| Higher-accuracy van der Waals density functional K Lee, ÉD Murray, L Kong, BI Lundqvist, DC Langreth Physical Review B 82 (8), 081101, 2010 | 3020 | 2010 |
| 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 | 1235 | 2015 |
| 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 | 872 | 2015 |
| 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 | 456 | 2014 |
| 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 | 449 | 2009 |
| 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 | 435 | 2014 |
| 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 | 364 | 2009 |
| 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 | 319 | 2015 |
| 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 | 248 | 2014 |
| 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 | 193 | 2014 |
| 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—Condensed Matter and Materials Physics 82 (16), 161406, 2010 | 189 | 2010 |
| 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 | 184 | 2014 |
| 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 | 160 | 2002 |
| 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 | 149 | 2014 |
| 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), 2014 | 143 | 2014 |
| 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 | 142 | 2010 |
| 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 | 126 | 2016 |
| 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 | 120 | 2016 |
| 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 | 107 | 2016 |
| Formation, Manipulation, and Elasticity Measurement<? format?> 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 | 104 | 2005 |
Jeffrey B. NeatonUniversity of California, Berkeley & Lawrence Berkeley National LaboratoryVerified email at berkeley.edu