Journal Articles by L. Grajciar
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
M. Jin
M. Liu
P. Nachtigall
L. Grajciar
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
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
S. Li
J. He
L. Grajciar
P. Nachtigall
Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling
Royal Society of Chemistry (RSC), 2021
Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling
Royal Society of Chemistry (RSC), 2021
S. Li
J. He
P. Nachtigall
L. Grajciar
F. Brivio
Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity
Royal Society of Chemistry (RSC), 2021
Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity
Royal Society of Chemistry (RSC), 2021
S. Li
J. He
P. Nachtigall
L. Grajciar
F. Brivio
Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity
Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity
Journal of Materials Chemistry C,
9(9),
2021
S. Li
J. He
L. Grajciar
P. Nachtigall
Intrinsic Valley Polarization in 2D Magnetic MXenes: Surface Engineering Induced Spin-valley Coupling
Intrinsic Valley Polarization in 2D Magnetic MXenes: Surface Engineering Induced Spin-valley Coupling
J. Mater. Chem. C,
2021
C. J. Heard
L. Grajciar
F. Uhlík
M. Shamzhy
M. Opanasenko
J. Čejka
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
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
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
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
P. Nachtigall
Zeolite (In)Stability under Aqueous or Steaming Conditions
Zeolite (In)Stability under Aqueous or Steaming Conditions
Advanced Materials,
32(44),
2020
M. Liu
O. Veselý
P. Eliášová
M. Shamzhy
P. Lyu
L. Grajciar
Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
Elsevier BV, 2020
Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
Elsevier BV, 2020
M. Liu
O. Veselý
P. Eliášová
M. Shamzhy
P. Lyu
L. Grajciar
Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
Elsevier BV, 2020
Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
Elsevier BV, 2020
M. Liu
O. Vesely
P. Eliasova
M. Shamzhy
P. Lyu
L. Grajciar
Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
Catalysis Today,
345,
2020
C. J. Heard
L. Grajciar
C. M. Rice
S. M. Pugh
P. Nachtigall
S. E. Ashbrook
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
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
H. V. Thang
J. Vaculík
J. Přech
M. Kubů
J. Čejka
P. Nachtigall
R. Bulánek
L. Grajciar
The Brønsted acidity of three- and two-dimensional zeolites
The Brønsted acidity of three- and two-dimensional zeolites
Microporous and Mesoporous Materials,
282,
2019
S. Li
J. He
P. Nachtigall
L. Grajciar
F. Brivio
Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization
Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization
Physical Chemistry Chemical Physics,
21(46),
2019
C. J. Heard
L. Grajciar
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
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
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
T. V. Ho
P. Nachtigall
L. Grajciar
The Lewis acidity of three- and two-dimensional zeolites: The effect of framework topology
The Lewis acidity of three- and two-dimensional zeolites: The effect of framework topology
Catalysis Today,
304,
2018
L. Grajciar
C. J. Heard
A. A. Bondarenko
M. V. Polynski
J. Meeprasert
E. A. Pidko
P. Nachtigall
Towards operando computational modeling in heterogeneous catalysis
Towards operando computational modeling in heterogeneous catalysis
Chemical Society Reviews,
47(22),
2018
L. Grajciar
PbS Clusters Embedded in Sodalite Zeolite Cavities of Different Compositions: Unraveling the Structural Evolution and Optical Properties Using ab Initio Calculations
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
R. \Lazarski
A. M. Burow
L. Grajciar
M. Sierka
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients
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
L. Grajciar
P. Nachtigall
O. Bludský
M. Rubeš
Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2\mathplus and Fe3\mathplus Sites in MOFs
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