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A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble File

Keffer, David J. , Baig, Chunggi , Adhangale, Parag , Edwards, Brian J.

Article Issue Date2008-06 View173

A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric-isothermal ensemble File

Keffer, D. J. , Baig, Chunggi , Adhangale, P. , Edwards, B. J.

Article Issue Date2006-04 View170

Amorphous boron nitride as an ultrathin copper diffusion barrier for advanced interconnects File

Kaya, Onurcan , Kim, Hyeongjoon , Kim, Byeongkyu , Galvani, Thomas , Colombo, Luigi , Lanza, Mario , Shin, Hyeon-Jin , Cole, Ivan , Suk Shin, Hyeon , Roche, Stephan

Article Issue Date2026-03 View15

An Enhanced Sampling Approach for Computing the Free Energy of Solid Surface and Solid-Liquid Interface File

Nguyen, Cao Thang , Ho, Duc Tam , Kim, Sung Youb

Article Issue Date2024-01 View217

ASSESSING SHEAR STRENGTH OF SILICA-NASH GEOPOLYMER COMPOSITE USING MOLECULAR DYNAMIC SIMULATION File

Ji, Koochul , Won, Jongmuk

Article Issue Date2024-04 View194

Atomistic simulations of catalyzed carbon nanotube growth File

Bolton, Kim , Ding, Feng , Rosen, Arne

Article Issue Date2006-05 View95

Atomistic simulations of incipient plasticity under A1(111) nanoindentation File

Lee, Youngmin , Park, Jong Youn , Kim, Sung Youb , Jun, Sukky , Im, Seyoung

Article Issue Date2005-10 View172

Calculation of Melting Temperature Using Nonequilibrium Thermodynamic Integration Methods File

Nguyen, Cao Thang , Ho, Duc Tam , Ho, Viet Hung , Kim, Sung Youb

Article Issue Date2024-03 View187

Controlling Ionomer Film Morphology through Altering Pt Catalyst Surface Properties for Polymer Electrolyte Membrane Fuel Cells File

Lee, Ji Hye , Doo, Gisu , Kwon, Sung Hyun , Kang, Haisu , Choi, Sungyu , Yim, Sung-Dae , Kim, Hee-Tak , Lee, Seung Geol

Article Issue Date2020-05 View205

Deep neural network-based reduced-order modeling of ion-surface interactions combined with molecular dynamics simulation File

Kim, Byungjo , Bae, Jinkyu , Jeong, Hyunhak , Hahn, Seung Ho , Yoo, Suyoung , Nam, Sang Ki

Article Issue Date2023-09 View146

Distribution and Diffusion of Water in Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach File

Lee, Seung Geol , Jang, Seung Soon , Kim, Jongman , Kim, Gene

Article Issue Date2010-05 View125

Dynamics and structural changes of small water clusters on ionization File

Lee, Han Myoung , Kim, Kwang S.

Article Issue Date2013-07 View104

Effect of Temperature on Water Molecules in a Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach File

Lee, Seung Geol , Choi, Ji Il , Koh, Wonsang , Jang, Seung Soon , Kim, Jongman , Kim, Gene

Article Issue Date2011-10 View134

Estimation of the free energy of hard-sphere crystals via a free-volume approach File

Kwak, Sang Kyu , Park, Taezoon , Yoon, Yong-Jin , Lee, Jong-Min

Article Issue Date2012-01 View210

Graphene Origami with Highly Tunable Coefficient of Thermal Expansion File File

Ho, Duc Tam , Park, Harold S. , Kim, Sung Youb , Schwingenschlögl, Udo

Article Issue Date2020-07 View145

Hydrogenated Graphene with Tunable Poisson's Ratio Using Machine Learning: Implication for Wearable Devices and Strain Sensors File

Ho, Viet Hung , Nguyen, Cao Thang , Nguyen, Hoang D. , Oh, Hyun Suk , Shin, Myoungsu , Kim, Sung Youb

Article Issue Date2022-08 View125

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review File

Page, A. J. , Ding, F. , Irle, S. , Morokuma, K.

Article Issue Date2015-02 View108

Interface mixing behaviour of Lennard-Jones FCC (100) thin film File

Gazali, Panji , Kwak, Sang Kyu , Singh, Jayant K.

Article Issue Date2008 View154

Is the Carbon Nanotube-Catalyst Interface Clean during Growth? File

Qiu, Lu , Ding, Feng

Article Issue Date2022-11 View211

Macromolecules at surfaces: Research challenges and opportunities from tribology to biology File

Granick, S , Kumar, SK , Amis, EJ , Antonietti, M , Balazs, AC , Chakraborty, AK , Grest, GS , Hawker, CJ , Janmey, P , Kramer, EJ , et al

Article Issue Date2003-11 View129

Magic and antimagic protonated water clusters: Exotic structures with unusual dynamic effects File

Singh, N. Jiten , Park, Mina , Min, Seung Kyu , Suh, Seung Bum , Kim, Kwang S.

Article Issue Date2006-06 View108

Molecular Dynamics Simulation to Reveal Effects of Binder Content on Pt/C Catalyst Coverage in a High-Temperature Polymer Electrolyte Membrane Fuel Cell File

Kwon, Sung Hyun , Lee, So Young , Kim, Hyoung-Juhn , Kim, Hee-Tak , Lee, Seung Geol

Article Issue Date2018-07 View127

Molecular Dynamics Simulations on Structural and Mass Transport Properties in the Catalyst Layer of PEMFCs File

Lee, Ji Hee , Yim, Sung-Dae , Sohn, Young-Jun , Lee, Seung Geol

Article Issue Date2022-06 View131

Molecular dynamics study of SWNT growth on catalyst particles without temperature gradients File

Ding, F , Bolton, K , Rosen, A

Article Issue Date2006-03 View121

Negative out-of-plane Poisson's ratio of bilayer graphane File

Viet Hung Ho , Duc Tam Ho , Cao Thang Nguyen , Kim, Sung Youb

Article Issue Date2022-06 View145

Negative Thermal Expansion of Ultrathin Metal Nanowires: A Computational Study File

Ho, Duc Tam , Kwon, Soon-Yong , Park, Harold S. , Kim, Sung Youb

Article Issue Date2017-08 View148

Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations File

Kwon, Sung Hyun , Lee, Inwon , Park, Hyun , Lee, Seung Geol

Article Issue Date2021-11 View136

Predicting the Properties of High-Performance Epoxy Resin by Machine Learning Using Molecular Dynamics Simulations File File

Choi, Joohee , Kang, Haisu , Lee, Ji Hee , Kwon, Sung Hyun , Lee, Seung Geol

Article Issue Date2022-07 View105

Simplified Y6‐Based Nonfullerene Acceptors: In‐Depth Study on Molecular Structure–Property Relation, Molecular Dynamics Simulation, and Charge Dynamics File

Yuk, Dohun , Jee, Min Hun , Koh, Chang Woo , Park, Won‐Woo , Ryu, Hwa Sook , Lee, Dongchan , Cho, Shinuk , Rasool, Shafket , Park, Sungnam , Kwon, Oh Hoon , et al

Article Issue Date2023-03 View160

Size dependent melting mechanisms of iron nanoclusters File

Duan, Haiming , Ding, Feng , Rosen, Arne , Harutyunyan, Avetik R. , Curtarolo, Stefano , Bolton, Kim

Article Issue Date2007-03 View105

Structural and Dynamical Characteristics of Short-Chain Branched Ring Polymer Melts at Interface under Shear Flow File File

Jeong, Seung Heum , Cho, Soowon , Ha, Tae Yong , Roh, Eun Jung , Baig, Chunggi

Article Issue Date2020-12 View103

Structure and stability of molybdenum sulfide fullerenes File

Enyashin, Andrey N. , Gemming, Sibylle , Bar-Sadan, Maya , Popovitz-Biro, Ronit , Hong, Sung You , Prior, Yehiam , Tenne, Reshef , Seifert, Gotthard

Article Issue Date2007-01 View232

The Reconstruction of Pt(001) Surface and the Shell-Like Reconstruction of the Vicinal Pt(001) Surfaces Revealed by Neural Network Potential File

Qian, Cheng , Hedman, Daniel , Li, Pai , Kim, Sung Youb , Ding, Feng

Article Issue Date2024-11 View177

Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics File

Chen, Wen Wen , Tay, Derrick Kok Sing , Leong, Susanna Su Jan , Kwak, Sang Kyu

Article Issue Date2012-02 View151

Variable-Temperature Tip-Enhanced Raman Spectroscopy of Single-Molecule Fluctuations and Dynamics File

Park, Kyoung-Duck , Muller, Eric A. , Kravtsov, Vasily , Sass, Paul M. , Dreyer, Jens , Atkin, Joanna M. , Raschke, Markus B.

Article Issue Date2016-01 View106

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