet, AJ Morris, LJ Mueller, SL Price, BJ Rhodes, HS Seleghini
– Faraday Discuss
(2025)
255,
391
Detecting the Undetectable: Advances in Methods for Identifying Small Tau Aggregates in Neurodegenerative Diseases.
D Böken, Y Wu, Z Zhang, D Klenerman
– Chembiochem : a European journal of chemical biology
(2025)
26,
e202400877