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Journal Articles by P. Nachtigall

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

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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

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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

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P. Eliášová B. Šmíd J. Vejpravová S. Li F. Brivio M. Mazur D. N. Rainer M. I. H. Mohideen et al.
The preparation route and final form of V-MXenes override the effect of the O/F ratio on their magnetic properties

Journal of Materials Chemistry C, 12(15), 2024

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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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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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Z. Cao, Y. Xu, P. Lyu, M. Dierks, Á. Morales-García, W. Schrader, P. Nachtigall, and F. Schüth,
Flexibilization of Biorefineries: Tuning Lignin Hydrogenation by Hydrogen Partial Pressure
Wiley, 2020

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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

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M. Opanasenko, M. Shamzhy, Y. Wang, W. Yan, P. Nachtigall, and J. Čejka,
Synthesis and Post-Synthesis Transformation of Germanosilicate Zeolites
Wiley, 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
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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M. Opanasenko, M. Shamzhy, Y. Wang, W. Yan, P. Nachtigall, and J. Čejka,
Synthesis and Post-Synthesis Transformation of Germanosilicate Zeolites
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. 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

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P. Lyu, and P. Nachtigall,
Systematic computational investigation of an Ni3Fe catalyst for the OER
Elsevier BV, 2020

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P. Lyu, and P. Nachtigall,
Systematic computational investigation of an Ni3Fe catalyst for the OER

Catalysis Today, 345, 2020

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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

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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

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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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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

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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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R. Kulkarni, Y. Noda, D. K. Barange, Y. S. Kochergin, P. Lyu, B. Balcarova, P. Nachtigall, and M. J. Bojdys,
Real-time optical and electronic sensing with a pbeta-amino enone linked, triazine-containing 2D covalent organic framework

Nature Communications, 10(1), 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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M. Ertl, Z. Ma, T. Thersleff, P. Lyu, S. Huettner, P. Nachtigall, J. Breu, and A. Slabon,
Mössbauerite as Iron-Only Layered Oxyhydroxide Catalyst for WO3 Photoanodes

Inorganic Chemistry, 58(15), 2019

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M. Ertl, Z. Ma, T. Thersleff, P. Lyu, S. Huettner, P. Nachtigall, J. Breu, and A. Slabon,
Mössbauerite as Iron-Only Layered Oxyhydroxide Catalyst for WO3 Photoanodes

Inorganic Chemistry, 2019

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Nature Communications, 10(1), 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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M. I. H. Mohideen C. Lei J. Tuček O. Malina F. Brivio V. Kasneryk Z. Huang M. Mazur et al.
Magneto-structural correlations of novel kagomé-type metal organic frameworks

Journal of Materials Chemistry C, 7(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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D. Schwarz A. Acharjya A. Ichangi Y. S. Kochergin P. Lyu M. V. Opanasenko J. Tarábek J. V. Chocholoušová et al.
Tuning the Porosity and Photocatalytic Performance of Triazine-Based Graphdiyne Polymers through Polymorphism

ChemSusChem, 12(1), 2018

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C. J. Heard, J. Čejka, M. Opanasenko, P. Nachtigall, G. Centi, and S. Perathoner,
2D Oxide Nanomaterials to Address the Energy Transition and Catalysis

Advanced Materials, 31(3), 2018

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C. J. Heard, J. Čejka, M. Opanasenko, P. Nachtigall, G. Centi, and S. Perathoner,
2D Oxide Nanomaterials to Address the Energy Transition and Catalysis

Advanced Materials, 31(3), 2018

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C. J. Heard, J. Cejka, M. Opanasenko, P. Nachtigall, G. Centi, and S. Perathoner,
2D Oxide Nanomaterials to Address the Energy Transition and Catalysis

Advanced Materials, 31(3), 2018

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Dr. D. Schwarz A. Acharja A. Ichangi P. Lyu Dr. M. V. Opanasenko F. R. Goßler T. A. F. König P. D. J. Čejka et al.
Fluorescent Sulphur- and Nitrogen-Containing Porous Polymers with Tuneable Donor-Acceptor Domains for Light-Driven Hydrogen Evolution

Chemistry - A European Journal, 24(46), 2018

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J. Liu, Y. Yang, P. Lyu, P. Nachtigall, and Y. Xu,
Few-Layer Silicene Nanosheets with Superior Lithium-Storage Properties

Advanced Materials, 30(26), 2018

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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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J. Liu, P. Lyu, Y. Zhang, P. Nachtigall, and Y. Xu,
New Layered Triazine Framework/Exfoliated 2D Polymer with Superior Sodium-Storage Properties

Advanced Materials, 30(11), 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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M. Mazur A. Arévalo-López P. S. Wheatley G. P. M. Bignami S. E. Ashbrook Á. Morales-García P. Nachtigall J. P. Attfield et al.
Pressure-induced chemistry for the 2D to 3D transformation of zeolites

Journal of Materials Chemistry A, 6(13), 2018

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J. Čejka, P. Nachtigall, and G. Centi,
New catalytic materials for energy and chemistry in transition

Chemical Society Reviews, 47(22), 2018

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Á. Morales-García, J. He, P. Lyu, and P. Nachtigall,
Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches

Biomass Conversion and Biorefinery, 7(3), 2017

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D. Schwarz Y. S. Kochergin A. Acharjya A. Ichangi M. V. Opanasenko J. čejka U. Lappan P. Arki et al.
Tailored Band Gaps in Sulfur- and Nitrogen-Containing Porous Donor-Acceptor Polymers

Chemistry - A European Journal, 23(53), 2017

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D. Schwarz Y. Noda J. Klouda K. Schwarzová-Pecková J. Tarábek J. Rybáček J. Janoušek F. Simon et al.
Twinned Growth of Metal-Free, Triazine-Based Photocatalyst Films as Mixed-Dimensional (2D/3D) van der Waals Heterostructures

Advanced Materials, 29(40), 2017

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D. S. Firth S. A. Morris P. S. Wheatley S. E. Russell A. M. Z. Slawin D. M. Dawson A. Mayoral M. Opanasenko et al.
Assembly–Disassembly–Organization–Reassembly Synthesis of Zeolites Based on cfi -Type Layers

Chemistry of Materials, 29(13), 2017

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D. S. Firth S. A. Morris P. S. Wheatley S. E. Russell A. M. Z. Slawin D. M. Dawson A. Mayoral M. Opanasenko et al.
Assembly\textendashDisassembly\textendashOrganization\textendashReassembly Synthesis of Zeolites Based on cfi-Type Layers

Chemistry of Materials, 29(13), 2017

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J. Engelhardt, P. Lyu, P. Nachtigall, F. Schüth, and á. M. García,
The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study

ChemCatChem, 9(11), 2017

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J. Engelhardt, P. Lyu, P. Nachtigall, F. Schüth, and Á. M. García,
The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study

ChemCatChem, 9(11), 2017

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J. He, X. Li, P. Lyu, and P. Nachtigall,
Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

Nanoscale, 9(6), 2017

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P. Lyu, J. He, and P. Nachtigall,
Theoretical investigation of CO catalytic oxidation by a Fe–PtSe 2 monolayer

RSC Advances, 7(32), 2017

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J. He, X. Li, P. Lyu, and P. Nachtigall,
Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

Nanoscale, 9(6), 2017

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J. He, P. Lyu, L. Z. Sun, A. M. García, and P. Nachtigall,
High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes

J. Mater. Chem. C, 4, 2016

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J. He, P. Lyu, L. Z. Sun, Á. M. García, and P. Nachtigall,
High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes

Journal of Materials Chemistry C, 4(27), 2016

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J. He, S. Ma, P. Lyu, and P. Nachtigall,
Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers

Journal of Materials Chemistry C, 4(13), 2016

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S. A. Morris P. S. Wheatley M. Položij P. Nachtigall P. Eliášová J. Čejka T. C. Lucas J. A. Hriljac et al.
Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P

Dalton Transactions, 45(36), 2016

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J. He, P. Lyu, and P. Nachtigall,
New two-dimensional Mn-based MXenes with room-temperature ferromagnetism and half-metallicity

Journal of Materials Chemistry C, 4(47), 2016

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M. Mazur P. S. Wheatley M. Navarro W. J. Roth M. Polozij A. Mayoral P. Eliášová P. Nachtigall et al.
Synthesis of `unfeasible' zeolites

Nature Chemistry, 8(1), 2015

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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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