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- Currently displaying 1 - 20 of 201 publications
Chemical softness as a predictor for reactivity at metal surfaces.
Physical chemistry chemical physics : PCCP
(2026)
28
7561
(doi: 10.1039/D5CP03378K)
Prediction of Double Dihydrogen Bonds at Two Semiconductor Surfaces
Journal of Physical Chemistry C
(2026)
130
2793
(doi: 10.1021/acs.jpcc.5c07848)
Mechanistic diversity in the reactive adsorption of chlorine trifluoride on monohydrogenated silicon
Physical Chemistry Chemical Physics
(2025)
(doi: 10.1039/d5cp01331c)
First-Principles Dynamics of the Surface Fluorination of Diamond
Langmuir
(2025)
41
16315
(doi: 10.1021/acs.langmuir.5c01587)
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
Physical Chemistry Chemical Physics
(2025)
27
660
(doi: 10.1039/d4cp03375b)
Chemical Softness in Aromatic Adsorption: Benzene, Nitrobenzene and Anisole on Pt{111}
The 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 (PRB)
(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
Journal of Chemical Physics
(2024)
160
054703
(doi: 10.1063/5.0187552)
Dynamic Diastereomerism on Chiral Surfaces.
J Phys Chem C Nanomater Interfaces
(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 & 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)
Surface Chirality Influences Molecular Rotation upon Desorption.
Physical review letters
(2021)
126
166101
Comparative Study of Single-Atom Gold and Iridium on CeO2{111}
The Journal of chemical physics
(2021)
154
164703
(doi: 10.1063/5.0048953)
2D constraint modifies packing behaviour: a halobenzene monolayer with X3 halogen-bonding motif
Mol Phys
(2021)
119
e1900940
