Kyuho Lee
Kyuho Lee
CEO at Atomics AI
確認したメール アドレス: atomics.ai
タイトル
引用先
引用先
Higher-accuracy van der Waals density functional
K Lee, ÉD Murray, L Kong, BI Lundqvist, DC Langreth
Physical Review B 82 (8), 081101, 2010
23582010
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
8632015
van der Waals forces in density functional theory: a review of the vdW-DF method
K Berland, VR Cooper, K Lee, E Schröder, T Thonhauser, P Hyldgaard, ...
Reports on Progress in Physics 78 (6), 066501, 2015
6012015
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
3692009
Oxidation of ethane to ethanol by N 2 O 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
3422014
Investigation of exchange energy density functional accuracy for interacting molecules
ÉD Murray, K Lee, DC Langreth
Journal of Chemical Theory and Computation 5 (10), 2754-2762, 2009
3192009
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
2852014
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
2182015
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
1652014
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
1412014
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
1412010
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
1352010
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
1312014
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 Schröder, ...
The Journal of chemical physics 140 (18), 18A539, 2014
1102014
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
1102014
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
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
922005
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
912009
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
812016
Energetics of large carbon clusters: Crossover from fullerenes to nanotubes
N Park, K Lee, S Han, J Yu, J Ihm
Physical Review B 65 (12), 121405, 2002
812002
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