Y
Yun Kyung Shin
Researcher at Pennsylvania State University
Publications - 51
Citations - 2672
Yun Kyung Shin is an academic researcher from Pennsylvania State University. The author has contributed to research in topics: ReaxFF & Molecular dynamics. The author has an hindex of 18, co-authored 42 publications receiving 1811 citations. Previous affiliations of Yun Kyung Shin include Ohio State University & Kyung Hee University.
Papers
More filters
Journal ArticleDOI
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle,Sungwook Hong,Mahbubul Islam,Sudhir B. Kylasa,Y. X. Zheng,Yun Kyung Shin,Chad E. Junkermeier,Roman Engel-Herbert,Michael J. Janik,Hasan Metin Aktulga,Toon Verstraelen,Ananth Grama,Adri C. T. van Duin +12 more
TL;DR: The reactive force field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties as mentioned in this paper, but it is often too computationally intense for simulations that consider the full dynamic evolution of a system.
Journal ArticleDOI
Reactive Potentials for Advanced Atomistic Simulations
Tao Liang,Yun Kyung Shin,Yu Ting Cheng,Dundar E. Yilmaz,Karthik Guda Vishnu,Osvalds Verners,Chenyu Zou,Simon R. Phillpot,Susan B. Sinnott,Adri C. T. van Duin +9 more
TL;DR: In this article, the authors compare two widely used reactive potentials with variable-charge schemes that are desirable for multicomponent or multifunctional systems: the ReaxFF (reactive force field) and charge-optimized many-body (COMB) potentials.
Journal ArticleDOI
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.
Susanna Monti,Alessandro Corozzi,Peter Fristrup,Kaushik Joshi,Yun Kyung Shin,Peter Oelschlaeger,Adri C. T. van Duin,Vincenzo Barone +7 more
TL;DR: A good agreement of ReaxFF predicted conformations and kinetics with reference data is obtained, and a reactive force field for peptide and protein simulations has been developed as an expansion of the previously reported glycine parameters.
Journal ArticleDOI
Multiscale computational understanding and growth of 2D materials: a review
Kasra Momeni,Kasra Momeni,Yanzhou Ji,Yuanxi Wang,Shiddartha Paul,Sara Neshani,Dundar E. Yilmaz,Yun Kyung Shin,Difan Zhang,Jin-Wu Jiang,Harold S. Park,Susan B. Sinnott,Adri C. T. van Duin,Vincent H. Crespi,Long Qing Chen +14 more
TL;DR: In this paper, the authors provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene.
Journal ArticleDOI
Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst
TL;DR: In this paper, a ReaxFF force field for Fe/Cr/O/S was developed against data from quantum mechanical (QM) calculations to simulate the catalyzed oxidation reaction of butane at 1600 K.