Journal Articles by C. Heard
T. Benešová,
K. Pokorná,
A. Erlebach and
C. J. Heard
Mobility and sintering of silica-supported platinum clusters via reactive neural network potentials
Mobility and sintering of silica-supported platinum clusters via reactive neural network potentials
Journal of Catalysis,
453,
2026
R. M. Main,
R. Ettlinger,
T. K. Tajnšek,
D. A. Brako-Amoafo,
M. G. Stanzione,
M. J. Duncan,
P. Ettlinger,
G. B. Lawrence
et al.
In Situ Single-Crystal X-ray Diffraction Studies of an Anomalous Nitric Oxide Adsorption in a Partially Activated Metal–Organic Framework
In Situ Single-Crystal X-ray Diffraction Studies of an Anomalous Nitric Oxide Adsorption in a Partially Activated Metal–Organic Framework
Journal of the American Chemical Society,
147(34),
2025
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
A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR
Faraday Discussions,
255,
2025
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
27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction
Digital Discovery,
4(1),
2025
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
A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR
Faraday Discussions,
255,
2025
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
27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction
Digital Discovery,
2025
M. Liu,
L. Grajciar and
C. J. Heard
The role of defects in high-silica zeolite hydrolysis and framework healing
The role of defects in high-silica zeolite hydrolysis and framework healing
Microporous and Mesoporous Materials,
377,
2024
S. Abdi,
D. N. Rainer,
M. Kubů,
C. J. Heard,
J. Čejka and
M. Shamzhy
iADOR yields diverse shape-selective solid Lewis acid catalysts
iADOR yields diverse shape-selective solid Lewis acid catalysts
Applied Materials Today,
38,
2024
S. Abdi,
D. N. Rainer,
M. Kubů,
C. J. Heard,
J. Čejka and
M. Shamzhy
iADOR yields diverse shape-selective solid Lewis acid catalysts
iADOR yields diverse shape-selective solid Lewis acid catalysts
Applied Materials Today,
38,
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
A reactive neural network framework for water-loaded acidic zeolites
Nature Communications,
15(1),
2024
T. Benešová,
M. Liu,
P. Nachtigall and
C. J. Heard
Oxygen exchange mechanisms in zeolite chabazite under steaming conditions
Oxygen exchange mechanisms in zeolite chabazite under steaming conditions
Microporous and Mesoporous Materials,
368,
2024
C. J. Heard,
L. Grajciar and
A. Erlebach
Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials
Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials
Nanoscale,
16(16),
2024
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
A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR
Faraday Discussions,
2024
I. Saha,
A. Erlebach,
P. Nachtigall,
C. J. Heard and
L. Grajciar
Germanium distributions in zeolites derived from neural network potentials
Germanium distributions in zeolites derived from neural network potentials
Catalysis Science & Technology,
2024
C. J. Heard,
L. Grajciar and
A. Erlebach
Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials
Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials
Nanoscale,
16(16),
2024
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.
27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction.
Digital Discovery,
2024
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
Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework‐Associated Octahedral Aluminum
Angewandte Chemie International Edition,
62(31),
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
The need for operando modelling of 27Al NMR in zeolites: the effect of temperature, topology and water
Chem. Sci.,
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
The need for operando modelling of 27Al NMR in zeolites: the effect of temperature, topology and water
Chem. Sci.,
14,
2023
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
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
A. Li,
Y. Zhang,
C. J. Heard,
K. Golabek,
X. Ju,
J. Cejka and
M. Mazur
Encapsulating Metal Nanoparticles into a Layered Zeolite Precursor with Surface Silanol Nests Enhances Sintering Resistance
Encapsulating Metal Nanoparticles into a Layered Zeolite Precursor with Surface Silanol Nests Enhances Sintering Resistance
Angewandte Chemie International Edition,
62(1),
2023
layered materials
mesoporous materials
metal-support interaction
rhodium
zeolites
D. Hou and
C. J. Heard
Migration of zeolite-encapsulated Pt and Au under reducing environments
Migration of zeolite-encapsulated Pt and Au under reducing environments
Catal. Sci. Technol.,
12,
2022
K. Ament,
N. Kowitsch,
D. Hou,
T. Gotsch,
J. Krohnert,
C. J. Heard,
A. Trunschke,
T. Lunkenbein
et al.
Nanoparticles Supported on Sub-Nanometer Oxide Films: Scaling Model Systems to Bulk Materials
Nanoparticles Supported on Sub-Nanometer Oxide Films: Scaling Model Systems to Bulk Materials
Angewandte Chemie International Edition,
60(11),
2021
M. Jin,
M. Liu,
P. Nachtigall,
L. Grajciar and
C. J. Heard
Mechanism of Zeolite Hydrolysis under Basic Conditions
Mechanism of Zeolite Hydrolysis under Basic Conditions
Chemistry of Materials,
33(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 Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis
The Journal of Physical Chemistry C,
125(43),
2021
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
Zeolite (In)Stability under Aqueous or Steaming Conditions
Wiley, 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), 2020
Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum
American Chemical Society (ACS), 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, 2020
Zeolite (In)Stability under Aqueous or Steaming Conditions
Wiley, 2020
D. Hou,
L. Grajciar,
P. Nachtigall and
C. J. Heard
Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum
Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum
ACS Catalysis,
10(19),
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
Zeolite (In)Stability under Aqueous or Steaming Conditions
Advanced Materials,
32(44),
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
Zeolite (In)Stability under Aqueous or Steaming Conditions
Advanced Materials,
32(44),
2020
catalysis
hydrolysis
mechanistic insight
stability
zeolites
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
Fast room temperature lability of aluminosilicate zeolites
Nature Communications,
10(1),
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
Fast room temperature lability of aluminosilicate zeolites
Nature Communications,
10(1),
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
Structure Determination of the Oxygen Evolution Catalyst Mössbauerite
The Journal of Physical Chemistry C,
123(41),
2019
C. J. Heard,
L. Grajciar and
P. Nachtigall
The effect of water on the validity of Löwenstein\textquotesingles rule
The effect of water on the validity of Löwenstein\textquotesingles rule
Chemical Science,
10(22),
2019
C. J. Heard,
L. Grajciar and
P. Nachtigall
The effect of water on the validity of Löwenstein\textquotesingles rule
The effect of water on the validity of Löwenstein\textquotesingles rule
Chemical Science,
10(22),
2019
C. J. Heard,
L. Grajciar and
P. Nachtigall
The effect of water on the validity of Löwenstein's rule
The effect of water on the validity of Löwenstein's rule
Chemical Science,
10(22),
2019
H. A. Abdulhussein,
P. Ferrari,
J. Vanbuel,
C. Heard,
A. Fielicke,
P. Lievens,
E. Janssens and
R. L. Johnston
Altering CO binding on gold cluster cations by Pd-doping
Altering CO binding on gold cluster cations by Pd-doping
Nanoscale,
11(34),
2019
C. J. Heard,
J. Čejka,
M. Opanasenko,
P. Nachtigall,
G. Centi and
S. Perathoner
2D Oxide Nanomaterials to Address the Energy Transition and Catalysis
2D Oxide Nanomaterials to Address the Energy Transition and Catalysis
Advanced Materials,
31(3),
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
2D Oxide Nanomaterials to Address the Energy Transition and Catalysis
Advanced Materials,
31(3),
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
2D Oxide Nanomaterials to Address the Energy Transition and Catalysis
Advanced Materials,
31(3),
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
Towards operando computational modeling in heterogeneous catalysis
Chemical Society Reviews,
47(22),
2018