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  • Currently displaying 81 - 100 of 274 publications
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
A Zen, JG Brandenburg, A Michaelides, D Alfè
– The Journal of chemical physics
(2019)
151,
134105
(doi: 10.1063/1.5119729)
Promoting transparency and reproducibility in enhanced molecular simulations
PLUMED consortium
– Nature Methods
(2019)
16,
670
(doi: 10.1038/s41592-019-0506-8)
Strain Relief during Ice Growth on a Hexagonal Template
N Gerrard, C Gattinoni, F McBride, A Michaelides, A Hodgson
– J Am Chem Soc
(2019)
141,
8599
(doi: 10.1021/jacs.9b03311)
Anomalously Low Barrier for Water Dimer Diffusion on Cu(111).
C Bertram, W Fang, P Pedevilla, A Michaelides, K Morgenstern
– Nano Lett
(2019)
19,
3049
(doi: 10.1021/acs.nanolett.9b00392)
Carbon Monoxide Mediated Hydrogen Release from PtCu Single-Atom Alloys: The Punctured Molecular Cork Effect
MT Darby, FR Lucci, MD Marcinkowski, AJ Therrien, A Michaelides, M Stamatakis, ECH Sykes
– The Journal of Physical Chemistry C
(2019)
123,
10419
(doi: 10.1021/acs.jpcc.9b01213)
The quantum nature of hydrogen
W Fang, J Chen, Y Feng, XZ Li, A Michaelides
– International Reviews in Physical Chemistry
(2019)
38,
35
(doi: 10.1080/0144235x.2019.1558623)
Surface premelting of water ice
B Slater, A Michaelides
– Nature Reviews Chemistry
(2019)
3,
172
(doi: 10.1038/s41570-019-0080-8)
Ice is born in low-mobility regions of supercooled liquid water
M Fitzner, GC Sosso, SJ Cox, A Michaelides
– Proc Natl Acad Sci U S A
(2019)
116,
2009
(doi: 10.1073/pnas.1817135116)
Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods.
C Gattinoni, P Tsaousis, C Euaruksakul, R Price, DA Duncan, T Pascal, D Prendergast, G Held, A Michaelides
– Langmuir
(2019)
35,
882
(doi: 10.1021/acs.langmuir.8b03528)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
JG Brandenburg, A Zen, M Fitzner, B Ramberger, G Kresse, T Tsatsoulis, A Grüneis, A Michaelides, D Alfè
– J Phys Chem Lett
(2019)
10,
358
(doi: 10.1021/acs.jpclett.8b03679)
Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys.
MT Darby, M Stamatakis, A Michaelides, ECH Sykes
– J Phys Chem Lett
(2018)
9,
5636
(doi: 10.1021/acs.jpclett.8b01888)
Unravelling the origins of ice nucleation on organic crystals.
GC Sosso, TF Whale, MA Holden, P Pedevilla, BJ Murray, A Michaelides
– Chem Sci
(2018)
9,
8077
(doi: 10.1039/c8sc02753f)
Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110).
CM Yim, J Chen, Y Zhang, B-J Shaw, CL Pang, DC Grinter, H Bluhm, M Salmeron, CA Muryn, A Michaelides, G Thornton
– The journal of physical chemistry letters
(2018)
9,
4865
(doi: 10.1021/acs.jpclett.8b01904)
One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes
M Hart, J Chen, A Michaelides, A Sella, MSP Shaffer, CG Salzmann
– Angewandte Chemie (International ed. in English)
(2018)
57,
11649
(doi: 10.1002/anie.201805856)
One‐Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single‐Wall Carbon Nanotubes
M Hart, J Chen, A Michaelides, A Sella, MSP Shaffer, CG Salzmann
– Angewandte Chemie
(2018)
130,
11823
(doi: 10.1002/ange.201805856)
Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)
ML Liriano, AM Larson, C Gattinoni, J Carrasco, AE Baber, EA Lewis, CJ Murphy, TJ Lawton, MD Marcinkowski, AJ Therrien, A Michaelides, ECH Sykes
– Journal of Chemical Physics
(2018)
149,
034703
(doi: 10.1063/1.5035500)
Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces.
P Pedevilla, M Fitzner, GC Sosso, A Michaelides
– The Journal of Chemical Physics
(2018)
149,
072327
(doi: 10.1063/1.5029336)
Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts
MT Darby, R Réocreux, ECH Sykes, A Michaelides, M Stamatakis
– ACS Catalysis
(2018)
8,
5038
(doi: 10.1021/acscatal.8b00881)
Sticky when wet
J Chen, A Michaelides
– Nature chemistry
(2018)
10,
376
(doi: 10.1038/s41557-018-0024-9)
Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles
SJ Cox, DJF Taylor, TGA Youngs, AK Soper, TS Totton, RG Chapman, M Arjmandi, MG Hodges, NT Skipper, A Michaelides
– J Am Chem Soc
(2018)
140,
3277
(doi: 10.1021/jacs.7b12050)

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