标题
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 20, Pages 204106
出版商
AIP Publishing
发表日期
2012-11-27
DOI
10.1063/1.4766359
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Probing the Electronic Structure of Substituted Ferrocenes with High-Resolution XANES Spectroscopy
- (2012) Andrew J. Atkins et al. CHEMISTRY-A EUROPEAN JOURNAL
- Spin in density-functional theory
- (2012) Christoph R. Jacob et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory
- (2012) Sonia Coriani et al. Journal of Chemical Theory and Computation
- Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
- (2012) K. Lopata et al. Journal of Chemical Theory and Computation
- ERKALE-A flexible program package for X-ray properties of atoms and molecules
- (2012) Jussi Lehtola et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
- (2012) Sonia Coriani et al. PHYSICAL REVIEW A
- Electronic structure of GaInN semiconductors investigated by x-ray absorption spectroscopy
- (2011) Q. X. Guo et al. APPLIED PHYSICS LETTERS
- Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory
- (2011) P. Chandrasekaran et al. DALTON TRANSACTIONS
- Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions
- (2011) Martha A. Beckwith et al. INORGANIC CHEMISTRY
- Electronic and Molecular Structures of the Members of the Electron Transfer Series [Cr(tbpy)3]n(n= 3+, 2+, 1+, 0): An X-ray Absorption Spectroscopic and Density Functional Theoretical Study
- (2011) Christopher C. Scarborough et al. INORGANIC CHEMISTRY
- Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds
- (2011) Michael Roemelt et al. INORGANIC CHEMISTRY
- Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
- (2011) Wenkel Liang et al. Journal of Chemical Theory and Computation
- S K-edge XAS and DFT Calculations on SAM Dependent Pyruvate Formate-Lyase Activating Enzyme: Nature of Interaction between the Fe4S4Cluster and SAM and its Role in Reactivity
- (2011) Abhishek Dey et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of the Nature of a Bound Ligand
- (2011) Christopher J. Pollock et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Local electronic structure of Cu-doped GaN investigated by XANES and x-ray linear dichrosim
- (2011) R. Schuber et al. PHYSICAL REVIEW B
- X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor
- (2011) K. M. Lancaster et al. SCIENCE
- Structure of the methanol synthesis catalyst determined by in situHERFD XAS and EXAFS
- (2011) Evgeny Kleymenov et al. Catalysis Science & Technology
- EXAFS as Powerful Analytical Tool for the Investigation of Organic-Inorganic Hybrid Materials
- (2010) Silvia Gross et al. ADVANCED FUNCTIONAL MATERIALS
- Advanced X-ray absorption and emission spectroscopy: in situ catalytic studies
- (2010) Jagdeep Singh et al. CHEMICAL SOCIETY REVIEWS
- Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra
- (2010) Serena DeBeer George et al. INORGANIC CHEMISTRY
- S K-Edge X-Ray Absorption Spectroscopy and Density Functional Theory Studies of High and Low Spin {FeNO}7Thiolate Complexes: Exchange Stabilization of Electron Delocalization in {FeNO}7and {FeO2}8
- (2010) Ning Sun et al. INORGANIC CHEMISTRY
- State-selective optimization of local excited electronic states in extended systems
- (2010) Arseny Kovyrshin et al. JOURNAL OF CHEMICAL PHYSICS
- Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations
- (2010) Norman Schmidt et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice
- (2010) M. Leetmaa et al. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
- Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
- (2010) Nicole Lee et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electronic structure of alumina-supported monometallic Pt and bimetallic PtSn catalysts under hydrogen and carbon monoxide environment
- (2010) Jagdeep Singh et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Time-dependent density functional theory calculations of the spectroscopy of core electrons
- (2010) Nicholas A. Besley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- X-Ray absorption in homogeneous catalysis research: the iron-catalyzed Michael addition reaction by XAS, RIXS and multi-dimensional spectroscopy
- (2010) Matthias Bauer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Fe L- and K-edge XAS of Low-Spin Ferric Corrole: Bonding and Reactivity Relative to Low-Spin Ferric Porphyrin
- (2009) Rosalie K. Hocking et al. INORGANIC CHEMISTRY
- Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
- (2009) Nicholas A. Besley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Metamaterials and the Landau–Lifshitz permeability argument: Large permittivity begets high-frequency magnetism
- (2009) Roberto Merlin PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
- (2008) Frank Neese COORDINATION CHEMISTRY REVIEWS
- Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory
- (2008) Takashi Tsuchimochi et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory†
- (2008) Serena DeBeer George et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends
- (2008) John F. Berry et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole?
- (2008) Takashi Yamamoto X-RAY SPECTROMETRY
- Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
- (2007) Serena DeBeer George et al. INORGANICA CHIMICA ACTA
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started