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Sung-Yup Kim
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ReaxFF reactive force field study of the dissociation of water on titania surfaces
M Raju, SY Kim, ACT Van Duin, KA Fichthorn
The Journal of Physical Chemistry C 117 (20), 10558-10572, 2013
1172013
Development of a ReaxFF reactive force field for titanium dioxide/water systems
SY Kim, N Kumar, P Persson, J Sofo, ACT Van Duin, JD Kubicki
Langmuir 29 (25), 7838-7846, 2013
1122013
Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution
S Monti, ACT van Duin, SY Kim, V Barone
The Journal of Physical Chemistry C 116 (8), 5141-5150, 2012
962012
Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling
A Ostadhossein, SY Kim, ED Cubuk, Y Qi, ACT Van Duin
The Journal of Physical Chemistry A 120 (13), 2114-2127, 2016
772016
Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field
SY Kim, ACT Van Duin, JD Kubicki
Journal of Materials Research 28 (3), 513-520, 2013
632013
Property evolution of Al2O3 coated and uncoated Si electrodes: a first principles investigation
SY Kim, Y Qi
Journal of The Electrochemical Society 161 (11), F3137, 2014
442014
Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation
SY Kim, A Ostadhossein, ACT Van Duin, X Xiao, H Gao, Y Qi
Physical Chemistry Chemical Physics 18 (5), 3706-3715, 2016
432016
Atomistic simulation derived insight on the irreversible structural changes of Si electrode during fast and slow delithiation
KJ Kim, J Wortman, SY Kim, Y Qi
Nano letters 17 (7), 4330-4338, 2017
372017
Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field
SY Kim, ACT van Duin
The Journal of Physical Chemistry A 117 (27), 5655-5663, 2013
292013
Activity, selectivity, and durability of ruthenium nanoparticle catalysts for ammonia synthesis by reactive molecular dynamics simulation: The size effect
SY Kim, HW Lee, SJ Pai, SS Han
ACS applied materials & interfaces 10 (31), 26188-26194, 2018
222018
Toward the multiscale nature of stress corrosion cracking
X Liu, W Hwang, J Park, D Van, Y Chang, SH Lee, SY Kim, S Han, B Lee
Nuclear Engineering and Technology 50 (1), 1-17, 2018
172018
Oscillatory vaporization and acoustic response of droplet at high pressure
G Lee, SY Kim, W Yoon
International communications in heat and mass transfer 35 (10), 1302-1306, 2008
82008
Atomistic investigation on initiation of stress corrosion cracking of polycrystalline Ni60Cr30Fe10 alloys under high-temperature water by reactive molecular dynamics simulation
X Liu, SY Kim, SH Lee, B Lee
Computational Materials Science, 110087, 2021
72021
Status of the ReaxFF reactive forcefield: Development and applications
AC van Duin, M Russo, K Joshi, SY Kim, S Agrawalla, A Kamat, A Bharati, ...
Abstracts of Papers of the American Chemical Society 240, 2010
12010
Molecular dynamics of the early stages of high-temperature corrosion
SY Kim, CD Taylor
Physical Review Materials 5 (11), 113402, 2021
2021
Development Of A Reaxff Reactive Force Field For Titanium Dioxide/Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On …
S Kim
2013
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