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Journal Articles by L. Grajciar

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

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

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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

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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

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C. J. Heard, L. Grajciar, and A. Erlebach,
Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials

Nanoscale, 16(16), 2024

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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

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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

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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

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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

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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

ab initio molecular dynamics octahedral aluminum solid-state nmr zeolite hydrolysis zeolites

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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

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A. Erlebach, P. Nachtigall, and L. Grajciar,
Accurate large-scale simulations of siliceous zeolites by neural network potentials

npj Computational Materials, 8(1), 2022

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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

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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

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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

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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

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Journal of Materials Chemistry C, 9(9), 2021

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

catalysis hydrolysis mechanistic insight stability zeolites

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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

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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

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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

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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

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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

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C. J. Heard, L. Grajciar, and P. Nachtigall,
The effect of water on the validity of Löwenstein\textquotesingles rule

Chemical Science, 10(22), 2019

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C. J. Heard, L. Grajciar, and P. Nachtigall,
The effect of water on the validity of Löwenstein\textquotesingles rule

Chemical Science, 10(22), 2019

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C. J. Heard, L. Grajciar, and P. Nachtigall,
The effect of water on the validity of Löwenstein's rule

Chemical Science, 10(22), 2019

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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

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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

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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

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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

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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

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