M. Jin, M. Ravi, C. Lei, C. J. Heard, F. Brivio, Z. Tošner, L. Grajciar, J. A. van Bokhoven, and P. Nachtigall. Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework‐Associated Octahedral Aluminum. Angewandte Chemie International Edition, Wiley, volume 62, issue 31, June 2023.

C. Lei, A. Erlebach, F. Brivio, L. Grajciar, Z. Tošner, C. J. Heard, and P. Nachtigall. The need for operando modelling of 27Al NMR in zeolites: the effect of temperature{,} topology and water. Chem. Sci., The Royal Society of Chemistry, volume 14, 2023.

C. Lei, A. Erlebach, F. Brivio, L. Grajciar, Z. Tosner, C. J. Heard, and P. Nachtigall. The need for operando modelling of 27Al NMR in zeolites: the effect of temperature{,} topology and water. Chem. Sci., The Royal Society of Chemistry, volume 14, 2023.

M. Jin, M. Ravi, C. Lei, C. J. Heard, F. Brivio, Z. Tosner, L. Grajciar, J. A. van Bokhoven, and P. Nachtigall. Dynamical Equilibrium between Bronsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum. Angewandte Chemie International Edition, volume 62, issue 31, 2023.

M. Sipka, A. Erlebach, and L. Grajciar. Constructing Collective Variables Using Invariant Learned Representations. Journal of Chemical Theory and Computation, volume 19, issue 3, 2023.

A. Erlebach, P. Nachtigall, and L. Grajciar. Accurate large-scale simulations of siliceous zeolites by neural network potentials. npj Computational Materials, volume 8, issue 1, August 2022.

M. Jin, M. Liu, P. Nachtigall, L. Grajciar, and C. J. Heard. Mechanism of Zeolite Hydrolysis under Basic Conditions. Chemistry of Materials, volume 33, issue 23, 2021.

M. Jin, O. Vesely, C. J. Heard, M. Kubu, P. Nachtigall, J. Cejka, and L. Grajciar. The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis. The Journal of Physical Chemistry C, volume 125, issue 43, 2021.

S. Li, J. He, L. Grajciar, and P. Nachtigall. Intrinsic valley polarization in 2D magnetic {MXenes}: surface engineering induced spin-valley coupling. Royal Society of Chemistry (RSC), volume 9, issue 34, 2021.

S. Li, J. He, P. Nachtigall, L. Grajciar, and F. Brivio. Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide ({VS}4) nanowires with carriers induces half-metallicity. Royal Society of Chemistry (RSC), volume 9, issue 9, 2021.

S. Li, J. He, P. Nachtigall, L. Grajciar, and F. Brivio. Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide ({VS}4) nanowires with carriers induces half-metallicity. Journal of Materials Chemistry C, Royal Society of Chemistry (RSC), volume 9, issue 9, 2021.

S. Li, J. He, L. Grajciar, and P. Nachtigall. Intrinsic Valley Polarization in 2D Magnetic MXenes: Surface Engineering Induced Spin-valley Coupling. J. Mater. Chem. C, The Royal Society of Chemistry, 2021.

C. J. Heard, L. Grajciar, F. Uhlík, M. Shamzhy, M. Opanasenko, J. Čejka, and P. Nachtigall. Zeolite (In)Stability under Aqueous or Steaming Conditions. Wiley, volume 32, issue 44, August 2020.

D. Hou, L. Grajciar, P. Nachtigall, and C. J. Heard. Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum. American Chemical Society (ACS), volume 10, issue 19, August 2020.

C. J. Heard, L. Grajciar, F. Uhlík, M. Shamzhy, M. Opanasenko, J. Čejka, and P. Nachtigall. Zeolite (In)Stability under Aqueous or Steaming Conditions. Wiley, volume 32, issue 44, August 2020.

D. Hou, L. Grajciar, P. Nachtigall, and C. J. Heard. Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum. ACS Catalysis, American Chemical Society (ACS), volume 10, issue 19, August 2020.

C. J. Heard, L. Grajciar, F. Uhlik, M. Shamzhy, M. Opanasenko, J. Cejka, and P. Nachtigall. Zeolite (In)Stability under Aqueous or Steaming Conditions. Advanced Materials, Wiley, volume 32, issue 44, August 2020.

M. Liu, O. Veselý, P. Eliášová, M. Shamzhy, P. Lyu, and L. Grajciar. Identification of the most active sites for tetrahydropyranylation in zeolites: {MFI} as a test case. Elsevier BV, volume 345, April 2020.

M. Liu, O. Veselý, P. Eliášová, M. Shamzhy, P. Lyu, and L. Grajciar. Identification of the most active sites for tetrahydropyranylation in zeolites: {MFI} as a test case. Elsevier BV, volume 345, April 2020.

M. Liu, O. Vesely, P. Eliasova, M. Shamzhy, P. Lyu, and L. Grajciar. Identification of the most active sites for tetrahydropyranylation in zeolites: {MFI} as a test case. Catalysis Today, Elsevier BV, volume 345, April 2020.

C. J. Heard, L. Grajciar, F. Uhlík, M. Shamzhy, M. Opanasenko, J. Čejka, and P. Nachtigall. Zeolite (In)Stability under Aqueous or Steaming Conditions. Advanced Materials, volume 32, issue 44, 2020.

C. J. Heard, L. Grajciar, C. M. Rice, S. M. Pugh, P. Nachtigall, S. E. Ashbrook, and R. E. Morris. Fast room temperature lability of aluminosilicate zeolites. Nature Communications, Springer Science and Business Media LLC, volume 10, issue 1, October 2019.

C. J. Heard, L. Grajciar, C. M. Rice, S. M. Pugh, P. Nachtigall, S. E. Ashbrook, and R. E. Morris. Fast room temperature lability of aluminosilicate zeolites. Nature Communications, Springer Science and Business Media LLC, volume 10, issue 1, October 2019.

P. Lyu, M. Ertl, C. J. Heard, L. Grajciar, A. Radha, T. Martin, J. Breu, and P. Nachtigall. Structure Determination of the Oxygen Evolution Catalyst Mössbauerite. The Journal of Physical Chemistry C, American Chemical Society (ACS), volume 123, issue 41, September 2019.

H. V. Thang, J. Vaculík, J. Přech, M. Kubů, J. Čejka, P. Nachtigall, R. Bulánek, and L. Grajciar. The Br{ø}nsted acidity of three- and two-dimensional zeolites. Microporous and Mesoporous Materials, Elsevier BV, volume 282, July 2019.

S. Li, J. He, P. Nachtigall, L. Grajciar, and F. Brivio. Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide {MXenes} via surface functionalization. Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC), volume 21, issue 46, 2019.

C. J. Heard, L. Grajciar, and P. Nachtigall. The effect of water on the validity of Löwenstein{\textquotesingle}s rule. Chemical Science, Royal Society of Chemistry (RSC), volume 10, issue 22, 2019.

C. J. Heard, L. Grajciar, and P. Nachtigall. The effect of water on the validity of Löwenstein{\textquotesingle}s rule. Chemical Science, Royal Society of Chemistry (RSC), volume 10, issue 22, 2019.

C. J. Heard, L. Grajciar, and P. Nachtigall. The effect of water on the validity of Löwenstein's rule. Chemical Science, Royal Society of Chemistry (RSC), volume 10, issue 22, 2019.

T. V. Ho, P. Nachtigall, and L. Grajciar. The Lewis acidity of three- and two-dimensional zeolites: The effect of framework topology. Catalysis Today, Elsevier BV, volume 304, April 2018.

L. Grajciar, C. J. Heard, A. A. Bondarenko, M. V. Polynski, J. Meeprasert, E. A. Pidko, and P. Nachtigall. Towards operando computational modeling in heterogeneous catalysis. Chemical Society Reviews, Royal Society of Chemistry (RSC), volume 47, issue 22, 2018.

L. Grajciar. PbS Clusters Embedded in Sodalite Zeolite Cavities of Different Compositions: Unraveling the Structural Evolution and Optical Properties Using ab Initio Calculations. The Journal of Physical Chemistry C, American Chemical Society (ACS), volume 120, issue 47, November 2016.

R. \Lazarski, A. M. Burow, L. Grajciar, and M. Sierka. Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients. Journal of Computational Chemistry, Wiley, volume 37, issue 28, August 2016.

L. Grajciar, P. Nachtigall, O. Bludský, and M. Rubeš. Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2$\mathplus$ and Fe3$\mathplus$ Sites in {MOFs}. Journal of Chemical Theory and Computation, American Chemical Society (ACS), volume 11, issue 1, December 2014.