| Ab initio study of hydrogen adsorption in MOF-5 K Sillar, A Hofmann, J Sauer Journal of the American Chemical Society 131 (11), 4143-4150, 2009 | 273 | 2009 |
| Heats of Adsorption of CO and CO2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn) L Valenzano, B Civalleri, K Sillar, J Sauer The Journal of Physical Chemistry C 115 (44), 21777-21784, 2011 | 152 | 2011 |
| Ab initio prediction of adsorption isotherms for small molecules in metal–organic frameworks: the effect of lateral interactions for methane/CPO-27-Mg K Sillar, J Sauer Journal of the American Chemical Society 134 (44), 18354-18365, 2012 | 110 | 2012 |
| Ab initio prediction of adsorption isotherms for small molecules in metal–organic frameworks A Kundu, GM Piccini, K Sillar, J Sauer Journal of the American Chemical Society 138 (42), 14047-14056, 2016 | 76 | 2016 |
| Hybrid quantum chemical and density functional theory (ONIOM) study of the acid sites in zeolite ZSM-5 K Sillar, P Burk The Journal of Physical Chemistry B 108 (28), 9893-9899, 2004 | 65 | 2004 |
| Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations I Matanović, JL Belof, B Space, K Sillar, J Sauer, J Eckert, Z Bačić The Journal of chemical physics 137 (1), 2012 | 47 | 2012 |
| Ab Initio Adsorption Isotherms for Molecules with Lateral Interactions: CO2 in Metal–Organic Frameworks K Sillar, A Kundu, J Sauer The Journal of Physical Chemistry C 121 (23), 12789-12799, 2017 | 42 | 2017 |
| Calculation of the properties of acid sites of the zeolite ZSM-5 using ONIOM method K Sillar, P Burk Journal of Molecular Structure: THEOCHEM 589, 281-290, 2002 | 38 | 2002 |
| Ab initio prediction of adsorption isotherms for gas mixtures by Grand Canonical Monte Carlo simulations on a lattice of sites A Kundu, K Sillar, J Sauer The Journal of Physical Chemistry Letters 8 (12), 2713-2718, 2017 | 33 | 2017 |
| Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal–organic frameworks A Kundu, K Sillar, J Sauer Chemical Science 11 (3), 643-655, 2020 | 25 | 2020 |
| Computational study of cesium cation interactions with neutral and anionic compounds related to soil organic matter P Burk, J Tammiku-Taul, S Tamp, L Sikk, K Sillar, C Mayeux, JF Gal, ... The Journal of Physical Chemistry A 113 (40), 10734-10744, 2009 | 24 | 2009 |
| Gas-phase basicities and proton affinities of alkali metal oxides and hydroxides. A theoretical study P Burk, K Sillar, IA Koppel Journal of Molecular Structure: THEOCHEM 543 (1-3), 223-231, 2001 | 22 | 2001 |
| Computational study of vibrational frequencies of bridging hydroxyl groups in zeolite ZSM-5 K Sillar, P Burk Chemical physics letters 393 (4-6), 285-289, 2004 | 21 | 2004 |
| Adsorption of carbon monoxide on Li-ZSM-5: theoretical study of complexation of Li+ cation with two CO molecules K Sillar, P Burk Physical Chemistry Chemical Physics 9 (7), 824-827, 2007 | 12 | 2007 |
| Acidity of saturated hydrocarbons P Burk, K Sillar Journal of Molecular Structure: THEOCHEM 535 (1-3), 49-59, 2001 | 12 | 2001 |
| Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption: Methane in Zeolite Mobile Five (H-MFI) M Rybicki, K Sillar, J Sauer The Journal of Physical Chemistry Letters 13 (50), 11595-11600, 2022 | 5 | 2022 |
| Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal–Organic Framework Surface K Sillar, A Kundu, J Sauer The Journal of Physical Chemistry C 127 (27), 13317-13326, 2023 | 2 | 2023 |
| Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal–Organic Frameworks: Entropic Effects of Lateral Interactions K Sillar, I Koppel The Journal of Physical Chemistry C 127 (24), 11712-11719, 2023 | | 2023 |
| 1st General Meeting Cádiz 1-3 March 2023 K Sillar | | 2023 |
| Adsorption of carbon monoxide on Li-ZSM-5: theoretical study of complexation of Li+ cation with two CO moleculesThe HTML version of this article has been enhanced with colour … K Sillar, P Burk | | 2007 |
