Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2 O3 Catalyst YK Shin, H Kwak, AV Vasenkov, D Sengupta, ACT Van Duin
Acs Catalysis 5 (12), 7226-7236, 2015
136 2015 Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation YK Shin, H Kwak, C Zou, AV Vasenkov, ACT Van Duin
The Journal of Physical Chemistry A 116 (49), 12163-12174, 2012
85 2012 First-principles study of confinement effects on the Raman spectra of Si nanocrystals KH Khoo, AT Zayak, H Kwak, JR Chelikowsky
Physical review letters 105 (11), 115504, 2010
73 2010 Multifaceted peptide assisted one-pot synthesis of gold nanoparticles for plectin-1 targeted gemcitabine delivery in pancreatic cancer K Pal, F Al-Suraih, R Gonzalez-Rodriguez, SK Dutta, E Wang, HS Kwak, ...
Nanoscale 9 (40), 15622-15634, 2017
61 2017 Estimation of charge carrier mobility in amorphous organic materials using percolation corrected random-walk model DR Evans, HS Kwak, DJ Giesen, A Goldberg, MD Halls, M Oh-e
Organic Electronics 29, 50-56, 2016
57 2016 High energy density in azobenzene-based materials for photo-thermal batteries via controlled polymer architecture and polymer-solvent interactions SP Jeong, LA Renna, CJ Boyle, HS Kwak, E Harder, W Damm, ...
Scientific Reports 7 (1), 17773, 2017
35 2017 Electrokinetic flow and electroviscous effect in a charged slit-like microfluidic channel with nonlinear Poisson-Boltzmann field MS Chun, HW Kwak
Korea-Australia rheology journal 15 (2), 83-90, 2003
29 2003 Design of organic electronic materials with a goal-directed generative model powered by deep neural networks and high-throughput molecular simulations HS Kwak, Y An, DJ Giesen, TF Hughes, CT Brown, K Leswing, ...
Frontiers in Chemistry 9, 800370, 2022
28 2022 Cationic doping of MgO surfaces to build corrosion protection in Mg alloys H Kwak, S Chaudhuri
Journal of alloys and compounds 509 (32), 8189-8198, 2011
28 2011 Self-purification in Si nanocrystals: An energetics study TL Chan, H Kwak, JH Eom, SB Zhang, JR Chelikowsky
Physical Review B—Condensed Matter and Materials Physics 82 (11), 115421, 2010
26 2010 Electronic structure of ab initio simulations KS Nakayama, MMG Alemany, T Sugano, K Ohmori, H Kwak, ...
Physical Review B—Condensed Matter and Materials Physics 73 (3), 035330, 2006
26 2006 Molecular design based on donor-weak donor scaffold for blue thermally-activated delayed fluorescence designed by combinatorial DFT calculations Y Tsuchiya, K Tsuji, K Inada, F Bencheikh, Y Geng, HS Kwak, ...
Frontiers in Chemistry 8, 403, 2020
24 2020 Size-dependent induced magnetism in carbon-doped ZnO nanostructures H Kwak, JR Chelikowsky
Applied Physics Letters 95 (26), 2009
21 2009 Active learning accelerates design and optimization of hole-transporting materials for organic electronics H Abroshan, HS Kwak, Y An, C Brown, A Chandrasekaran, P Winget, ...
Frontiers in Chemistry 9, 800371, 2022
19 2022 Massive theoretical screen of hole conducting organic materials in the heteroacene family by using a cloud-computing environment NN Matsuzawa, H Arai, M Sasago, E Fujii, A Goldberg, TJ Mustard, ...
The Journal of Physical Chemistry A 124 (10), 1981-1992, 2020
19 2020 Quantum mechanical simulation for the analysis, optimization and accelerated development of precursors and processes for atomic layer deposition (ALD) TJL Mustard, HS Kwak, A Goldberg, J Gavartin, T Morisato, D Yoshidome, ...
Journal of the Korean Ceramic Society 53 (3), 317-324, 2016
18 2016 Design and synthesis of novel oxime ester photoinitiators augmented by automated machine learning WJ Lee, HS Kwak, D Lee, C Oh, EK Yum, Y An, MD Halls, CW Lee
Chemistry of materials 34 (1), 116-127, 2021
17 2021 66‐3: Active Learning for the Design of Novel OLED Materials H Abroshan, A Chandrasekaran, P Winget, Y An, S Kwak, CT Brown, ...
SID Symposium Digest of Technical Papers 53 (1), 885-888, 2022
15 2022 Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model A Goldberg, HS Kwak, MD Halls, NN Matsuzawa, M Sasago, H Arai, ...
Organic Electronics 78, 105571, 2020
14 2020 Machine Learning for the Design of Novel OLED Materials H Abroshan, P Winget, HS Kwak, Y An, CT Brown, MD Halls
Machine Learning in Materials Informatics: Methods and Applications, 33-49, 2022
13 2022 