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- Currently displaying 21 - 40 of 43 publications
Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water.
– The Journal of chemical physics
(2021)
154,
244502
(doi: 10.1063/5.0051399)
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries
– Physical review letters
(2021)
126,
136001
Macroscopic surface charges from microscopic simulations
– The Journal of chemical physics
(2020)
153,
164709
(doi: 10.1063/5.0022596)
Assessing long-range contributions to the charge asymmetry of ion adsorption at the air–water interface
– Chemical science
(2020)
11,
11791
(doi: 10.1039/d0sc01947j)
Computing surface acidity constants of proton hopping groups from density functional theory based molecular dynamics: application to SnO2(110)/H2O interface.
– Journal of chemical theory and computation
(2020)
16,
6520
(doi: 10.1021/acs.jctc.0c00021)
Dielectric response with short-ranged electrostatics
– Proc Natl Acad Sci U S A
(2020)
117,
19746
(doi: 10.1073/PNAS.2005847117)
Finite field formalism for bulk electrolyte solutions
– The Journal of Chemical Physics
(2019)
151,
064506
(doi: 10.1063/1.5099207)
Stabilization of AgI's polar surfaces by the aqueous environment, and its implications for ice formation.
– Physical chemistry chemical physics : PCCP
(2019)
21,
14546
(doi: 10.1039/c9cp02193k)
Ice is born in low-mobility regions of supercooled liquid water
– Proc Natl Acad Sci U S A
(2019)
116,
2009
(doi: 10.1073/pnas.1817135116)
Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations
– The Journal of chemical physics
(2018)
148,
222823
(doi: 10.1063/1.5020563)
Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles.
– Journal of the American Chemical Society
(2018)
140,
3277
(doi: 10.1021/jacs.7b12050)
Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water.
– Proceedings of the National Academy of Sciences of the United States of America
(2017)
114,
13369
(doi: 10.1073/pnas.1702760114)
Active sites in heterogeneous ice nucleation—the example of K-rich feldspars
– Science (New York, N.Y.)
(2016)
355,
367
(doi: 10.1126/science.aai8034)
Toward Accurate Adsorption Energetics on Clay Surfaces.
– J Phys Chem C Nanomater Interfaces
(2016)
120,
26402
(doi: 10.1021/acs.jpcc.6b09559)
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
– Chemical Reviews
(2016)
116,
7078
(doi: 10.1021/acs.chemrev.5b00744)
Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K-feldspar Microcline.
– The journal of physical chemistry. C, Nanomaterials and interfaces
(2016)
120,
6704
(doi: 10.1021/acs.jpcc.6b01155)
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity
– Journal of the American Chemical Society
(2015)
137,
13658
(doi: 10.1021/jacs.5b08748)
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.
– J Chem Phys
(2015)
142,
184704
(doi: 10.1063/1.4919714)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.
– Journal of Chemical Physics
(2015)
142,
184705
(doi: 10.1063/1.4919715)
Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo.
– The Journal of chemical physics
(2014)
140,
174703
(doi: 10.1063/1.4871873)
