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Calculating core‐level excitations and x‐ray absorption spectra of medium‐sized closed‐shell molecules with the algebraic‐diagrammatic construction scheme for the polarization propagator
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The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections
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Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach
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Time-Step Targeting Time-Dependent and Dynamical Density Matrix Renormalization Group Algorithms with ab Initio Hamiltonians
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Modeling L 2,3 -Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
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Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water
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Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals
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Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems
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Simulating X-ray Emission Spectroscopy with Algebraic Diagrammatic Construction Schemes for the Polarization Propagator
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New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
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Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements
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Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations
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Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics
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Solvent Effects in the Ultraviolet and X-ray Absorption Spectra of Pyridazine in Aqueous Solution
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Positional and Conformational Isomerism in Hydroxybenzoic Acid: A Core-Level Study and Comparison with Phenol and Benzoic Acid
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The Multistate Quantum Monte Carlo Algebraic Diagrammatic Construction Method
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Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree–Fock and Kohn–Sham ΔSCF Theory
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MP2-Based Composite Extrapolation Schemes Can Predict Core-Ionization Energies for First-Row Elements with Coupled-Cluster Level Accuracy
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Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra
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Exploiting the Correlation between the 1s, 2s, and 2p Energies for the Prediction of Core-Level Binding Energies of Si, P, S, and Cl species
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Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions
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Highly Accurate and Robust Constraint-Based Orbital-Optimized Core Excitations
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Cluster Perturbation Theory for Core Excited States and Core Ionization Potentials Using Core-Valence Separation
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Overview of Developments in the MRCC Program System
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Solvatochromism Observed in the X-ray Absorption Spectrum of Indole Dissolved in Water
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Theoretical Study of 1s, 2s, and 2p Core Electron Binding Energies of Third-Period Elements Calculated by the ΔSCF Method, Koopmans’ Theorem, and Slater’s Transition State Theory within the Framework of Hartree–Fock and Kohn–Sham Theory
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Validation of Long-Range-Corrected LC2gau Functional for Koopmans’ Prediction of Core and Valence Ionization Energies with Diverse Data
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From Local Atomic Structure to X-ray Spectra: Absorber-Centric Machine-Learning Encoding
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Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory
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X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory
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Understanding the Empirical Shifts Required for Quantitative Computation of X-ray Spectroscopy
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Electronic Structure of Low-Dimensional Carbon π-Systems
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Equation-of-Motion Coupled-Cluster Theory to Model L‑Edge X‑ray Absorption and Photoelectron Spectra
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Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
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Tuning UV Pump X-ray Probe Spectroscopy on the Nitrogen K Edge Reveals the Radiationless Relaxation of Pyrazine: Ab Initio Simulations Using the Quasiclassical Doorway–Window Approximation
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Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method
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Ultrafast Near-Edge X-ray Absorption Fine Structure Calculations with the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT) for Large Systems
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A Polarization Propagator for Nonlinear X-ray Spectroscopies
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The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays
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Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy
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Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach
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Sulfur Molecules in Space by X-rays: A Computational Study
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NEXAFS Spectra Simulations of Nitrogen-Bearing Heterocycles
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Ultrafast Spectroscopy with an Edge ─Basic Concepts and Tabletop Applications of Femtosecond X-ray Transient Absorption Spectroscopy: A Tutorial Review
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Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
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Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L2,3- edges
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High-resolution X-ray absorption spectroscopy of iron carbonyl complexes
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Requirements of first-principles calculations of X-ray absorption spectra of liquid water
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K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory
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X-Ray absorption spectra of microsolvated metal cations
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On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution
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An experimental and theoretical investigation of XPS and NEXAFS of 5-halouracils
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Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials
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Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy
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Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory
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Panchromatic terthiophenyl-benzodithiophene conjugated porphyrin donor for efficient organic solar cells
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Using core-hole reference states for calculating X-ray photoelectron and emission spectra
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Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements
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Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods
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Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
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Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
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Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
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Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene
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Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator
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Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy
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A theoretical and experimental benchmark study of core-excited states in nitrogen
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Non-equilibrium x-ray spectroscopy using direct quantum dynamics
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Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
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A scaled CIS(D) based method for the calculation of valence and core electron ionization energies
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The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI
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Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges
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Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states
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Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation
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An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
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Quantifying the error of the core–valence separation approximation
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Ab initio methods for L-edge x-ray absorption spectroscopy
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Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
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Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
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Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework
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Quantum Monte Carlo formulation of the second order algebraic diagrammatic construction: Toward a massively parallel correlated excited state method
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Molecular Auger decay rates from complex-variable coupled-cluster theory
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Core–hole delocalization for modeling x-ray spectroscopies: A cautionary tale
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Computing x-ray absorption spectra from linear-response particles atop optimized holes
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A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group
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Solving response expressions in the ADC/ISR framework
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The core ionization energies calculated by delta SCF and Slater’s transition state theory
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GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules
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Dense-sparse quantum Monte Carlo algebraic diagrammatic construction and importance ranking
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TDDFT and the x-ray absorption spectrum of liquid water: Finding the “best” functional
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X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase
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A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states
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Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations
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cQTP25: A new exchange–correlation functional for core-electron ionization energy
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy
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The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems
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Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules
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Machine-learning strategies for the accurate and efficient analysis of x-ray spectroscopy
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Core Binding Energy Calculations: A ScalableApproach with Quantum Embedding basedEOM-CC Method
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