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Electronic structure and luminescence assets in white-light emitting Ca2V2O7, Sr2V2O7 and Ba2V2O7 pyro-vanadates: X-ray absorption spectroscopy investigations

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Chemical applications carried out by local pair natural orbital based coupled-cluster methods

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Insights into the mechanism of electrode degradation and performance enhancing strategies for iron-ion batteries using X-ray absorption spectroscopy

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Valence-to-core X-ray emission spectroscopy of vanadium oxide and lithiated vanadyl phosphate materials

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Operando X-ray spectroscopic observations of modulations of local atomic and electronic structures of color switching smart film

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A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry

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A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu2+-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor

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Phys. Chem. Chem. Phys., 2024, 26, 6277
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The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

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Atomic and electronic aspects of the coloration mechanism of gasochromic Pt/Mo-modified V2O5 smart films: an in situ X-ray spectroscopic study

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Control of crystal size tailors the electrochemical performance of α-V2O5 as a Mg2+ intercalation host

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Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V(IV)/V(III) complexes

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The Journal of Chemical Physics, 2020, 152
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Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2

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Reversible Mg-Ion Insertion in a Metastable One-Dimensional Polymorph of V2O5

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Chem, 2018, 4, 564
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Investigation of the vanadium L23 -edge x-ray absorption spectrum of SrVO3 using configuration interaction calculations: Multiplet, valence, and crystal-field effects

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Phys. Rev. B, 2018, 97
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Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy

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V2O5 nanofibers: Potential contestant for high performance xylene sensor

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A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc

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Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids

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Analysis of X-ray adsorption edges: L2,3 edge of FeCl4−

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The Journal of Chemical Physics, 2017, 147
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Atomically Thin Materials for Next-Generation Rechargeable Batteries

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Critical Literature Review of the Kinetics for the Oxidative Dehydrogenation of Propane over Well-Defined Supported Vanadium Oxide Catalysts

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Traversing Energy Landscapes Away from Equilibrium: Strategies for Accessing and Utilizing Metastable Phase Space

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J. Phys. Chem. C, 2018, 122, 25709
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Many-body and anisotropy effects in x-ray absorption spectra of pristine and defective vanadium pentoxide

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Phys. Rev. B, 2020, 101
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Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective

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An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States

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Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules

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The Journal of Chemical Physics, 2019, 150
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Influence of Steam on a Vanadyl Pyrophosphate Catalyst During Propane Oxidation

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Actinyl Electronic Structure Probed by XAS: The Role of Many-Body Effects

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Understanding the electrochemical reaction mechanism of VS2 nanosheets in lithium-ion cells by multiple in situ and ex situ x-ray spectroscopy

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Spin state, electronic structure and bonding on C-scorpionate [Fe(II)Cl2(tpm)] catalyst: An experimental and computational study

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Effect of Stereochemically Active Electron Lone Pairs on Magnetic Ordering in Trivanadates

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Intercalation-Induced Exfoliation and Thickness-Modulated Electronic Structure of a Layered Ternary Vanadium Oxide

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Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

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The Influence of water and catalyst leach process toward propane oxidation on MoVTeNb catalyst

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Oxygen K-edge X-ray Absorption Spectra

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Dual‐Defect Engineering of LDH‐Based Nanozymes to Enhance Antioxidative Effects in Ischemia Stroke‐Reperfusion Injury

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Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory

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Development of spin‐orbit coupling for stochastic configuration interaction techniques

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Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

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Raman scattering of spin- 12 mixed-dimensionality antiferromagnetic α−Cu2V2O7

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Ambient-Pressure Soft X-ray Absorption Spectroscopy of a Catalyst Surface in Action: Closing the Pressure Gap in the Selective n-Butane Oxidation over Vanadyl Pyrophosphate

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On the Local Atomic Structure for Swift Coloration of Chromogenic Thin Film

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Theoretical Investigation of the Electronic Properties of Three Vanadium Phthalocyaninato (Pc) Based Complexes: PcV, PcVO, and PcVI

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A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study

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Ligand‐Field Strength and Symmetry‐Restricted Covalency in CuII Complexes – a Near‐Edge X‐ray Absorption Fine Structure Spectroscopy and Time‐Dependent DFT Study

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A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

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Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex

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Separation of valence states in thin films with mixed V2O5 and V7O16 phases

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Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy

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Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency

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Atomistic Origins of Conductance Switching in an ε-Cu0.9V2O5 Neuromorphic Single Crystal Oscillator

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Hole Extraction by Design in Photocatalytic Architectures Interfacing CdSe Quantum Dots with Topochemically Stabilized Tin Vanadium Oxide

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Femtosecond M2,3-Edge Spectroscopy of Transition-Metal Oxides: Photoinduced Oxidation State Change in α-Fe2O3

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Unveiling nano-scale chemical inhomogeneity in surface oxide films formed on V- and N-containing martensite stainless steel by synchrotron X-ray photoelectron emission spectroscopy/microscopy and microscopic X-ray absorption spectroscopy

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A deep learned nanowire segmentation model using synthetic data augmentation

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Electrochemical 6Li isotope enrichment based on selective insertion in 1D tunnel-structured V2O5

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Directional Charge Transfer Mediated by Mid-Gap States: A Transient Absorption Spectroscopy Study of CdSe Quantum Dot/β-Pb0.33V2O5 Heterostructures

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