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Journal Articles by L. Grajciar

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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