Plain text, RIS, BibTex Journal Articles by L. Grajciar C. Kanteler, P. Ferri, F. J. Escobar‐Bedia, Á. Mayoral, A. Vidal‐Moya, R. Kendra, C. Lei, M. Palomino et al. Hydrophobic MFI‐Type Zeolites via Alkali‐Cation‐Induced Defect Healing: Implications for Adsorbent and Catalyst Design Advanced Materials 38(56), 2026 DOI BibTeX J. D. Rimer, M. Moliner, L. Grajciar, A. Navrotsky, J. C. Palmer, D. Schwalbe-Koda and S. I. Zones Current Understandings and Future Opportunities Related to the Structure Direction in Zeolite Synthesis ACS Applied Materials & Interfaces 18(24), 2026 DOI BibTeX I. Saha, D. Willimetz and L. Grajciar <scp>CRISP</scp> : Enhancing <scp>ASE</scp> Workflows With Advanced Molecular Simulation Post‐Processing Journal of Computational Chemistry 47(13), 2026 DOI BibTeX K. Mlekodaj, A. Kornas, J. Sobalska, K. Tarach, L. Grajciar, C. Bornes, D. Wardecki, P. Rzepka et al. Structural changes of iron active sites in zeolite FER during CO2 and CH4 conversion to oxygenates Applied Catalysis B: Environment and Energy 385, 2026 DOI BibTeX K. Mlekodaj, A. Kornas, J. Sobalska, K. Tarach, L. Grajciar, C. Bornes, D. Wardecki, P. Rzepka et al. Structural changes of iron active sites in zeolite FER during CO2 and CH4 conversion to oxygenates Applied Catalysis B: Environment and Energy 385, 2026 DOI BibTeX J. Brauer, R. Kendra, C. Bornes, L. Grajciar and M. Fischer Diffusion of Carbamazepine in Hydrophobic Zeolites: A Comparative Study Using Classical and Machine‐Learned Potentials Chemistry – A European Journal 32(26), 2026 DOI BibTeX H. Windeck, D. Willimetz, A. Erlebach, C. J. Heard, L. Grajciar, F. Berger and J. Sauer Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites The Journal of Physical Chemistry Letters 17(4), 2026 DOI BibTeX D. Willimetz, J. Martínez-Ortigosa, D. Brako-Amoafo, L. Grajciar, J. A. Vidal-Moya, C. Bornes, V. Sarou-Kanian, F. Rey et al. Aluminium siting in zeolite RTH from a combined machine learning – NMR approach Journal of Materials Chemistry A 14(18), 2026 DOI BibTeX D. Willimetz and L. Grajciar A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning The Journal of Physical Chemistry Letters 16(42), 2025 DOI BibTeX C. Lei, C. Bornes, O. Bengtsson, A. Erlebach, B. Slater, L. Grajciar and C. J. Heard A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR Faraday Discussions 255, 2025 DOI BibTeX D. Willimetz, A. Erlebach, C. J. Heard and L. Grajciar 27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction Digital Discovery 4(1), 2025 DOI BibTeX C. Lei, C. Bornes, O. Bengtsson, A. Erlebach, B. Slater, L. Grajciar and C. J. Heard A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR Faraday Discussions 255, 2025 DOI BibTeX D. Willimetz, A. Erlebach, C. J. Heard and L. Grajciar 27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction Digital Discovery, 2025 DOI BibTeX M. Liu, L. Grajciar and C. J. Heard The role of defects in high-silica zeolite hydrolysis and framework healing Microporous and Mesoporous Materials 377, 2024 DOI BibTeX A. Erlebach, M. Šípka, I. Saha, P. Nachtigall, C. J. Heard and L. Grajciar A reactive neural network framework for water-loaded acidic zeolites Nature Communications 15(1), 2024 DOI BibTeX C. J. Heard, L. Grajciar and A. Erlebach Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials Nanoscale 16(16), 2024 DOI BibTeX C. Lei, C. Bornes, O. Bengtsson, A. Erlebach, B. Slater, L. Grajciar and C. J. Heard A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR Faraday Discussions, 2024 DOI BibTeX I. Saha, A. Erlebach, P. Nachtigall, C. J. Heard and L. Grajciar Germanium distributions in zeolites derived from neural network potentials Catalysis Science & Technology, 2024 DOI BibTeX C. J. Heard, L. Grajciar and A. Erlebach Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials Nanoscale 16(16), 2024 DOI BibTeX D. Willimetz, A. Erlebach, C. J. Heard and L. Grajciar 27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction. Digital Discovery, 2024 DOI BibTeX M. Jin, M. Ravi, C. Lei, C. J. Heard, F. Brivio, Z. Tošner, L. Grajciar, J. A. van Bokhoven et al. Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework‐Associated Octahedral Aluminum Angewandte Chemie International Edition 62(31), 2023 DOI BibTeX 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. 14, 2023 DOI BibTeX 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. 14, 2023 DOI BibTeX M. Jin, M. Ravi, C. Lei, C. J. Heard, F. Brivio, Z. Tosner, L. Grajciar, J. A. van Bokhoven et al. Dynamical Equilibrium between Bronsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum Angewandte Chemie International Edition 62(31), 2023 DOI BibTeX ab initio molecular dynamicsoctahedral aluminumsolid-state nmrzeolite hydrolysiszeolites M. Sipka, A. Erlebach and L. Grajciar Constructing Collective Variables Using Invariant Learned Representations Journal of Chemical Theory and Computation (PMID: 36696574) 19(3), 2023 DOI BibTeX A. Erlebach, P. Nachtigall and L. Grajciar Accurate large-scale simulations of siliceous zeolites by neural network potentials npj Computational Materials 8(1), 2022 DOI BibTeX M. Jin, M. Liu, P. Nachtigall, L. Grajciar and C. J. Heard Mechanism of Zeolite Hydrolysis under Basic Conditions Chemistry of Materials 33(23), 2021 DOI BibTeX 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 125(43), 2021 DOI BibTeX 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), 2021 DOI BibTeX S. Li, J. He, P. Nachtigall, L. Grajciar and F. Brivio Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity Royal Society of Chemistry (RSC), 2021 DOI BibTeX S. Li, J. He, P. Nachtigall, L. Grajciar and F. Brivio Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity Journal of Materials Chemistry C 9(9), 2021 DOI BibTeX 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, 2021 DOI BibTeX 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, 2020 DOI BibTeX 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), 2020 DOI BibTeX 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, 2020 DOI BibTeX D. Hou, L. Grajciar, P. Nachtigall and C. J. Heard Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum ACS Catalysis 10(19), 2020 DOI BibTeX 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 32(44), 2020 DOI BibTeX 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, 2020 DOI BibTeX 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, 2020 DOI BibTeX 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 345, 2020 DOI BibTeX 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 32(44), 2020 DOI BibTeX catalysishydrolysismechanistic insightstabilityzeolites 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 10(1), 2019 DOI BibTeX 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 10(1), 2019 DOI BibTeX 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 123(41), 2019 DOI BibTeX H. V. Thang, J. Vaculík, J. Přech, M. Kubů, J. Čejka, P. Nachtigall, R. Bulánek and L. Grajciar The Brønsted acidity of three- and two-dimensional zeolites Microporous and Mesoporous Materials 282, 2019 DOI BibTeX 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 21(46), 2019 DOI BibTeX C. J. Heard, L. Grajciar and P. Nachtigall The effect of water on the validity of Löwenstein\textquotesingles rule Chemical Science 10(22), 2019 DOI BibTeX C. J. Heard, L. Grajciar and P. Nachtigall The effect of water on the validity of Löwenstein\textquotesingles rule Chemical Science 10(22), 2019 DOI BibTeX C. J. Heard, L. Grajciar and P. Nachtigall The effect of water on the validity of Löwenstein's rule Chemical Science 10(22), 2019 DOI BibTeX T. V. Ho, P. Nachtigall and L. Grajciar The Lewis acidity of three- and two-dimensional zeolites: The effect of framework topology Catalysis Today 304, 2018 DOI BibTeX 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 47(22), 2018 DOI BibTeX 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 120(47), 2016 DOI BibTeX 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 37(28), 2016 DOI BibTeX 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 11(1), 2014 DOI BibTeX
