| 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 | 128 | 2013 |
| 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 | 124 | 2013 |
| 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 | 104 | 2012 |
| 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 | 97 | 2016 |
| 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, 513-520, 2013 | 76 | 2013 |
| 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 | 53 | 2016 |
| 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 | 48 | 2014 |
| 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 | 47 | 2017 |
| 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 | 37 | 2013 |
| 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 | 27 | 2018 |
| 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 | 21 | 2018 |
| 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 | 14 | 2021 |
| 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 | 9 | 2008 |
| Molecular dynamics of the early stages of high-temperature corrosion SY Kim, CD Taylor Physical Review Materials 5 (11), 113402, 2021 | 5 | 2021 |
| 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 | 1 | 2010 |
| 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 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
