Journal Articles by A. Erlebach
D. Willimetz
A. Erlebach
C. J. Heard
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
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
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
A. Erlebach
M. Šípka
I. Saha
P. Nachtigall
C. J. Heard
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
C. J. Heard
L. Grajciar
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
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
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
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
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
C. Lei
A. Erlebach
F. Brivio
L. Grajciar
Z. Tošner
C. J. Heard
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
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. Sipka
A. Erlebach
L. Grajciar
Constructing Collective Variables Using Invariant Learned Representations
Constructing Collective Variables Using Invariant Learned Representations
Journal of Chemical Theory and Computation (PMID: 36696574),
19(3),
2023
A. Erlebach
P. Nachtigall
L. Grajciar
Accurate large-scale simulations of siliceous zeolites by neural network potentials
Accurate large-scale simulations of siliceous zeolites by neural network potentials
npj Computational Materials,
8(1),
2022