(Nano)Materials modeling

group of professor Petr Nachtigall

People of the Group

Academic Staff

Christopher James Heard
Ph.D.

Assistant professor (group co-leader)

Lukaš Grajciar
RNDr., Ph.D.

Assistant professor (group co-leader)

Junjie He
Ph.D.

Assistant professor

Andreas Erlebach
Ph.D.

Researcher

Carlos Bornes
Ph.D.

Postdoctoral fellow

Zhaobo Zhou
Ph.D.

Postdoctoral fellow

Tereza Benešová
Mgr.

Doctoral student

Deborah Brako-Amoafo
M.Sc.

Doctoral student

Mingxiu Liu
M.Sc.

Doctoral student

Chen Lei
M.Sc.

Doctoral student

Min Li
M.Sc.

Doctoral student

Idranil Saha
M.Sc.

Doctoral student

Denisa Nováková

Diploma Student

Kristýna Pokorná

Diploma Student

Jakub Szmitek

Diploma Student

Daniel Willimetz

Diploma Student

Richard Kendra

Diploma Student

Research Topics

Ultrafast dynamics in nanomaterials

  • Real-time ab initio study of laser pulse induced ultrafast process
  • Ultrafast magnetization dynamics at femtoseconds and attoseconds
  • Angular momentum transfer of excited spin, orbital, phonon
  • Excited carrier dynamics and ultrafast ...

Magnetic/Spintronic Materials

  • Multi-scale simulations of magnetic property in 2D materials
  • Design and discovery of high temperature magnetic materials
  • Controlling electronic and magnetic property with external stimuli
  • Valley polarization and spin-valley coupling
  • Quantum ...

Zeolites

  • Operando modelling of zeolite hydrolysis
  • Modelling of zeolite synthesis processes
  • NMR characterization of zeolites
  • Machine Learning-assisted materials discovery

Oxide-supported metal clusters/nanoparticles

  • Ab initio global structure optimisation of clusters in zeolites
  • Modelling of sintering/migration kinetics of encapsulated particles
  • Dynamics of cluster diffusion and growth on oxide surfaces
  • Machine learning-driven cluster modelling ...

Method Development

  • Density functional global optimisation
  • DFT software development and implementation (TURBOMOLE)
  • Development of neural network potentials and active/delta learning methods
  • Machine learning based enhanced sampling schemes for reactive modelling
  • Development ...

Zeolite Hydrolysis

  • Ab Initio molecular dynamics/biased dynamics simulations
  • Zeolite hydrolysis mechanisms under realistic conditions
  • Dynamical simulation of NMR spectra

Open Positions

Bachelor Projects

  • Operando NMR characterization of zeolites via a double machine learning‬ ‭approach (Dr. Christopher Heard)
  • Understanding of supported catalytic metal nanoalloys via machine learning‬ ‭(Dr. Christopher Heard)
  • Optimising the performance of the enhanced sampling methods for zeolitic‬ ‭systems with the help of neural network potentials” (Dr. Lukas Grajciar)‬
  • Optimising the performance, data-efficiency and transferability of neural‬ ‭network potentials for zeolitic systems” (Dr. Lukas Grajciar)
  • Performance analysis of differential simulations at enhancing and discovery‬ ‭of complex reaction mechanisms” (Dr. Lukas Grajciar)‬
  • Computational discovery of 2D high-temperature spintronic materials.” (Dr.‬ ‭Junjie He)‬
  • Real time ab initio study of ultrafast carrier dynamics and energy transfer in‬ ‭photocatalytic materials” (Dr.‬ ‭Junjie He)‬
  • Time-dependent first principle study of laser induced spin, orbital and lattice‬ ‭dynamics in 2D magnetic materials” (Dr.‬ ‭Junjie He)‬

Selected Publications

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, 255, 2025

DOI, BibTeX

Y. Huo S. Li L. Yan N. Li J. Zou J. He T. Zhou T. Frauenheim et al.
Ultrafast Laser-Induced Spin Dynamics in All-Semiconductor Ferromagnetic CrSBr–Phosphorene Heterostructures
The Journal of Physical Chemistry Letters, 16(3), 2025

DOI, BibTeX

B. Wu V. Mazánek M. Li M. Veselý Q. Wei L. Jan F. M. Oliveira L. Zheng et al.
Glue-assisted exfoliation of two-dimensional sulfur-rich niobium thiophosphate (Nb4P2S21) for sulfur-equivalent electrode study in lithium storage
Nanoscale Advances, 7(7), 2025

DOI, BibTeX

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, 2025

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

Z. Zhou, Y. Wu, J. He, T. Frauenheim, and O. V. Prezhdo,
Enhancing Extraction and Suppressing Cooling of Hot Electrons in Lead Halide Perovskites by Dipolar Surface Passivation
Journal of the American Chemical Society, 146(43), 2024

DOI, BibTeX

S. Li, R. Wang, T. Frauenheim, and J. He,
Optical-Helicity-Dependent Orbital and Spin Dynamics in Two-Dimensional Ferromagnets
The Journal of Physical Chemistry Letters, 15(22), 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

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

DOI, BibTeX

Z. Zhou, M. Li, T. Frauenheim, and J. He,
Controlling Ultrafast Magnetization Dynamics via Coherent Phonon Excitation in a Ferromagnet Monolayer
Nano Letters, 24(39), 2024

DOI, BibTeX

S. Abdi, D. N. Rainer, M. Kubů, C. J. Heard, J. Čejka, and M. Shamzhy,
iADOR yields diverse shape-selective solid Lewis acid catalysts
Applied Materials Today, 38, 2024

DOI, BibTeX

Y. Qu, Y. Liao, J. He, Y. Chen, and G. Yao,
High-Temperature Intrinsic Two-Dimensional-XY Ferromagnetism and Strong Magnetoelastic Coupling in Tetragonal Monolayer MnGe
The Journal of Physical Chemistry C, 128(11), 2024

DOI, BibTeX

Y. Guo, Y. Zhang, Q. L. Liu, Z. Zhou, J. He, S. Yuan, T. Heine, and J. Wang,
Laser-Induced Ultrafast Spin Injection in All-Semiconductor Magnetic CrI3/WSe2 Heterobilayer
ACS Nano, 18(18), 2024

DOI, BibTeX

C. Pan A. Shi W. Gong W. Chen J. Yan X. Zhang Z. Zhou B. Wang et al.
Defected BN Substrate Induces the Transition from Schottky to Ohmic Contact in Two-Dimensional Metals–Semiconductor Junctions
ACS Materials Letters, 6(6), 2024

DOI, BibTeX

G. Fan, Z. Zhou, Y. Jing, and T. Frauenheim,
Suppression of charge carrier recombination in a Ta3N5 photoanode via defect regulation: a theoretical investigation
J. Mater. Chem. A, 12, 2024

DOI, BibTeX

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

T. Benešová, M. Liu, P. Nachtigall, and C. J. Heard,
Oxygen exchange mechanisms in zeolite chabazite under steaming conditions
Microporous and Mesoporous Materials, 368, 2024

DOI, BibTeX

J. He, T. Frauenheim, and S. Li,
Ultrafast Chiral Precession of Spin and Orbital Angular Momentum Induced by Circularly Polarized Laser Pulse in Elementary Ferromagnets
The Journal of Physical Chemistry Letters, 15(9), 2024

DOI, BibTeX

M. Li M. Li M. Zhao B. Wu S. Mourdikoudis S. Wei F. M. Oliveira J. He et al.
Rational design of crystalline/amorphous nickel manganese phosphate octahydrate heterostructure for high-performance aqueous and all-solid-state asymmetric supercapacitors
Chemical Engineering Journal, 482, 2024

DOI, BibTeX

B. Wu M. Li V. Mazánek Z. Liao Y. Ying F. M. Oliveira L. Dekanovsky L. Jan et al.
In Situ Vanadium‐Deficient Engineering of V2C MXene: A Pathway to Enhanced Zinc‐Ion Batteries
Small Methods, 2024

DOI, BibTeX

M. Li, and J. He,
Terahertz Laser Pulse Boosts Interlayer Spin Transfer in Two-Dimensional van der Waals Magnetic Heterostructures
The Journal of Physical Chemistry Letters, 14(50), 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

J. He, S. Li, T. Frauenheim, and Z. Zhou,
Ultrafast Laser Pulse Induced Transient Ferrimagnetic State and Spin Relaxation Dynamics in Two-Dimensional Antiferromagnets
Nano Letters (PMID: 37642209), 23(17), 2023

DOI, BibTeX

Z. Zhou, Z. Zheng, J. He, J. Wang, O. V. Prezhdo, and T. Frauenheim,
Ultrafast Laser Control of Antiferromagnetic–Ferrimagnetic Switching in Two-Dimensional Ferromagnetic Semiconductor Heterostructures
Nano Letters (PMID: 37307217), 23(12), 2023

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

Q. Yue G. Steciuk M. Mazur J. Zhang O. Petrov M. Shamzhy M. Liu L. Palatinus et al.
Catching a New Zeolite as a Transition Material during Deconstruction
Journal of the American Chemical Society (PMID: 37040083), 145(16), 2023

DOI, BibTeX

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
Angewandte Chemie International Edition, 62(1), 2023
layered materials mesoporous materials metal-support interaction rhodium zeolites

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

D. Hou, and C. J. Heard,
Migration of zeolite-encapsulated Pt and Au under reducing environments
Catal. Sci. Technol., 12, 2022

DOI, BibTeX

Z. Zhou, J. He, T. Frauenheim, O. V. Prezhdo, and J. Wang,
Control of Hot Carrier Cooling in Lead Halide Perovskites by Point Defects
Journal of the American Chemical Society (PMID: 36125494), 144(39), 2022

DOI, BibTeX

L. Yan, J. Zhu, B.-T. Wang, J. He, H.-Z. Song, W. Chu, S. Tretiak, and L. Zhou,
Two Dimensional MOene: From Superconductors to Direct Semiconductors and Weyl Fermions
Nano Letters (PMID: 35729076), 22(13), 2022

DOI, BibTeX

S. Li, L. Zhou, T. Frauenheim, and J. He,
Light-Controlled Ultrafast Magnetic State Transition in Antiferromagnetic–Ferromagnetic van der Waals Heterostructures
The Journal of Physical Chemistry Letters, 13(26), 2022

DOI, BibTeX

Q.-q. Li, L. Yan, W. Chu, J. He, H. Luo, T. Frauenheim, S. Tretiak, and L. Zhou,
Control of Polaronic Behavior and Carrier Lifetimes via Metal and Anion Alloying in Chalcogenide Perovskites
The Journal of Physical Chemistry Letters (PMID: 35639456), 13(22), 2022

DOI, BibTeX

J. He, S. Li, L. Zhou, and T. Frauenheim,
Ultrafast Light-Induced Ferromagnetic State in Transition Metal Dichalcogenides Monolayers
The Journal of Physical Chemistry Letters, 13(12), 2022

DOI, BibTeX

K. Rajput, J. He, T. Frauenheim, and D. R. Roy,
Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases
Journal of Hazardous Materials, 422, 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

A. Bandyopadhyay, C. Bacaksiz, J. He, and T. Frauenheim,
Tuning Magnetic Anisotropy in Two-Dimensional Metal-Semiconductor Janus van der Waals Heterostructures
The Journal of Physical Chemistry Letters, 12(46), 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

D. Li, S. Li, C. Zhong, and J. He,
Tuning magnetism at the two-dimensional limit: a theoretical perspective
Nanoscale, 13, 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
Journal of Materials Chemistry C, 9(9), 2021

DOI, BibTeX

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
Angewandte Chemie International Edition, 60(11), 2021

DOI, BibTeX

J. He, S. Li, A. Bandyopadhyay, and T. Frauenheim,
Unravelling Photoinduced Interlayer Spin Transfer Dynamics in Two-Dimensional Nonmagnetic-Ferromagnetic van der Waals Heterostructures
Nano Letters, 21(7), 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

Z. Cao, Y. Xu, P. Lyu, M. Dierks, A. Morales-Garcia, W. Schrader, P. Nachtigall, and F. Schuth,
Flexibilization of Biorefineries: Tuning Lignin Hydrogenation by Hydrogen Partial Pressure
ChemSusChem, 14(1), 2020

DOI, BibTeX

J. He, P. Lyu, and P. Nachtigall,
Two-dimensional tetragonal GaOI and InOI sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting
Catalysis Today, 340, 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

P. Lyu, and P. Nachtigall,
Systematic computational investigation of an Ni3Fe catalyst for the OER
Catalysis Today, 345, 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. Opanasenko, M. Shamzhy, Y. Wang, W. Yan, P. Nachtigall, and J. Cejka,
Synthesis and Post-Synthesis Transformation of Germanosilicate Zeolites
Angewandte Chemie International Edition, 59(44), 2020

DOI, BibTeX

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
Nanoscale, 11(34), 2019

DOI, BibTeX

P. Xiao, S. Li, C. Yu, Y. Wang, and Y. Xu,
Interface Engineering between the Metal\textendashOrganic Framework Nanocrystal and Graphene toward Ultrahigh Potassium-Ion Storage Performance
ACS Nano, 14(8), 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. He, R. Wang, D. Xiang, X. Li, L. Fu, Z. Jian, J. Huo, and S. Li,
Charge-regulated CO2 capture capacity of metal atom embedded graphyne: A first-principles study
Applied Surface Science, 509, 2020

DOI, BibTeX

C. He, R. Wang, H. Yang, S. Li, and L. Fu,
The growth pattern of Ptn (n=1-6) clusters on pentagonal B2C monolayer support: A computational study
Applied Surface Science, 507, 2020
pt cluster penta-bc growth pattern dft-d

DOI, BibTeX

Z. Lu, Y. Cheng, S. Li, Z. Yang, and R. Wu,
CO2 thermoreduction to methanol on the MoS2 supported single Co atom catalyst: A DFT study
Applied Surface Science, 528, 2020

DOI, BibTeX