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- Currently displaying 21 - 40 of 244 publications
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
– The Journal of Chemical Physics
(2022)
156,
124704
(doi: 10.1063/5.0087031)
How do interfaces alter the dynamics of supercooled water?
– Nanoscale
(2022)
14,
4254
(doi: 10.1039/d2nr00387b)
Water flow in single-wall nanotubes: Oxygen makes it slip, hydrogen
makes it stick
(2022)
Understanding the interaction of organic corrosion inhibitors with copper at the molecular scale: Benzotriazole on Cu(110)
– Applied Surface Science
(2021)
570,
151206
(doi: 10.1016/j.apsusc.2021.151206)
Rapid Water Diffusion at Cryogenic Temperatures through an Inchworm-like Mechanism
– Nano letters
(2021)
22,
340
(doi: 10.1021/acs.nanolett.1c03894)
2020 JCP Emerging Investigator Special Collection
– The Journal of chemical physics
(2021)
155,
230401
(doi: 10.1063/5.0078934)
Water/oil interfacial tension reduction-an interfacial entropy driven process
– Physical Chemistry Chemical Physics
(2021)
23,
25075
(doi: 10.1039/d1cp03971g)
The first-principles phase diagram of monolayer nanoconfined water
(2021)
(doi: 10.48550/arxiv.2110.14569)
Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites.
– The Journal of Physical Chemistry Letters
(2021)
12,
10060
(doi: 10.1021/acs.jpclett.1c02497)
Defect-Dependent Corrugation in Graphene
– Nano Letters
(2021)
21,
8143
(doi: 10.1021/acs.nanolett.1c02585)
Machine learning potentials for complex aqueous systems made simple
– Proceedings of the National Academy of Sciences of the United States of America
(2021)
118,
e2110077118
(doi: 10.1073/pnas.2110077118)
Chemical physics software
– The Journal of chemical physics
(2021)
155,
010401
(doi: 10.1063/5.0059886)
First-principles design of a single-atom-alloy propane dehydrogenation catalyst
– Science
(2021)
372,
1444
(doi: 10.1126/science.abg8389)
Machine learning potentials for complex aqueous systems made simple
(2021)
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries
– Physical review letters
(2021)
126,
136001
Routes to cubic ice through heterogeneous nucleation
– Proceedings of the National Academy of Sciences of the United States of America
(2021)
118,
e2025245118
(doi: 10.1073/PNAS.2025245118)
The color center singlet state of oxygen vacancies in TiO2.
– J Chem Phys
(2020)
153,
204704
(doi: 10.1063/5.0030658)
Predicting heterogeneous ice nucleation with a data-driven approach
– Nat Commun
(2020)
11,
4777
(doi: 10.1038/s41467-020-18605-3)
JCP Emerging Investigator Special Collection 2019.
– The Journal of chemical physics
(2020)
153,
110402
(doi: 10.1063/5.0021946)
Chemical physics of materials
– The Journal of Chemical Physics
(2020)
153,
100402
(doi: 10.1063/5.0026818)