The ICE Group

Publications

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  • Currently displaying 121 - 140 of 339 publications
Author(s)
Publication title
Journal Name
Publication year
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
(doi: 10.1126/science.abg8389)
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
Phys Rev Lett
(2021)
126
(doi: 10.1103/PhysRevLett.126.136001)
Routes to cubic ice through heterogeneous nucleation
MB Davies, M Fitzner, A Michaelides
Proc Natl Acad Sci U S A
(2021)
118
(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
Journal of Chemical Physics
(2020)
153
(doi: 10.1063/5.0030658)
Predicting heterogeneous ice nucleation with a data-driven approach
M Fitzner, P Pedevilla, A Michaelides
Nature Communications
(2020)
11
(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
The Journal of chemical physics
(2020)
153
(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
(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
(doi: 10.1063/5.0026818)
Hydration of NH4+ 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
(doi: 10.1103/physrevlett.125.106001)
Electronic structure software.
CD Sherrill, DE Manolopoulos, TJ Martínez, A Michaelides
The Journal of Chemical Physics
(2020)
153
(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
(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
(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
(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
Nature communications
(2020)
11
(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
(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
The Journal of Chemical Physics
(2019)
151
(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
(doi: 10.1063/1.5119729)
Promoting transparency and reproducibility in enhanced molecular simulations
PLUMED consortium
Nat Methods
(2019)
16
(doi: 10.1038/s41592-019-0506-8)
Yusuf Hamied Department of Chemistry
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