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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
25642010
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
9712015
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
6852015
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
3902009
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
3642014
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
3372009
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
3182014
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
2522015
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
1952014
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
1582014
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
1492010
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
1452014
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), 134703, 2010
1372010
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), 18A539, 2014
1222014
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
1192014
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, W Jhe
Physical review letters 95 (18), 187801, 2005
972005
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), 154102, 2008
962008
First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts
K Toyoda, Y Nakano, I Hamada, K Lee, S Yanagisawa, Y Morikawa
Surface science 603 (18), 2912-2922, 2009
942009
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
922016
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
892016
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