T. Benešová, M. Liu, P. Nachtigall, and C. J. Heard. Oxygen exchange mechanisms in zeolite chabazite under steaming conditions. Microporous and Mesoporous Materials, Elsevier BV, volume 368, March 2024.

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.

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.

Z. Cao, Y. Xu, P. Lyu, M. Dierks, Á. Morales-García, W. Schrader, P. Nachtigall, and F. Schüth. Flexibilization of Biorefineries: Tuning Lignin Hydrogenation by Hydrogen Partial Pressure. Wiley, volume 14, issue 1, November 2020.

Z. Cao, Y. Xu, P. Lyu, M. Dierks, A. Morales-Garcia, W. Schrader, P. Nachtigall, and F. Schuth. Flexibilization of Biorefineries: Tuning Lignin Hydrogenation by Hydrogen Partial Pressure. ChemSusChem, Wiley, volume 14, issue 1, November 2020.

M. Opanasenko, M. Shamzhy, Y. Wang, W. Yan, P. Nachtigall, and J. Čejka. Synthesis and Post-Synthesis Transformation of Germanosilicate Zeolites. Wiley, volume 59, issue 44, 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. 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.

M. Opanasenko, M. Shamzhy, Y. Wang, W. Yan, P. Nachtigall, and J. Čejka. Synthesis and Post-Synthesis Transformation of Germanosilicate Zeolites. Wiley, volume 59, 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. Opanasenko, M. Shamzhy, Y. Wang, W. Yan, P. Nachtigall, and J. Cejka. Synthesis and Post-Synthesis Transformation of Germanosilicate Zeolites. Angewandte Chemie International Edition, Wiley, volume 59, issue 44, August 2020.

P. Lyu and P. Nachtigall. Systematic computational investigation of an Ni3Fe catalyst for the {OER}. Elsevier BV, volume 345, April 2020.

P. Lyu and P. Nachtigall. Systematic computational investigation of an Ni3Fe catalyst for the {OER}. Catalysis Today, Elsevier BV, volume 345, April 2020.

J. He, P. Lyu, and P. Nachtigall. Two-dimensional tetragonal {GaOI} and {InOI} sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting. Catalysis Today, Elsevier BV, volume 340, January 2020.

J. He, P. Lyu, and P. Nachtigall. Two-dimensional tetragonal {GaOI} and {InOI} sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting. Catalysis Today, Elsevier BV, volume 340, January 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.

M. Opanasenko, M. Shamzhy, Y. Wang, W. Yan, P. Nachtigall, and J. Cejka. Synthesis and Post-Synthesis Transformation of Germanosilicate Zeolites. Angewandte Chemie-International Edition, volume 59, 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.

R. Kulkarni, Y. Noda, D. K. Barange, Y. S. Kochergin, P. Lyu, B. Balcarova, P. Nachtigall, and M. J. Bojdys. Real-time optical and electronic sensing with a $pbeta$-amino enone linked, triazine-containing 2D covalent organic framework. Nature Communications, Springer Science and Business Media LLC, volume 10, issue 1, July 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.

M. Ertl, Z. Ma, T. Thersleff, P. Lyu, S. Huettner, P. Nachtigall, J. Breu, and A. Slabon. Mössbauerite as Iron-Only Layered Oxyhydroxide Catalyst for {WO}3 Photoanodes. Inorganic Chemistry, American Chemical Society (ACS), volume 58, issue 15, July 2019.

M. Ertl, Z. Ma, T. Thersleff, P. Lyu, S. Huettner, P. Nachtigall, J. Breu, and A. Slabon. Mössbauerite as Iron-Only Layered Oxyhydroxide Catalyst for {WO}3 Photoanodes. Inorganic Chemistry, American Chemical Society (ACS), July 2019.

R. Kulkarni, Y. Noda, D. K. Barange, Y. S. Kochergin, P. Lyu, B. Balcarova, P. Nachtigall, and M. J. Bojdys. Real-time optical and electronic sensing with a $pbeta$-amino enone linked, triazine-containing 2D covalent organic framework. Nature Communications, Springer Science and Business Media LLC, volume 10, issue 1, 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.

M. I. H. Mohideen, C. Lei, J. Tuček, O. Malina, F. Brivio, V. Kasneryk, Z. Huang, M. Mazur, X. Zou, P. Nachtigall, J. Čejka, and R. E. Morris. Magneto-structural correlations of novel kagomé-type metal organic frameworks. Journal of Materials Chemistry C, Royal Society of Chemistry (RSC), volume 7, 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.

D. Schwarz, A. Acharjya, A. Ichangi, Y. S. Kochergin, P. Lyu, M. V. Opanasenko, J. Tarábek, J. V. Chocholoušová, J. Vacek, J. Schmidt, J. Čejka, P. Nachtigall, A. Thomas, and M. J. Bojdys. Tuning the Porosity and Photocatalytic Performance of Triazine-Based Graphdiyne Polymers through Polymorphism. ChemSusChem, Wiley, volume 12, issue 1, November 2018.

C. J. Heard, J. Čejka, M. Opanasenko, P. Nachtigall, G. Centi, and S. Perathoner. 2D Oxide Nanomaterials to Address the Energy Transition and Catalysis. Advanced Materials, Wiley, volume 31, issue 3, August 2018.

C. J. Heard, J. Čejka, M. Opanasenko, P. Nachtigall, G. Centi, and S. Perathoner. 2D Oxide Nanomaterials to Address the Energy Transition and Catalysis. Advanced Materials, Wiley, volume 31, issue 3, August 2018.

C. J. Heard, J. Cejka, M. Opanasenko, P. Nachtigall, G. Centi, and S. Perathoner. 2D Oxide Nanomaterials to Address the Energy Transition and Catalysis. Advanced Materials, Wiley, volume 31, issue 3, August 2018.

Dr. D. Schwarz, A. Acharja, A. Ichangi, P. Lyu, Dr. M. V. Opanasenko, F. R. Goßler, T. A. F. König, P. D. J. Čejka, P. D. P. Nachtigall, P. D. A. Thomas, and Dr. M. J. Bojdys. Fluorescent Sulphur- and Nitrogen-Containing Porous Polymers with Tuneable Donor-Acceptor Domains for Light-Driven Hydrogen Evolution. Chemistry - A European Journal, Wiley, volume 24, issue 46, July 2018.

J. Liu, Y. Yang, P. Lyu, P. Nachtigall, and Y. Xu. Few-Layer Silicene Nanosheets with Superior Lithium-Storage Properties. Advanced Materials, Wiley, volume 30, issue 26, May 2018.

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.

J. Liu, P. Lyu, Y. Zhang, P. Nachtigall, and Y. Xu. New Layered Triazine Framework/Exfoliated 2D Polymer with Superior Sodium-Storage Properties. Advanced Materials, Wiley, volume 30, issue 11, January 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.

M. Mazur, A. Arévalo-López, P. S. Wheatley, G. P. M. Bignami, S. E. Ashbrook, Á. Morales-García, P. Nachtigall, J. P. Attfield, J. Čejka, and R. E. Morris. Pressure-induced chemistry for the 2D to 3D transformation of zeolites. Journal of Materials Chemistry A, Royal Society of Chemistry (RSC), volume 6, issue 13, 2018.

J. Čejka, P. Nachtigall, and G. Centi. New catalytic materials for energy and chemistry in transition. Chemical Society Reviews, Royal Society of Chemistry (RSC), volume 47, issue 22, 2018.

Á. Morales-García, J. He, P. Lyu, and P. Nachtigall. Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches. Biomass Conversion and Biorefinery, volume 7, issue 3, September 2017.

D. Schwarz, Y. S. Kochergin, A. Acharjya, A. Ichangi, M. V. Opanasenko, J. čejka, U. Lappan, P. Arki, J. He, J. Schmidt, P. Nachtigall, A. Thomas, J. Tarábek, and M. J. Bojdys. Tailored Band Gaps in Sulfur- and Nitrogen-Containing Porous Donor-Acceptor Polymers. Chemistry - A European Journal, volume 23, issue 53, September 2017.

D. Schwarz, Y. Noda, J. Klouda, K. Schwarzová-Pecková, J. Tarábek, J. Rybáček, J. Janoušek, F. Simon, M. V. Opanasenko, J. Čejka, A. Acharjya, J. Schmidt, S. Selve, V. Reiter-Scherer, N. Severin, J. P. Rabe, P. Ecorchard, J. He, M. Polozij, P. Nachtigall, and M. J. Bojdys. Twinned Growth of Metal-Free, Triazine-Based Photocatalyst Films as Mixed-Dimensional (2D/3D) van der Waals Heterostructures. Advanced Materials, Wiley, volume 29, issue 40, August 2017.

D. S. Firth, S. A. Morris, P. S. Wheatley, S. E. Russell, A. M. Z. Slawin, D. M. Dawson, A. Mayoral, M. Opanasenko, M. Položij, J. čejka, P. Nachtigall, and R. E. Morris. Assembly–Disassembly–Organization–Reassembly Synthesis of Zeolites Based on cfi -Type Layers. Chemistry of Materials, volume 29, issue 13, July 2017.

D. S. Firth, S. A. Morris, P. S. Wheatley, S. E. Russell, A. M. Z. Slawin, D. M. Dawson, A. Mayoral, M. Opanasenko, M. Polozij, J. Čejka, P. Nachtigall, and R. E. Morris. Assembly{\textendash}Disassembly{\textendash}Organization{\textendash}Reassembly Synthesis of Zeolites Based on cfi-Type Layers. Chemistry of Materials, American Chemical Society (ACS), volume 29, issue 13, June 2017.

J. Engelhardt, P. Lyu, P. Nachtigall, F. Schüth, and á. M. García. The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study. ChemCatChem, volume 9, issue 11, June 2017.

J. Engelhardt, P. Lyu, P. Nachtigall, F. Schüth, and Á. M. García. The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study. ChemCatChem, Wiley, volume 9, issue 11, May 2017.

J. He, X. Li, P. Lyu, and P. Nachtigall. Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer. Nanoscale, Royal Society of Chemistry (RSC), volume 9, issue 6, 2017.

P. Lyu, J. He, and P. Nachtigall. Theoretical investigation of CO catalytic oxidation by a Fe–PtSe 2 monolayer. RSC Advances, volume 7, issue 32, 2017.

J. He, X. Li, P. Lyu, and P. Nachtigall. Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer. Nanoscale, volume 9, issue 6, 2017.

J. He, P. Lyu, L. Z. Sun, A. M. García, and P. Nachtigall. High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes. J. Mater. Chem. C, The Royal Society of Chemistry, volume 4, 2016.

J. He, P. Lyu, L. Z. Sun, Á. M. García, and P. Nachtigall. High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus {MXenes}. Journal of Materials Chemistry C, Royal Society of Chemistry (RSC), volume 4, issue 27, 2016.

J. He, S. Ma, P. Lyu, and P. Nachtigall. Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers. Journal of Materials Chemistry C, Royal Society of Chemistry (RSC), volume 4, issue 13, 2016.

S. A. Morris, P. S. Wheatley, M. Položij, P. Nachtigall, P. Eliášová, J. Čejka, T. C. Lucas, J. A. Hriljac, A. B. Pinar, and R. E. Morris. Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P. Dalton Transactions, volume 45, issue 36, 2016.

J. He, P. Lyu, and P. Nachtigall. New two-dimensional Mn-based MXenes with room-temperature ferromagnetism and half-metallicity. Journal of Materials Chemistry C, volume 4, issue 47, 2016.

M. Mazur, P. S. Wheatley, M. Navarro, W. J. Roth, M. Polozij, A. Mayoral, P. Eliášová, P. Nachtigall, J. Čejka, and R. E. Morris. Synthesis of `unfeasible' zeolites. Nature Chemistry, Springer Science and Business Media LLC, volume 8, issue 1, October 2015.

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.