Plain text, RIS, BibTex

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

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

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

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

DOI, BibTeX

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

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

catalysis hydrolysis mechanistic insight stability zeolites

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

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