Cargando…

GIPAW Pseudopotentials of d Elements for Solid-State NMR

Computational methods are increasingly used to support interpreting, assigning and predicting the solid-state nuclear resonance magnetic spectra of materials. Currently, density functional theory is seen to achieve a good balance between efficiency and accuracy in solid-state chemistry. To be specif...

Descripción completa

Detalles Bibliográficos
Autores principales:	Tantardini, Christian, Kvashnin, Alexander G., Ceresoli, Davide
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9101793/ https://www.ncbi.nlm.nih.gov/pubmed/35591680 http://dx.doi.org/10.3390/ma15093347

Ejemplares similares

Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids
por: Borlido, Pedro, et al.
Publicado: (2020)

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
por: Rivero, Pablo, et al.
Publicado: (2015)

Planewaves, pseudopotentials and the LAPW method
por: Singh, David J
Publicado: (1994)

In Situ Pseudopotentials for Electronic Structure Theory
por: Björnson, Kristofer, et al.
Publicado: (2021)

Model pseudopotential for the interaction of electrons with negative ions
por: Rudavskii, Yu K, et al.
Publicado: (2002)

Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons
por: Paudel, Raj Kumar, et al.
Publicado: (2023)

Anomalously high value of Coulomb pseudopotential for the H(5)S(2) superconductor
por: Kostrzewa, Małgorzata, et al.
Publicado: (2018)

Alpha-$^{6}$He scattering and the quest for microscopic guidance for orthogonalizing pseudopotentials
por: Canton, L, et al.
Publicado: (2015)

Nonlocal pseudopotential energy density functional for orbital-free density functional theory
por: Xu, Qiang, et al.
Publicado: (2022)

The Volumetric Source Function: Looking Inside van der Waals Interactions
por: Tantardini, Christian, et al.
Publicado: (2020)

Real-Space Pseudopotential Method for the Calculation of 1s Core-Level Binding Energies
por: Xu, Qiang, et al.
Publicado: (2022)

A coding measure scheme employing electron-ion interaction pseudopotential (EIIP)
por: Nair, Achuthsankar S, et al.
Publicado: (2006)

Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections
por: Li, Wan-Lu, et al.
Publicado: (2023)

Thermochemical electronegativities of the elements
por: Tantardini, Christian, et al.
Publicado: (2021)

5D solid-state NMR spectroscopy for facilitated resonance assignment
por: Klein, Alexander, et al.
Publicado: (2023)

Author Correction: Thermochemical electronegativities of the elements
por: Tantardini, Christian, et al.
Publicado: (2021)

Author Correction: Thermochemical electronegativities of the elements
por: Tantardini, Christian, et al.
Publicado: (2021)

Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials
por: Hill, Adam N., et al.
Publicado: (2022)

Electronic Properties of Functionalized Diamanes for Field-Emission Displays
por: Tantardini, Christian, et al.
Publicado: (2023)

RNA structure determination by solid-state NMR spectroscopy
por: Marchanka, Alexander, et al.
Publicado: (2015)

Multidimensional solid-state NMR and polymers
por: Schmidt-Rohr, Klaus, et al.
Publicado: (1994)

Multivariate Curve Resolution for 2D Solid-State NMR spectra
por: Bruno, Francesco, et al.
Publicado: (2020)

Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory
por: Roller, Deena, et al.
Publicado: (2023)

Mushroom and cereal β-D-glucan solid state NMR and FTIR datasets
por: Kremmyda, Alexandra, et al.
Publicado: (2021)

T(2)* weighted Deconvolution of NMR Spectra: Application to 2D Homonuclear MAS Solid-State NMR of Membrane Proteins
por: V. S., Manu, et al.
Publicado: (2019)

Targeted DNP for biomolecular solid-state NMR
por: Gauto, Diego, et al.
Publicado: (2021)

Structure of a Protein–RNA Complex by Solid‐State NMR Spectroscopy
por: Ahmed, Mumdooh, et al.
Publicado: (2020)

High-Resolution 3D Structure Determination of Kaliotoxin by Solid-State NMR Spectroscopy
por: Korukottu, Jegannath, et al.
Publicado: (2008)

(1)H NMR spectra dataset and solid-state NMR data of cowpea (Vigna unguiculata)
por: Alves Filho, Elenilson G., et al.
Publicado: (2017)

The Surface of Nanoparticle Silicon as Studied by Solid-State NMR
por: Faulkner, Rebecca A., et al.
Publicado: (2012)

Molecular architecture of softwood revealed by solid-state NMR
por: Terrett, Oliver M., et al.
Publicado: (2019)

A Solid-State NMR Investigation of MQ Silicone Copolymers
por: Vasil’ev, Sergey G., et al.
Publicado: (2013)

New applications of solid-state NMR in structural biology
por: van der Wel, Patrick C.A.
Publicado: (2018)

Predicting hot spots in protein interfaces based on protrusion index, pseudo hydrophobicity and electron-ion interaction pseudopotential features
por: Xia, Junfeng, et al.
Publicado: (2016)

Biomolecular solid-state NMR spectroscopy at 1200 MHz: the gain in resolution
por: Callon, Morgane, et al.
Publicado: (2021)

Quadrupolar Isotope-Correlation Spectroscopy in Solid-State NMR
por: Wolf, Tamar, et al.
Publicado: (2022)

Recent advances in solid-state NMR of zeolite catalysts
por: Wang, Weiyu, et al.
Publicado: (2022)

Editorial: Biomolecular solid-state NMR: Methods and applications
por: Goldbourt, Amir, et al.
Publicado: (2022)

In-cell Solid-State NMR Studies of Antimicrobial Peptides
por: Separovic, Frances, et al.
Publicado: (2020)

Nucleic acid–protein interfaces studied by MAS solid-state NMR spectroscopy
por: Aguion, Philipp Innig, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_lmdlen8ta3j8agmemsh1fa8tvd