TY - JOUR T1 - Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework‐Associated Octahedral Aluminum AU - Jin, M. AU - Ravi, M. AU - Lei, C. AU - Heard, C. J. AU - Brivio, F. AU - Tošner, Z. AU - Grajciar, L. AU - van Bokhoven, J. A. AU - Nachtigall, P. JO - Angewandte Chemie International Edition PY - 2023 PB - Wiley VL - 62 IS - 31 M3 - doi:10.1002/anie.202306183 UR - http://dx.doi.org/10.1002/anie.202306183 ER - TY - JOUR T1 - The need for operando modelling of 27Al NMR in zeolites: the effect of temperature{,} topology and water AU - Lei, C. AU - Erlebach, A. AU - Brivio, F. AU - Grajciar, L. AU - Tošner, Z. AU - Heard, C. J. AU - Nachtigall, P. JO - Chem. Sci. PY - 2023 PB - The Royal Society of Chemistry VL - 14 M3 - doi:10.1039/D3SC02492J UR - http://dx.doi.org/10.1039/D3SC02492J ER - TY - JOUR T1 - The need for operando modelling of 27Al NMR in zeolites: the effect of temperature{,} topology and water AU - Lei, C. AU - Erlebach, A. AU - Brivio, F. AU - Grajciar, L. AU - Tosner, Z. AU - Heard, C. J. AU - Nachtigall, P. JO - Chem. Sci. PY - 2023 PB - The Royal Society of Chemistry VL - 14 M3 - doi:10.1039/D3SC02492J UR - http://dx.doi.org/10.1039/D3SC02492J ER - TY - JOUR T1 - Dynamical Equilibrium between Bronsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum AU - Jin, M. AU - Ravi, M. AU - Lei, C. AU - Heard, C. J. AU - Brivio, F. AU - Tosner, Z. AU - Grajciar, L. AU - van Bokhoven, J. A. AU - Nachtigall, P. JO - Angewandte Chemie International Edition PY - 2023 VL - 62 IS - 31 M3 - doi:https://doi.org/10.1002/anie.202306183 UR - https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202306183 ER - TY - JOUR T1 - Constructing Collective Variables Using Invariant Learned Representations AU - Sipka, M. AU - Erlebach, A. AU - Grajciar, L. JO - Journal of Chemical Theory and Computation PY - 2023 VL - 19 IS - 3 M3 - doi:10.1021/acs.jctc.2c00729 N1 - PMID: 36696574 ER - TY - JOUR T1 - Accurate large-scale simulations of siliceous zeolites by neural network potentials AU - Erlebach, A. AU - Nachtigall, P. AU - Grajciar, L. JO - npj Computational Materials PY - 2022 VL - 8 IS - 1 M3 - doi:10.1038/s41524-022-00865-w UR - https://doi.org/10.1038/s41524-022-00865-w ER - TY - JOUR T1 - Mechanism of Zeolite Hydrolysis under Basic Conditions AU - Jin, M. AU - Liu, M. AU - Nachtigall, P. AU - Grajciar, L. AU - Heard, C. J. JO - Chemistry of Materials PY - 2021 VL - 33 IS - 23 M3 - doi:10.1021/acs.chemmater.1c02799 ER - TY - JOUR T1 - The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis AU - Jin, M. AU - Vesely, O. AU - Heard, C. J. AU - Kubu, M. AU - Nachtigall, P. AU - Cejka, J. AU - Grajciar, L. JO - The Journal of Physical Chemistry C PY - 2021 VL - 125 IS - 43 M3 - doi:10.1021/acs.jpcc.1c06873 ER - TY - JOUR T1 - Intrinsic valley polarization in 2D magnetic {MXenes}: surface engineering induced spin-valley coupling AU - Li, S. AU - He, J. AU - Grajciar, L. AU - Nachtigall, P. PY - 2021 PB - Royal Society of Chemistry (RSC) VL - 9 IS - 34 M3 - doi:10.1039/d1tc02837e UR - https://doi.org/10.1039%2Fd1tc02837e ER - TY - JOUR T1 - Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide ({VS}4) nanowires with carriers induces half-metallicity AU - Li, S. AU - He, J. AU - Nachtigall, P. AU - Grajciar, L. AU - Brivio, F. PY - 2021 PB - Royal Society of Chemistry (RSC) VL - 9 IS - 9 M3 - doi:10.1039/d1tc00096a UR - https://doi.org/10.1039%2Fd1tc00096a ER - TY - JOUR T1 - Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide ({VS}4) nanowires with carriers induces half-metallicity AU - Li, S. AU - He, J. AU - Nachtigall, P. AU - Grajciar, L. AU - Brivio, F. JO - Journal of Materials Chemistry C PY - 2021 PB - Royal Society of Chemistry (RSC) VL - 9 IS - 9 M3 - doi:10.1039/d1tc00096a UR - https://doi.org/10.1039/d1tc00096a ER - TY - JOUR T1 - Intrinsic Valley Polarization in 2D Magnetic MXenes: Surface Engineering Induced Spin-valley Coupling AU - Li, S. AU - He, J. AU - Grajciar, L. AU - Nachtigall, P. JO - J. Mater. Chem. C PY - 2021 PB - The Royal Society of Chemistry M3 - doi:10.1039/D1TC02837E UR - http://dx.doi.org/10.1039/D1TC02837E ER - TY - JOUR T1 - Zeolite (In)Stability under Aqueous or Steaming Conditions AU - Heard, C. J. AU - Grajciar, L. AU - Uhlík, F. AU - Shamzhy, M. AU - Opanasenko, M. AU - Čejka, J. AU - Nachtigall, P. PY - 2020 PB - Wiley VL - 32 IS - 44 M3 - doi:10.1002/adma.202003264 UR - https://doi.org/10.1002%2Fadma.202003264 ER - TY - JOUR T1 - Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum AU - Hou, D. AU - Grajciar, L. AU - Nachtigall, P. AU - Heard, C. J. PY - 2020 PB - American Chemical Society (ACS) VL - 10 IS - 19 M3 - doi:10.1021/acscatal.0c01344 UR - https://doi.org/10.1021%2Facscatal.0c01344 ER - TY - JOUR T1 - Zeolite (In)Stability under Aqueous or Steaming Conditions AU - Heard, C. J. AU - Grajciar, L. AU - Uhlík, F. AU - Shamzhy, M. AU - Opanasenko, M. AU - Čejka, J. AU - Nachtigall, P. PY - 2020 PB - Wiley VL - 32 IS - 44 M3 - doi:10.1002/adma.202003264 UR - https://doi.org/10.1002%2Fadma.202003264 ER - TY - JOUR T1 - Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum AU - Hou, D. AU - Grajciar, L. AU - Nachtigall, P. AU - Heard, C. J. JO - ACS Catalysis PY - 2020 PB - American Chemical Society (ACS) VL - 10 IS - 19 M3 - doi:10.1021/acscatal.0c01344 UR - https://doi.org/10.1021/acscatal.0c01344 ER - TY - JOUR T1 - Zeolite (In)Stability under Aqueous or Steaming Conditions AU - Heard, C. J. AU - Grajciar, L. AU - Uhlik, F. AU - Shamzhy, M. AU - Opanasenko, M. AU - Cejka, J. AU - Nachtigall, P. JO - Advanced Materials PY - 2020 PB - Wiley VL - 32 IS - 44 M3 - doi:10.1002/adma.202003264 UR - https://doi.org/10.1002/adma.202003264 ER - TY - JOUR T1 - Identification of the most active sites for tetrahydropyranylation in zeolites: {MFI} as a test case AU - Liu, M. AU - Veselý, O. AU - Eliášová, P. AU - Shamzhy, M. AU - Lyu, P. AU - Grajciar, L. PY - 2020 PB - Elsevier BV VL - 345 M3 - doi:10.1016/j.cattod.2019.08.017 UR - https://doi.org/10.1016%2Fj.cattod.2019.08.017 ER - TY - JOUR T1 - Identification of the most active sites for tetrahydropyranylation in zeolites: {MFI} as a test case AU - Liu, M. AU - Veselý, O. AU - Eliášová, P. AU - Shamzhy, M. AU - Lyu, P. AU - Grajciar, L. PY - 2020 PB - Elsevier BV VL - 345 M3 - doi:10.1016/j.cattod.2019.08.017 UR - https://doi.org/10.1016%2Fj.cattod.2019.08.017 ER - TY - JOUR T1 - Identification of the most active sites for tetrahydropyranylation in zeolites: {MFI} as a test case AU - Liu, M. AU - Vesely, O. AU - Eliasova, P. AU - Shamzhy, M. AU - Lyu, P. AU - Grajciar, L. JO - Catalysis Today PY - 2020 PB - Elsevier BV VL - 345 M3 - doi:10.1016/j.cattod.2019.08.017 UR - https://doi.org/10.1016/j.cattod.2019.08.017 ER - TY - JOUR T1 - Zeolite (In)Stability under Aqueous or Steaming Conditions AU - Heard, C. J. AU - Grajciar, L. AU - Uhlík, F. AU - Shamzhy, M. AU - Opanasenko, M. AU - Čejka, J. AU - Nachtigall, P. JO - Advanced Materials PY - 2020 VL - 32 IS - 44 M3 - doi:https://doi.org/10.1002/adma.202003264 UR - https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202003264 ER - TY - JOUR T1 - Fast room temperature lability of aluminosilicate zeolites AU - Heard, C. J. AU - Grajciar, L. AU - Rice, C. M. AU - Pugh, S. M. AU - Nachtigall, P. AU - Ashbrook, S. E. AU - Morris, R. E. JO - Nature Communications PY - 2019 PB - Springer Science and Business Media LLC VL - 10 IS - 1 M3 - doi:10.1038/s41467-019-12752-y UR - http://dx.doi.org/10.1038/s41467-019-12752-y ER - TY - JOUR T1 - Fast room temperature lability of aluminosilicate zeolites AU - Heard, C. J. AU - Grajciar, L. AU - Rice, C. M. AU - Pugh, S. M. AU - Nachtigall, P. AU - Ashbrook, S. E. AU - Morris, R. E. JO - Nature Communications PY - 2019 PB - Springer Science and Business Media LLC VL - 10 IS - 1 M3 - doi:10.1038/s41467-019-12752-y UR - https://doi.org/10.1038%2Fs41467-019-12752-y ER - TY - JOUR T1 - Structure Determination of the Oxygen Evolution Catalyst Mössbauerite AU - Lyu, P. AU - Ertl, M. AU - Heard, C. J. AU - Grajciar, L. AU - Radha, A. AU - Martin, T. AU - Breu, J. AU - Nachtigall, P. JO - The Journal of Physical Chemistry C PY - 2019 PB - American Chemical Society (ACS) VL - 123 IS - 41 M3 - doi:10.1021/acs.jpcc.9b06061 UR - https://doi.org/10.1021%2Facs.jpcc.9b06061 ER - TY - JOUR T1 - The Br{ø}nsted acidity of three- and two-dimensional zeolites AU - Thang, H. V. AU - Vaculík, J. AU - Přech, J. AU - Kubů, M. AU - Čejka, J. AU - Nachtigall, P. AU - Bulánek, R. AU - Grajciar, L. JO - Microporous and Mesoporous Materials PY - 2019 PB - Elsevier BV VL - 282 M3 - doi:10.1016/j.micromeso.2019.03.033 UR - https://doi.org/10.1016%2Fj.micromeso.2019.03.033 ER - TY - JOUR T1 - Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide {MXenes} via surface functionalization AU - Li, S. AU - He, J. AU - Nachtigall, P. AU - Grajciar, L. AU - Brivio, F. JO - Physical Chemistry Chemical Physics PY - 2019 PB - Royal Society of Chemistry (RSC) VL - 21 IS - 46 M3 - doi:10.1039/c9cp05638f UR - https://doi.org/10.1039%2Fc9cp05638f ER - TY - JOUR T1 - The effect of water on the validity of Löwenstein{\textquotesingle}s rule AU - Heard, C. J. AU - Grajciar, L. AU - Nachtigall, P. JO - Chemical Science PY - 2019 PB - Royal Society of Chemistry (RSC) VL - 10 IS - 22 M3 - doi:10.1039/c9sc00725c UR - https://doi.org/10.1039%2Fc9sc00725c ER - TY - JOUR T1 - The effect of water on the validity of Löwenstein{\textquotesingle}s rule AU - Heard, C. J. AU - Grajciar, L. AU - Nachtigall, P. JO - Chemical Science PY - 2019 PB - Royal Society of Chemistry (RSC) VL - 10 IS - 22 M3 - doi:10.1039/c9sc00725c UR - https://doi.org/10.1039%2Fc9sc00725c ER - TY - JOUR T1 - The effect of water on the validity of Löwenstein's rule AU - Heard, C. J. AU - Grajciar, L. AU - Nachtigall, P. JO - Chemical Science PY - 2019 PB - Royal Society of Chemistry (RSC) VL - 10 IS - 22 M3 - doi:10.1039/c9sc00725c UR - https://doi.org/10.1039%2Fc9sc00725c ER - TY - JOUR T1 - The Lewis acidity of three- and two-dimensional zeolites: The effect of framework topology AU - Ho, T. V. AU - Nachtigall, P. AU - Grajciar, L. JO - Catalysis Today PY - 2018 PB - Elsevier BV VL - 304 M3 - doi:10.1016/j.cattod.2017.06.025 UR - https://doi.org/10.1016%2Fj.cattod.2017.06.025 ER - TY - JOUR T1 - Towards operando computational modeling in heterogeneous catalysis AU - Grajciar, L. AU - Heard, C. J. AU - Bondarenko, A. A. AU - Polynski, M. V. AU - Meeprasert, J. AU - Pidko, E. A. AU - Nachtigall, P. JO - Chemical Society Reviews PY - 2018 PB - Royal Society of Chemistry (RSC) VL - 47 IS - 22 M3 - doi:10.1039/c8cs00398j UR - https://doi.org/10.1039%2Fc8cs00398j ER - TY - JOUR T1 - PbS Clusters Embedded in Sodalite Zeolite Cavities of Different Compositions: Unraveling the Structural Evolution and Optical Properties Using ab Initio Calculations AU - Grajciar, L. JO - The Journal of Physical Chemistry C PY - 2016 PB - American Chemical Society (ACS) VL - 120 IS - 47 M3 - doi:10.1021/acs.jpcc.6b09423 UR - https://doi.org/10.1021%2Facs.jpcc.6b09423 ER - TY - JOUR T1 - Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients AU - \Lazarski, R. AU - Burow, A. M. AU - Grajciar, L. AU - Sierka, M. JO - Journal of Computational Chemistry PY - 2016 PB - Wiley VL - 37 IS - 28 M3 - doi:10.1002/jcc.24477 UR - https://doi.org/10.1002%2Fjcc.24477 ER - TY - JOUR T1 - Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2$\mathplus$ and Fe3$\mathplus$ Sites in {MOFs} AU - Grajciar, L. AU - Nachtigall, P. AU - Bludský, O. AU - Rubeš, M. JO - Journal of Chemical Theory and Computation PY - 2014 PB - American Chemical Society (ACS) VL - 11 IS - 1 M3 - doi:10.1021/ct500711z UR - https://doi.org/10.1021%2Fct500711z ER -