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- Currently displaying 41 - 59 of 59 publications
Computing Surface Acidity Constants of Proton Hopping Groups from Density Functional Theory-Based Molecular Dynamics: Application to the 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.
Phys Chem Chem Phys
(2019)
21
14546
(doi: 10.1039/c9cp02193k)
Ice is born in low-mobility regions of supercooled liquid water.
Proceedings of the National Academy of Sciences of the United States of America
(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
J Am Chem Soc
(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
(2016)
355
367
(doi: 10.1126/science.aai8034)
Toward accurate adsorption energetics on clay surfaces
The journal of physical chemistry. C, Nanomaterials and 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
J Am Chem Soc
(2015)
137
13658
(doi: 10.1021/jacs.5b08748)
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.
The Journal of Chemical Physics
(2015)
142
184704
(doi: 10.1063/1.4919714)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.
The 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)
The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals.
Faraday Discuss
(2013)
167
389
(doi: 10.1039/c3fd00059a)
Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch
Phys Chem Chem Phys
(2012)
14
7944
(doi: 10.1039/c2cp23438f)
Free-energy-based method for step size detection of processive molecular motors
The European physical journal. E, Soft matter
(2010)
31
411
(doi: 10.1140/epje/i2010-10590-6)
