| A family of zeolites with controlled pore size prepared using a top-down method WJ Roth, P Nachtigall, RE Morris, PS Wheatley, VR Seymour, ... Nature chemistry 5 (7), 628-633, 2013 | 421 | 2013 |
| Water adsorption on coordinatively unsaturated sites in CuBTC MOF L Grajciar, O Bludsky, P Nachtigall The Journal of Physical Chemistry Letters 1 (23), 3354-3359, 2010 | 225 | 2010 |
| Towards operando computational modeling in heterogeneous catalysis L Grajciar, CJ Heard, AA Bondarenko, MV Polynski, J Meeprasert, ... Chemical Society Reviews 47 (22), 8307-8348, 2018 | 219 | 2018 |
| Understanding CO2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments L Grajciar, AD Wiersum, PL Llewellyn, JS Chang, P Nachtigall The Journal of Physical Chemistry C 115 (36), 17925-17933, 2011 | 181 | 2011 |
| Controlling the Adsorption Enthalpy of CO2 in Zeolites by Framework Topology and Composition L Grajciar, J Čejka, A Zukal, C Otero Arean, G Turnes Palomino, ... ChemSusChem 5 (10), 2011-2022, 2012 | 122 | 2012 |
| Accurate prediction of methane adsorption in a metal–organic framework with unsaturated metal sites by direct implementation of an ab initio derived potential energy surface in … L Chen, L Grajciar, P Nachtigall, T Düren The Journal of Physical Chemistry C 115 (46), 23074-23080, 2011 | 115 | 2011 |
| Zeolite (in) stability under aqueous or steaming conditions CJ Heard, L Grajciar, F Uhlík, M Shamzhy, M Opanasenko, J Čejka, ... Advanced Materials 32 (44), 2003264, 2020 | 109 | 2020 |
| Adsorption of CO2 in FAU zeolites: Effect of zeolite composition HV Thang, L Grajciar, P Nachtigall, O Bludský, CO Areán, E Frýdová, ... Catalysis Today 227, 50-56, 2014 | 106 | 2014 |
| Fast room temperature lability of aluminosilicate zeolites CJ Heard, L Grajciar, CM Rice, SM Pugh, P Nachtigall, SE Ashbrook, ... Nature communications 10 (1), 4690, 2019 | 96 | 2019 |
| Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite P Nachtigall, O Bludský, L Grajciar, D Nachtigallova, MR Delgado, ... Physical Chemistry Chemical Physics 11 (5), 791-802, 2009 | 84 | 2009 |
| Accurate description of argon and water adsorption on surfaces of graphene-based carbon allotropes J Kysilka, M Rubes, L Grajciar, P Nachtigall, O Bludsky The Journal of Physical Chemistry A 115 (41), 11387-11393, 2011 | 77 | 2011 |
| Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER L Grajciar, CO Areán, A Pulido, P Nachtigall Physical Chemistry Chemical Physics 12 (7), 1497-1506, 2010 | 60 | 2010 |
| The effect of water on the validity of Löwenstein's rule CJ Heard, L Grajciar, P Nachtigall Chemical Science 10 (22), 5705-5711, 2019 | 54 | 2019 |
| Combined theoretical and experimental investigation of CO adsorption on coordinatively unsaturated sites in CuBTC MOF M Rubeš, L Grajciar, O Bludský, AD Wiersum, PL Llewellyn, P Nachtigall ChemPhysChem 13 (2), 488-495, 2012 | 52 | 2012 |
| Adsorption of propane and propylene on CuBTC metal–organic framework: combined theoretical and experimental investigation M Rubes, AD Wiersum, PL Llewellyn, L Grajciar, O Bludsky, P Nachtigall The Journal of Physical Chemistry C 117 (21), 11159-11167, 2013 | 50 | 2013 |
| Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs L Grajciar, P Nachtigall, O Bludsky, M Rubes Journal of Chemical Theory and Computation 11 (1), 230-238, 2015 | 49 | 2015 |
| Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients R Łazarski, AM Burow, L Grajciar, M Sierka Journal of Computational Chemistry 37 (28), 2518-2526, 2016 | 43 | 2016 |
| Accurate large-scale simulations of siliceous zeolites by neural network potentials A Erlebach, P Nachtigall, L Grajciar npj Computational Materials 8 (1), 174, 2022 | 41 | 2022 |
| Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling S Li, J He, L Grajciar, P Nachtigall Journal of Materials Chemistry C 9 (34), 11132-11141, 2021 | 38 | 2021 |
| Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL L Grajciar, O Bludský, WJ Roth, P Nachtigall Catalysis today 204, 15-21, 2013 | 37 | 2013 |
Petr NachtigallProfessor of Physical Chemistry, Charles UniversityAdresse e-mail validée de natur.cuni.cz