| Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 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 | 60 | 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 | 34 | 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 |
| Electronic structure of analyzed by scanning tunneling spectroscopy and 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 |
| 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 | 25 | 2010 |
| 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 |
| 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 |
| Atomic-scale simulation for the analysis, optimization and accelerated development of organic optoelectronic materials MD HALLS, D YOSHIDOME, TJ MUSTARD, A GOLDBERG, HS KWAK, ... NIHON GAZO GAKKAISHI (Journal of the Imaging Society of Japan) 54 (6), 561-569, 2015 | 13 | 2015 |
