Database of ab initio L-edge X-ray absorption near edge structure

Database of ab initio L-edge X-ray absorption near edge structure

Measurement(s) near-edge X-ray absorption fine structure spectroscopy • L-edge XANES Technology Type(s) X-ray absorption spectroscopy Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.14233055

Bibliographic Details
Main Authors:	Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, John Rehr, John Vinson, Alan Dozier, Joshua J. Kas, Kristin A. Persson, Shyue Ping Ong
Format:	Article
Language:	English
Published:	Nature Portfolio 2021-06-01
Series:	Scientific Data
Online Access:	https://doi.org/10.1038/s41597-021-00936-5

Similar Items

Random Forest Models for Accurate Identification of Coordination Environments from X-Ray Absorption Near-Edge Structure
by: Chen Zheng, et al.
Published: (2020-05-01)

An ab initio study of small gas molecule adsorption on the edge of N-doped sawtooth penta-graphene nanoribbons
by: Thanh Tien Nguyen, et al.
Published: (2021-05-01)

A framework for quantifying uncertainty in DFT energy corrections
by: Amanda Wang, et al.
Published: (2021-07-01)

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge
by: Dick Hartmann Douma, et al.
Published: (2022-09-01)

Ab Initio Properties of Hybrid Cove-Edged Graphene Nanoribbons as Metallic Electrodes for Peptide Sequencing via Transverse Tunneling Current
by: Giuseppe Zollo, et al.
Published: (2022-07-01)

An <it>ab initio </it>and AIM investigation into the hydration of 2-thioxanthine
by: Fossey John S, et al.
Published: (2010-03-01)

Quantum-chemical calculations of electronic spectra absorption: ab initio or semiempirical methods?
by: Volodymyr Ivanov, et al.
Published: (2021-03-01)

Ab Initio Simulation of Attosecond Transient Absorption Spectroscopy in Two-Dimensional Materials
by: Shunsuke A. Sato, et al.
Published: (2018-09-01)

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning
by: Bharat Medasani, et al.
Published: (2016-12-01)

Red shift of the SF6 vibration spectrum induced by the electron absorption: An ab initio study
by: Bin Tang, et al.
Published: (2018-01-01)

The theory of the absorption edge in semiconductors
by: Loudon, R
Published: (1959)

Absorption edge of SnSe /
by: Lukes, F.

Ab-initio study of cathode materials for lithium batteries
by: Reed, John Stuart, 1968-
Published: (2006)

Ab initio theory of polarons
by: Sio, WH
Published: (2019)

A flexible and scalable scheme for mixing computed formation energies from different levels of theory
by: Ryan S. Kingsbury, et al.
Published: (2022-09-01)

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations
by: Liu, Miao, et al.
Published: (2015)

Ab initio study of electron-phonon interaction in phosphorene
by: Liao, Bolin, et al.
Published: (2015)

A representation-independent electronic charge density database for crystalline materials
by: Jimmy-Xuan Shen, et al.
Published: (2022-10-01)

COLLISIONLESS ABSORPTION IN SHARP-EDGED PLASMAS
by: Gibbon, P, et al.
Published: (1992)

Ab initio calculations on uracil-water
by: van Mourik, T, et al.
Published: (1999)

Ab initio modelling of magnetoelectric materials
by: Tillack, N
Published: (2016)

AB initio valence calculations in chemistry /
by: 211545 Cook, David B.
Published: (1974)

AB initio molecular orbital theory/
by: Hehre, Warren J.
Published: (1986)

Ab initio determination of molecular properties /
by: 252247 Hinchliffe, Alan
Published: (1987)

What is ab initio in nuclear theory?
by: A. Ekström, et al.
Published: (2023-02-01)

Ab initio Vibration-Rotation Spectroscopy
by: Walter Thiel
Published: (2004-05-01)

Phonocatalysis. An ab initio simulation experiment
by: Kwangnam Kim, et al.
Published: (2016-06-01)

Polydopamine and eumelanin molecular structures investigated with ab initio calculations
by: Chen, Chun-Teh, et al.
Published: (2017)

A formulação ab-initio da segunda lei da termodinâmica The ab-initio formulation of the second law of thermodynamics
by: J. P. Braga
Published: (1998-07-01)

High-Temperature Thermodynamics of Uranium from Ab Initio Modeling
by: Per Söderlind, et al.
Published: (2023-02-01)

Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion
by: Liqun Cao, et al.
Published: (2021-05-01)

Extended X-Ray Absorption Fine Structure of ZrW2O8: Theory vs. Experiment
by: Fernando D. Vila, et al.
Published: (2018-08-01)

Ab initio calculation of real solids via neural network ansatz
by: Xiang Li, et al.
Published: (2022-12-01)

A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
by: Matthew J. McDermott, et al.
Published: (2021-05-01)

SPARC: Simulation Package for Ab-initio Real-space Calculations
by: Qimen Xu, et al.
Published: (2021-07-01)

Practical methods in ab initio lattice dynamics
by: Ackland, G, et al.
Published: (1997)

Diatomic molecules : results of ab initio calculations
by: 202570 Mulliken, Robert Sanderson
Published: (1977)

Diatomic molecules : results of ab initio calculations/
by: 202570 Mulliken, Robert Sanderson, et al.
Published: (1977)

Ab initio calculations of antimony sulphide nanowire
by: Radzwan, Afiq, et al.
Published: (2019)

Ab initio experimental violation of Bell inequalities
by: Davide Poderini, et al.
Published: (2022-02-01)