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  • Currently displaying 61 - 80 of 330 publications
Author(s)
Publication title
Journal Name
Publication year
Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions
C Cafolla, T Bui, TTB Le, A Zen, WJ Tay, A Striolo, A Michaelides, HC Greenwell, K Voïtchovsky
Materials Today Physics
(2024)
46
(doi: 10.1016/j.mtphys.2024.101504)
The Wetting of H$_2$O by CO$_2$
SGH Brookes, V Kapil, C Schran, A Michaelides
(2024)
(doi: 10.48550/arxiv.2406.15230)
Control of proton transport and hydrogenation in double-gated graphene.
J Tong, Y Fu, D Domaretskiy, F Della Pia, P Dagar, L Powell, D Bahamon, S Huang, B Xin, RN Costa Filho, LF Vega, IV Grigorieva, FM Peeters, A Michaelides, M Lozada-Hidalgo
Nature
(2024)
630
(doi: 10.1038/s41586-024-07435-8)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
BX Shi, DJ Wales, A Michaelides, CW Myung
J Chem Theory Comput
(2024)
20
(doi: 10.1021/acs.jctc.4c00379)
Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene
IC Popoola, BX Shi, F Berger, A Zen, D Alfè, A Michaelides, YS Al-Hamdani, .
(2024)
(doi: 10.48550/arxiv.2406.03795)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
O Niamh, S Benjamin, F Kara, A Michaelides, C Schran
J Phys Chem Lett
(2024)
15
(doi: 10.1021/acs.jpclett.4c01030)
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
(2024)
(doi: 10.48550/arxiv.2405.20217)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
N O'Neill, BX Shi, K Fong, A Michaelides, C Schran
(2024)
(doi: 10.48550/arxiv.2311.01527)
The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes
KD Fong, B Sumić, N O'Neill, C Schran, CP Grey, A Michaelides
Nano letters
(2024)
24
(doi: 10.1021/acs.nanolett.4c00890)
The interplay of solvation and polarization effects on ion pairing in nanoconfined electrolytes
K Fong, B Sumic, N O'Neill, C Schran, C Grey, A Michaelides
(2024)
(doi: 10.26434/chemrxiv-2024-r67mx)
Ice interfaces: general discussion.
XR Advincula, EHG Backus, T Bartels-Rausch, S Benaglia, G Ben Ari, KE Blow, M Bonn, AT Bui, SJ Cox, F Della Pia, U Diebold, AR Finney, G Franceschi, L Fumagalli, G Goel, JA Hayton, C Holdship, Y Jiang, D Jin, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, N Mohandas, K Morgenstern, T Mukherjee, Y Nagata, M Olvera de la Cruz, D Pan, PM Piaggi, SLB Rempe, P Ryan, CG Salzmann, T Sayer, RJ Saykally, M Shepelenko, GC Sosso, TF Whale, JJ White, AP Willard, P Zhang
Faraday Discussions
(2024)
249
(doi: 10.1039/d3fd90063k)
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects.
V Kapil, DP Kovács, G Csányi, A Michaelides
Faraday discussions
(2024)
249
(doi: 10.1039/d3fd00113j)
Dynamics and nano-rheology of interfacial water: general discussion
XR Advincula, KE Blow, M Bonn, AT Bui, Y Cheng, SJ Cox, F Della Pia, U Diebold, L Fumagalli, G Goel, JA Hayton, Y Jiang, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, P Montero de Hijes, K Morgenstern, T Mukherjee, N O'Neill, D Pan, PM Piaggi, SLB Rempe, M Salvalaglio, CG Salzmann, T Sayer, M Shepelenko, GC Sosso, S Wang, B Webber, AP Willard, Y Yao
Faraday Discuss
(2024)
249
(doi: 10.1039/d3fd90064a)
Soft matter–water interface: general discussion
EHG Backus, G Ben Ari, S Benaglia, M Bonn, AT Bui, SJ Cox, F Della Pia, J Fraxedas, G Goel, Y Jiang, D Jin, K Koga, D Laage, S Miao, A Michaelides, K Morgenstern, T Mukherjee, Y Nagata, H Naito, O Nir, M Olvera de la Cruz, H Orlikowska-Rzeznik, D Pan, SLB Rempe, CG Salzmann, A Taira, A Vilangottunjalil, S Wang, AP Willard, Y Yao, J Yu
Faraday Discussions
(2024)
249
(doi: 10.1039/d3fd90066e)
The limit of macroscopic homogeneous ice nucleation at the nanoscale
JA Hayton, MB Davies, TF Whale, A Michaelides, SJ Cox
FARADAY DISCUSSIONS
(2024)
249
(doi: 10.1039/d3fd00099k)
Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts.
J Schumann, M Stamatakis, A Michaelides, R Réocreux
Nature Chemistry
(2024)
16
(doi: 10.1038/s41557-023-01424-6)
Origin of dielectric polarization suppression in confined water from first principles.
T Dufils, C Schran, J Chen, AK Geim, L Fumagalli, A Michaelides
Chemical Science
(2023)
15
(doi: 10.1039/d3sc04740g)
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.
BX Shi, A Zen, V Kapil, PR Nagy, A Grüneis, A Michaelides
J Am Chem Soc
(2023)
145
(doi: 10.1021/jacs.3c09616)
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions.
TTB Le, AR Finney, A Zen, T Bui, WJ Tay, K Chellappah, M Salvalaglio, A Michaelides, A Striolo
J Chem Theory Comput
(2023)
20
(doi: 10.1021/acs.jctc.3c00719)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
BX Shi, DJ Wales, A Michaelides, CW Myung
(2023)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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