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- Currently displaying 1 - 20 of 211 publications
First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper.
– ACS omega
(2025)
10,
7422
(doi: 10.1021/acsomega.5c00210)
Role of radicals in the reaction of oxygen difluoride with monohydrogenated silicon.
– Phys Chem Chem Phys
(2025)
27,
660
(doi: 10.1039/d4cp03375b)
Role of radicals in the reaction of oxygen difluoride with monohydrogenated silicon
– Physical Chemistry Chemical Physics
(2025)
27,
660
(doi: 10.1039/d4cp03375b)
Chemical Softness in Aromatic Adsorption: Benzene, Nitrobenzene and Anisole on Pt{111}.
– Journal of Physical Chemistry A
(2024)
128,
6296
(doi: 10.1021/acs.jpca.4c02214)
Interchange of Weyl Points in the Phonon Bands of a Half-Metal Alloy
– Physical Review B
(2024)
109,
085140
(doi: 10.1103/physrevb.109.085140)
Code supporting "Interchange of Weyl Points in the Phonon Bands of a Half-Metal Alloy"
(2024)
(doi: 10.17863/CAM.105656)
Configuration of ammonia on Cu{311}: Infrared spectroscopy and first-principles theory.
– J Chem Phys
(2024)
160,
054703
(doi: 10.1063/5.0187552)
Configuration of Ammonia on Cu{311}: Infrared Spectroscopy and First-Principles Theory
– Journal of Chemical Physics
(2024)
160,
(doi: 10.1063/5.0187552)
Dynamic Diastereomerism on Chiral Surfaces
– The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
(2022)
127,
229
(doi: 10.1021/acs.jpcc.2c06351)
First-Principles Dynamics of Fluorine Adsorption on Clean and Monohydrogenated Si{001}
– Langmuir : the ACS journal of surfaces and colloids
(2022)
38,
7256
(doi: 10.1021/acs.langmuir.2c00740)
The Dehydrogenation of Butane on Metal-Free Graphene
– J Colloid Interface Sci
(2022)
619,
377
(doi: 10.1016/j.jcis.2022.03.128)
Partial reduction of NO to N2O on Cu{311}: role of intermediate N2O2
– Catalysis Science and Technology
(2022)
12,
2793
(doi: 10.1039/D1CY02284A)
Partial reduction of NO to N2O on Cu{311}: role of intermediate N2O2
– Catalysis Science & Technology
(2022)
12,
2793
(doi: 10.1039/d1cy02284a)
Rotational Dynamics of Desorption: Methane and Ethane at Stepped and Kinked Platinum Surfaces
– The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
(2021)
125,
27938
(doi: 10.1021/acs.jpcc.1c09120)
Author Correction: Motion of water monomers reveals a kinetic barrier to ice nucleation on graphene (Nature Communications, (2021), 12, 1, (3120), 10.1038/s41467-021-23226-5)
– Nature Communications
(2021)
12,
6828
(doi: 10.17863/CAM.78360)
Motion of water monomers reveals a kinetic barrier to ice nucleation on graphene.
– Nat Commun
(2021)
12,
3120
(doi: 10.1038/s41467-021-23226-5)
Comparative study of single-atom gold and iridium on CeO2{111}
– The Journal of chemical physics
(2021)
154,
164703
(doi: 10.1063/5.0048953)
Surface Chirality Influences Molecular Rotation upon Desorption.
– Phys Rev Lett
(2021)
126,
166101
2D constraint modifies packing behaviour: a halobenzene monolayer with X3 halogen-bonding motif
– Molecular Physics
(2021)
119,
e1900940
Halogen Bonding in Bicomponent Monolayers: Self-Assembly of a Homologous Series of Iodinated Perfluoroalkanes with Bipyridine.
– Langmuir : the ACS journal of surfaces and colloids
(2021)
37,
627
(doi: 10.1021/acs.langmuir.0c02126)