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  • Currently displaying 41 - 60 of 253 publications
First-principles design of a single-atom-alloy propane dehydrogenation catalyst
RT Hannagan, G Giannakakis, R Réocreux, J Schumann, J Finzel, Y Wang, A Michaelides, P Deshlahra, P Christopher, M Flytzani-Stephanopoulos, M Stamatakis, ECH Sykes
– Science
(2021)
372,
1444
(doi: 10.1126/science.abg8389)
Machine learning potentials for complex aqueous systems made simple
C Schran, FL Thiemann, P Rowe, EA Müller, O Marsalek, A Michaelides
(2021)
(link to publication)
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries
L Wang, J Chen, SJ Cox, L Liu, GC Sosso, N Li, P Gao, A Michaelides, E Wang, X Bai
– Physical Review Letters
(2021)
126,
136001
(doi: 10.1103/physrevlett.126.136001)
Routes to cubic ice through heterogeneous nucleation
MB Davies, M Fitzner, A Michaelides
– Proceedings of the National Academy of Sciences
(2021)
118,
e2025245118
(doi: 10.1073/pnas.2025245118)
The color center singlet state of oxygen vacancies in TiO2.
J Chen, NA Bogdanov, D Usvyat, W Fang, A Michaelides, A Alavi
– The Journal of Chemical Physics
(2020)
153,
204704
(doi: 10.1063/5.0030658)
Predicting heterogeneous ice nucleation with a data-driven approach
M Fitzner, P Pedevilla, A Michaelides
– Nature Communications
(2020)
11,
4777
(doi: 10.1038/s41467-020-18605-3)
JCP Emerging Investigator Special Collection 2019.
MD Ediger, L Jensen, DE Manolopoulos, TJ Martinez, A Michaelides, DR Reichman, CD Sherrill, Q Shi, JE Straub, C Vega, L-S Wang, EC Brigham, T Lian
– J Chem Phys
(2020)
153,
110402
(doi: 10.1063/5.0021946)
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling
FL Thiemann, P Rowe, EA Müller, A Michaelides
– Journal of Physical Chemistry C
(2020)
124,
22278
(doi: 10.1021/acs.jpcc.0c05831)
Chemical physics of materials
EA Weiss, A Michaelides, L Jensen, DR Reichman, X Zhu, EC Brigham, T Lian
– Journal of Chemical Physics
(2020)
153,
100402
(doi: 10.1063/5.0026818)
Hydration of NH_{4}^{+} in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics.
J Guo, L Zhou, A Zen, A Michaelides, X Wu, E Wang, L Xu, J Chen
– Physical Review Letters
(2020)
125,
106001
(doi: 10.1103/PhysRevLett.125.106001)
Electronic structure software
CD Sherrill, DE Manolopoulos, TJ Martínez, A Michaelides
– The Journal of chemical physics
(2020)
153,
070401
(doi: 10.1063/5.0023185)
Predicting Heterogeneous Ice Nucleation With a Data-Driven Approach
M Fitzner, P Pedevilla, A Michaelides
(2020)
(doi: 10.21203/rs.3.rs-40394/v1)
An accurate and transferable machine learning potential for carbon
P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
– Journal of Chemical Physics
(2020)
153,
034702
(doi: 10.1063/5.0005084)
An Accurate and Transferable Machine Learning Potential for Carbon
P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
(2020)
(doi: 10.48550/arxiv.2006.13655)
Origins of fast diffusion of water dimers on surfaces.
W Fang, J Chen, P Pedevilla, X-Z Li, JO Richardson, A Michaelides
– Nature Communications
(2020)
11,
1689
(doi: 10.1038/s41467-020-15377-8)
Small polarons and the Janus nature of TiO2(110)
J Chen, C Penschke, A Alavi, A Michaelides
– Physical Review B
(2020)
101,
115402
(doi: 10.1103/physrevb.101.115402)
Cation-controlled wetting properties of vermiculite membranes and its promise for fouling resistant oil–water separation
K Huang, P Rowe, C Chi, V Sreepal, T Bohn, K-G Zhou, Y Su, E Prestat, PB Pillai, CT Cherian, A Michaelides, RR Nair
– Nat Commun
(2020)
11,
1097
(doi: 10.1038/s41467-020-14854-4)
One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes.
M Hart, J Chen, A Michaelides, A Sella, MSP Shaffer, CG Salzmann
– Inorg Chem
(2019)
58,
15216
(doi: 10.1021/acs.inorgchem.9b02190)
Interaction between water and carbon nanostructures: How good are current density functional approximations?
JG Brandenburg, A Zen, D Alfè, A Michaelides
– Journal of Chemical Physics
(2019)
151,
164702
(doi: 10.1063/1.5121370)
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)

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