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10 289 (0,176s) •

Result

The interaction of proteins with silica surfaces. Part I: Ab initio modeling

Recently synthesized 2D zeolites with well-defined external surfaces have been representation and the Ace-NMe backbone model with the 2D-UTL and 2D-MWW zeolites has been investigated. The performance of different DC-DFT...

Physical chemistry

  • 2017
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  • Jimp
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  • Link
Result

Electronic and Structural Properties of Thin Iron Oxide Films on CeO2

particles and a 2D FeOx layer. Annealing in an oxygen-rich atmosphere further oxidizes iron up to the Fe3+ state and improves the crystallinity of both the 2D layer and the 3D particles. Our DFT calculations indicate that ...

Fluids and plasma physics (including surface physics)

  • 2024
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  • Jimp
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  • Link
Result

Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT: Evidences for Monolayers and Prospects for vdW Heterostructures

The optical properties of two-dimensional (2D) materials are accurately and applicable on small computational cells only. We provide approximate optical gaps for 2D materials from time dependent density functional theory (TD-DFT...

Condensed matter physics (including formerly solid state physics, supercond.)

  • 2020
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  • Jimp
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  • Link
Result

Computational Investigation of the Lewis Acidity in Three- Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P

enthalpies, calculated with various dispersion-corrected DFT methods, including DFT/CC, DFT-D2, and vdW-DF2, and the CO stretching frequencies obtained with the v(CO)/r(CO) correlation method are compared for corresponding...

CF - Fyzikální chemie a teoretická chemie

  • 2014
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  • Jx
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  • Link
Result

Strain effect on the electronic and optical properties of 2D Tetrahexcarbon: a DFT-based study

A new two-dimensemicondsional (2D) carbon allotrope, namely Tetrahexcarbon (TH of biaxial strains on the electrical and optical aspects of 2D TH-carbon, the electronic and optical properties of 2D TH-carbon are effectively ...

Optics (including laser optics and quantum optics)

  • 2021
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  • Jimp
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Result

Designing flexible 2D transition metal carbides with strain-controllable lithium storage

properties of 2D transition metal carbides (TMCs). Taking the electrode polarization on the surface of 2D TMCs. Under multiaxial loadings, the electrical conductivity, high ionic theoretical capacity offered bare 2D TMCs t...

Condensed matter physics (including formerly solid state physics, supercond.)

  • 2017
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  • Jimp
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  • Link
Result

Light-Induced Ultrafast Enhancement of Magnetic Orders in Monolayer CrX3

-dimensional (2D) van der Waals crystals has opened up a newarena for spintronics. However functionaltheory (DFT) calculations for optical manipulation of magnetism inmonolayered CrX3 (X = Cl, Br, I). By applying the real-timetime-d...

Condensed matter physics (including formerly solid state physics, supercond.)

  • 2023
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  • Jimp
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  • Link
Result

Cooperative preassociation stages of PEO-PPO-PEO triblock copolymers: NMR and theoretical study

Using 1H and 13C 1D and 2D NMR spectra, PFG diffusion measurements and 13C relaxations supported by DFT calculations, the temperature-dependent behavior of (EO)m(PO)n(EO)m block copolymers (m/n = 31/14, 31/72, and 17/1) in D2O below...

CD - Makromolekulární chemie

  • 2010
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  • Jx
Result

Electronic and Optical Properties of III-V Binary 2D Semiconductors: How to Achieve High Precision from Accurate Many-Body Methods

Seven hexagonal 2D materials consisting of elements of the IIIA and VA group (BN, BP, BA, AlN, GaN, GaP, and GaAs) were theoretically studied using first-principles methods. Simultaneous convergence in all principal parameters of the accurat...

Condensed matter physics (including formerly solid state physics, supercond.)

  • 2022
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  • Jimp
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  • Link
Result

Electronic and Optical Properties of III-V Binary 2D Semiconductors: How to Achieve High Precision from Accurate Many-Body Methods

Seven hexagonal 2D materials consisting of elements of the IIIA and VA group (BN, BP, BA, AlN, GaN, GaP, and GaAs) were theoretically studied using first-principles methods. Simultaneous convergence in all principal parameters of the accurat...

Condensed matter physics (including formerly solid state physics, supercond.)

  • 2022
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  • Jimp
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  • Link
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