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Kyuho Lee
Kyuho Lee
CEO at Atomics AI
Verified email at atomics.ai
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Cited by
Year
Higher-accuracy van der Waals density functional
K Lee, ╔D Murray, L Kong, BI Lundqvist, DC Langreth
Physical Review B 82 (8), 081101, 2010
28412010
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
TM McDonald, JA Mason, X Kong, ED Bloch, D Gygi, A Dani, V Crocella, ...
Nature 519 (7543), 303-308, 2015
11672015
van der Waals forces in density functional theory: a review of the vdW-DF method
K Berland, VR Cooper, K Lee, E Schr÷der, T Thonhauser, P Hyldgaard, ...
Reports on Progress in Physics 78 (6), 066501, 2015
8092015
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites
DJ Xiao, ED Bloch, JA Mason, WL Queen, MR Hudson, N Planas, ...
Nature chemistry 6 (7), 590-595, 2014
4422014
Graphene oxide as an ideal substrate for hydrogen storage
L Wang, K Lee, YY Sun, M Lucking, Z Chen, JJ Zhao, SB Zhang
ACS nano 3 (10), 2995-3000, 2009
4292009
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc)(M= Mg, Mn, Fe, Co, Ni, Cu, Zn)
WL Queen, MR Hudson, ED Bloch, JA Mason, MI Gonzalez, JS Lee, ...
Chemical Science 5 (12), 4569-4581, 2014
3982014
Investigation of exchange energy density functional accuracy for interacting molecules
╔D Murray, K Lee, DC Langreth
Journal of Chemical Theory and Computation 5 (10), 2754-2762, 2009
3542009
Small-molecule adsorption in open-site metal–organic frameworks: a systematic density functional theory study for rational design
K Lee, JD Howe, LC Lin, B Smit, JB Neaton
Chemistry of Materials 27 (3), 668-678, 2015
3022015
Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations
ED Bloch, MR Hudson, JA Mason, S Chavan, V Crocellà, JD Howe, K Lee, ...
Journal of the American Chemical Society 136 (30), 10752-10761, 2014
2382014
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4
K Lee, WC Isley III, AL Dzubak, P Verma, SJ Stoneburner, LC Lin, ...
Journal of the American Chemical Society 136 (2), 698-704, 2014
1832014
Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
R Poloni, K Lee, RF Berger, B Smit, JB Neaton
The journal of physical chemistry letters 5 (5), 861-865, 2014
1762014
Stability of graphene oxide phases from first-principles calculations
L Wang, YY Sun, K Lee, D West, ZF Chen, JJ Zhao, SB Zhang
Physical Review B 82 (16), 161406, 2010
1652010
Force-field development from electronic structure calculations with periodic boundary conditions: applications to gaseous adsorption and transport in metal–organic frameworks
LC Lin, K Lee, L Gagliardi, JB Neaton, B Smit
Journal of Chemical Theory and Computation 10 (4), 1477-1488, 2014
1422014
Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures
K Toyoda, I Hamada, K Lee, S Yanagisawa, Y Morikawa
The Journal of chemical physics 132 (13), 2010
1422010
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
K Berland, CA Arter, VR Cooper, K Lee, BI Lundqvist, E Schr÷der, ...
The Journal of chemical physics 140 (18), 2014
1312014
Force field development from periodic density functional theory calculations for gas separation applications using metal–organic frameworks
R Mercado, B Vlaisavljevich, LC Lin, K Lee, Y Lee, JA Mason, DJ Xiao, ...
The Journal of Physical Chemistry C 120 (23), 12590-12604, 2016
1092016
Structural and excited-state properties of oligoacene crystals from first principles
T Rangel, K Berland, S Sharifzadeh, F Brown-Altvater, K Lee, ...
Physical Review B 93 (11), 115206, 2016
1072016
Formation, manipulation, and elasticity measurement of a nanometric column of water molecules
H Choe, MH Hong, Y Seo, K Lee, G Kim, Y Cho, J Ihm
arXiv preprint physics/0503165, 2005
1052005
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
GW Mann, K Lee, M Cococcioni, B Smit, JB Neaton
The Journal of chemical physics 144 (17), 2016
1012016
Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
YY Sun, YH Kim, K Lee, SB Zhang
The Journal of chemical physics 129 (15), 2008
1002008
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Articles 1–20