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。Simulating X-ray absorption spectra with complete active space self-consistent field linear response methods
Benjamin Helmich-Paris
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)
Modeling Auger Processes with Nonadiabatic Molecular Dynamics
Guoqing Zhou et al.
NANO LETTERS (2021)
XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions
Thomas Fransson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation
Vinicius Vaz da Cruz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Theoretical X-ray spectroscopy of transition metal compounds
Sergey I. Bokarev et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Electronic Structure of the Hieber Anion [Fe(Co)3(NO)]- Revisited by X-ray Emission and Absorption Spectroscopy
Lukas Burkhardt et al.
INORGANIC CHEMISTRY (2020)
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory
Diptarka Hait et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules
Adam A. E. Fouda et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
Accurate Absolute and Relative Core-Level Binding Energies from GW
Dorothea Golze et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory
Jo M. Pi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Solvation and speciation of cobalt(II). A theoretical X-ray absorption and RIXS study
Basmah H. Allehyani et al.
CHEMICAL PHYSICS (2020)
Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations
Xuechen Zheng et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy
Ronit Sarangi et al.
MOLECULAR PHYSICS (2020)
Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy
Nicholas A. Besley
ACCOUNTS OF CHEMICAL RESEARCH (2020)
Time-dependent density functional theory study of the X-ray emission spectroscopy of amino acids and proteins
Aleksandra Foerster et al.
CHEMICAL PHYSICS LETTERS (2020)
Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide
Adam E. A. Fouda et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Real-Time Time-Dependent Electronic Structure Theory
Xiaosong Li et al.
CHEMICAL REVIEWS (2020)
Resonant Inelastic X-Ray Scattering Reveals Hidden Local Transitions of the Aqueous OH Radical
L. Kjellsson et al.
PHYSICAL REVIEW LETTERS (2020)
Revealing electronic state-switching at conical intersections in alkyl iodides by ultrafast XUV transient absorption spectroscopy
Kristina F. Chang et al.
NATURE COMMUNICATIONS (2020)
Dyson-orbital concepts for description of electrons in molecules
J. Ortiz
JOURNAL OF CHEMICAL PHYSICS (2020)
Variational Density Functional Calculations of Excited States via Direct Optimization
Gianluca Levi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra
Marta L. Vidal et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Accuracy of XAS theory for unraveling structural changes of adsorbates: CO on Ni(100)
Elias Diesen et al.
AIP ADVANCES (2020)
Ab initio methods for L-edge x-ray absorption spectroscopy
Joseph M. Kasper et al.
CHEMICAL PHYSICS REVIEWS (2020)
Valence-to-core X-ray emission spectroscopy of vanadium oxide and lithiated vanadyl phosphate materials
Evan P. Jahrman et al.
JOURNAL OF MATERIALS CHEMISTRY A (2020)
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states
Katherine J. Oosterbaan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation
Kaushik D. Nanda et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy
T. Northey et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states
Marta L. Vidal et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Photoabsorption, photoionization, and Auger processes at the carbon K edge in CH3I
Ruaridh Forbes et al.
PHYSICAL REVIEW A (2020)
Understanding the effect of thionation on naphthalene diimide using first-principles predictions of near-edge x-ray absorption fine structure spectra
Kira Rundel et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
Marta L. Vidal et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals
Katherine J. Oosterbaan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Recent advances in ultrafast X-ray sources
Robert Schoenlein et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2019)
Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
Torin F. Stetina et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy
Stuart A. Bartlett et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Zinc 1s Valence-to-Core X-ray Emission Spectroscopy of Halozincate Complexes
Coby J. Clarke et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Simulating X-ray Emission Spectroscopy with Algebraic Diagrammatic Construction Schemes for the Polarization Propagator
Thomas Fransson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory
Rasmus Faber et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Delta Self-Consistent-Field Approach
Maximilien A. Ambroise et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Uncertainty quantification in theoretical spectroscopy: The structural sensitivity of X-ray emission spectra
Sangwar Wadtey Oung et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes
Magnus W. D. Hanson-Heine et al.
CHEMICAL PHYSICS LETTERS (2018)
Basis sets for the calculation of core-electron binding energies
Magnus W. D. Hanson-Heine et al.
CHEMICAL PHYSICS LETTERS (2018)
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
Patrick Norman et al.
CHEMICAL REVIEWS (2018)
Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water
Iurii Zhovtobriukh et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water
Adam E. A. Fouda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Assessing GW Approaches for Predicting Core Level Binding Energies
Michiel J. van Setten et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems
Magnus W. D. Hanson-Heine et al.
MOLECULAR PHYSICS (2018)
Probing dynamics in quantum materials with femtosecond X-rays
Michele Buzzi et al.
NATURE REVIEWS MATERIALS (2018)
Accurate computation of X-ray absorption spectra with ionization potential optimized global hybrid functional
Yifan Jin et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
Katherine J. Oosterbaan et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide
Ruaridh Forbes et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Non-equilibrium x-ray spectroscopy using direct quantum dynamics
T. Northey et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Ultrafast X-ray Transient Absorption Spectroscopy of Gas-Phase Photochemical Reactions: A New Universal Probe of Photoinduced Molecular Dynamics
Aditi Bhattacherjee et al.
ACCOUNTS OF CHEMICAL RESEARCH (2018)
Probing the electric field-induced doping mechanism in YBa2Cu3O7 using computed Cu K-edge x-ray absorption spectra
Roberta Poloni et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts
Francisco A. Delesma et al.
CHEMPHYSCHEM (2018)
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
Dimitrios Maganas et al.
INORGANIC CHEMISTRY (2017)
σ-SCF: A direct energy-targeting method to mean-field excited states
Hong-Zhou Ye et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy
Magnus W. D. Hanson-Heine et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol
M. P. Ljungberg et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach
Dirk R. Rehn et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks
Osamu Takahashi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
First -Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers
Gregory M. Su et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
Andrew R. Attar et al.
SCIENCE (2017)
Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies
Adam E. A. Fouda et al.
THEORETICAL CHEMISTRY ACCOUNTS (2017)
Benchmarking density functionals and Gaussian basis sets for calculation of core-electron binding energies in amino acids
Iogann Tolbatov et al.
THEORETICAL CHEMISTRY ACCOUNTS (2017)
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
T. J. A. Wolf et al.
NATURE COMMUNICATIONS (2017)
Vibrational effects in x-ray absorption and resonant inelastic x-ray scattering using a semiclassical scheme
Mathias P. Ljungberg
PHYSICAL REVIEW B (2017)
Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds
D. R. Mortensen et al.
PHYSICAL REVIEW B (2017)
Photoinduced Structural Dynamics of Molecular Systems Mapped by Time-Resolved X-ray Methods
Majed Chergui et al.
CHEMICAL REVIEWS (2017)
X-ray and Electron Spectroscopy of Water
Thomas Fransson et al.
CHEMICAL REVIEWS (2016)
Probing spin-vibronic dynamics using femtosecond X-ray spectroscopy
T. J. Penfold et al.
FARADAY DISCUSSIONS (2016)
Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K emission spectra
Julian A. Rees et al.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2016)
The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes
Ian P. E. Roper et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory
Yifan Jin et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems
Nicholas A. Besley
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Isotope Effects in the Resonant Inelastic Soft X-ray Scattering Maps of Gas-Phase Methanol
A. Benkert et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Multi-electron coincidence spectroscopy: double photoionization from molecular inner-shell orbitals
P. Lablanquie et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2016)
An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues
Ivan Ljubic et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
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
Thomas Fransson et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Requirements of first-principles calculations of X-ray absorption spectra of liquid water
Thomas Fransson et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
GW method and Bethe-Salpeter equation for calculating electronic excitations
Xia Leng et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)
Probing spin-vibronic dynamics using femtosecond X-ray spectroscopy
T. J. Penfold et al.
FARADAY DISCUSSIONS (2016)
Insights into the Geometric and Electronic Structure of Transition Metal Centers from Valence-to-Core X-ray Emission Spectroscopy
Christopher J. Pollock et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Efficient implementation of core-excitation Bethe-Salpeter equation calculations
K. Gilmore et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H2O
S. Carniato et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
The electronic characterization of biphenylene-Experimental and theoretical insights from core and valence level spectroscopy
Johann Luder et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies
Noelia Pueyo Bellafont et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
Sonia Coriani et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory
Yu Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy
Bo Peng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
Patrick J. Lestrange et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Double core hole spectroscopy with synchrotron radiation
F. Penent et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2015)
A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method
Gareth W. Richings et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Probing wavepacket dynamics using ultrafast x-ray spectroscopy
G. Capano et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2015)
Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x- (x=3, 2)
Matthias W. Loeble et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix
Marius Kadek et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Simulation of X-ray absorption spectra with orthogonality constrained density functional theory
Wallace D. Derricotte et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Probing the transition state region in catalytic CO oxidation on Ru
H. Ostrom et al.
SCIENCE (2015)
Ligand-Sensitive But Not Ligand-Diagnostic: Evaluating Cr Valence-to-Core X-ray Emission Spectroscopy as a Probe of Inner-Sphere Coordination
Samantha N. MacMillan et al.
INORGANIC CHEMISTRY (2015)
Recent experimental and theoretical developments in time-resolved X-ray spectroscopies
C. J. Milne et al.
COORDINATION CHEMISTRY REVIEWS (2014)
Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
Rahul V. Pinjari et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Quantum Chemical Calculations of X-ray Emission Spectroscopy
Jack D. Wadey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
Jan Wenzel et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
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
Jan Wenzel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
Core-hole-clock spectroscopies in the tender x-ray domain
Maria Novella Piancastelli et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2014)
Auger-Assisted Electron Transfer from Photoexcited Semiconductor Quantum Dots
Haiming Zhu et al.
NANO LETTERS (2014)
A laboratory-based hard x-ray monochromator for high-resolution x-ray emission spectroscopy and x-ray absorption near edge structure measurements
G. T. Seidler et al.
REVIEW OF SCIENTIFIC INSTRUMENTS (2014)
The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+
G. Capano et al.
CHEMICAL PHYSICS LETTERS (2013)
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
Michael Roemelt et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
Michael Roemelt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Evaluating the Structure of Catalysts Using Core-Level Binding Energies Calculated from First Principles
Quang Thang Trinh et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes
Andrew J. Atkins et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory
Frederico A. Lima et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Single Photon K-2 and K-1K-1 Double Core Ionization in C2H2n (n=1-3), CO, and N2 as a Potential New Tool for Chemical Analysis
M. Nakano et al.
PHYSICAL REVIEW LETTERS (2013)
Real-Time Observation of Surface Bond Breaking with an X-ray Laser
M. Dell'Angela et al.
SCIENCE (2013)
Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water
Nicholas A. Besley
CHEMICAL PHYSICS LETTERS (2012)
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
Stephan Bernadotte et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Nuclear dynamics and spectator effects in resonant inelastic soft x-ray scattering of gas-phase water molecules
Lothar Weinhardt et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
K. Lopata et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Ultrafast Proton Dynamics in Aqueous Amino Acid Solutions Studied by Resonant Inelastic Soft X-ray Scattering
M. Blum et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
Ida Josefsson et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Ab initio Bethe-Salpeter calculations of the x-ray absorption spectra of transition metals at the L-shell edges
J. Vinson et al.
PHYSICAL REVIEW B (2012)
Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems
Stephen T. Skowron et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Theoretical calculations of the excited state potential energy surfaces of nitric oxide
Olga V. Ershova et al.
CHEMICAL PHYSICS LETTERS (2011)
A theoretical study of the near edge X-ray absorption fine structure of amino acids and proteins
Matthew W. Buckley et al.
CHEMICAL PHYSICS LETTERS (2011)
Identification of a Single Light Atom within a Multinuclear Metal Cluster Using Valence-to-Core X-ray Emission Spectroscopy
Mario Ulises Delgado-Jaime et al.
INORGANIC CHEMISTRY (2011)
Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal-Ligand Interactions
Martha A. Beckwith et al.
INORGANIC CHEMISTRY (2011)
Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of the Nature of a Bound Ligand
Christopher J. Pollock et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Resonant inelastic x-ray scattering studies of elementary excitations
Luuk J. P. Ament et al.
REVIEWS OF MODERN PHYSICS (2011)
X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor
Kyle M. Lancaster et al.
SCIENCE (2011)
Substituent effects in chain and ring π-systems studied by core-electron binding energies calculated by density functional theory
Yuji Takahata
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2011)
Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations
Norman Schmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Resonant X-ray emission spectroscopy of liquid water: Novel instrumentation, high resolution, and the map approach
L. Weinhardt et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2010)
Molecular structure in water and solutions studied by photon-in/photon-out soft X-ray spectroscopy
Jinghua Guo et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2010)
K-shell core-electron binding energies for phosphorus- and sulfur-containing molecules calculated by density functional theory
Maximiliano Segala et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2010)
Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
Nicole Lee et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Modelling the spectroscopy and dynamics of plastocyanin
David Robinson et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Time-dependent density functional theory calculations of the spectroscopy of core electrons
Nicholas A. Besley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Semiclassical description of nuclear dynamics in x-ray emission of water
M. P. Ljungberg et al.
PHYSICAL REVIEW B (2010)
Bright, Coherent, Ultrafast Soft X-Ray Harmonics Spanning the Water Window from a Tabletop Light Source
M. -C. Chen et al.
PHYSICAL REVIEW LETTERS (2010)
Self-consistent-field calculations of core excited states
Nicholas A. Besley et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
X-ray Absorption Spectroscopy of VOCl3, CrO2Cl2, and MnO3Cl: An Experimental and Theoretical Study
G. Fronzoni et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
The Interpretation of Sulfur K-Edge XANES Spectra: A Case Study on Thiophenic and Aliphatic Sulfur Compounds
A. Mijovilovich et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
X-ray Emission Spectroscopy To Study Ligand Valence Orbitals in Mn Coordination Complexes
Grigory Smolentsev et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
Nicholas A. Besley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
Ch. Bressler et al.
SCIENCE (2009)
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space
Anna I. Krylov
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
Serena DeBeer George et al.
INORGANICA CHIMICA ACTA (2008)
Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)
Jong-Won Song et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory
Takashi Tsuchimochi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
Amir Karton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
Andrew T. B. Gilbert et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory
Serena DeBeer George et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO(100) surface
R. De Francesco et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra
Guangde Tu et al.
PHYSICAL REVIEW A (2007)
Extension of the core-valence-rydberg B3LYP functional to core-excited-state calculations of third-row atoms
Ayako Nakata et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Time-dependent density functional theory study of the X-ray absorption spectroscopy of acetylene, ethylene, and benzene on Si(100)
Nicholas A. Besley et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Analysis of self-interaction correction for describing core excited states
Yutaka Imamura et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
DFT/TDDFT study of LanthanideIII mono- and bisporphyrin complexes
Meng-Sheng Liao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Theory and calculations of X-ray spectra: XAS, XES, XRS, and NRIXS
J. J. Rehr
RADIATION PHYSICS AND CHEMISTRY (2006)
Polarization propagator for X-ray spectra
Ulf Ekstrom et al.
PHYSICAL REVIEW LETTERS (2006)
X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach
Ulf Ekstrom et al.
PHYSICAL REVIEW A (2006)
Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP
Ayako Nakata et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
X-ray absorption spectra of water from first principles calculations
D Prendergast et al.
PHYSICAL REVIEW LETTERS (2006)
Ab initio calculations of the O1s XPS spectra of ZnO and Zn oxo compounds
K Kotsis et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations:: TiCl4 case study
G Fronzoni et al.
CHEMICAL PHYSICS LETTERS (2005)
Estimation of Hammett sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts
Y Takahata et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Bethe-Salpeter treatment of X-ray absorption including core-hole multiplet effects
EL Shirley
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2005)
X-ray absorption spectroscopy of liquid methanol microjets: Bulk electronic structure and hydrogen bonding network
KR Wilson et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Photoionization cross-sections: a guide to electronic structure
JC Green et al.
COORDINATION CHEMISTRY REVIEWS (2005)
Valence and core photolonization dynamics of acetylene by TD-DFT continuum approach
G Fronzoni et al.
CHEMICAL PHYSICS (2004)
Electronic structures of metal sites in proteins and models: Contributions to function in blue copper proteins
EI Solomon et al.
CHEMICAL REVIEWS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Functional dependence of core-excitation energies
O Takahashi et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The structure of the first coordination shell in liquid water
P Wernet et al.
SCIENCE (2004)
Chemical bonding on surfaces probed by X-ray emission spectroscopy and density functional theory
A Nilsson et al.
SURFACE SCIENCE REPORTS (2004)
DFT calculation of core-electron binding energies
Y Takahata et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2003)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)
Theoretical Auger electron and X-ray emission spectra of CO and H2O by density functional theory calculations
T Otsuka et al.
CHEMICAL PHYSICS LETTERS (2002)
Accurate core electron binding energy calculations using small 6-31G and TZV core hole optimized basis sets
S Carniato et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Scheme to calculate core hole-electron interactions in solids
JA Soininen et al.
PHYSICAL REVIEW B (2001)
Systematic study of selected diagonalization methods for configuration interaction matrices
ML Leininger et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands
O Plashkevych et al.
CHEMICAL PHYSICS (2000)
Core-level electronic spectra in ADC(2) approximation for polarization propagator:: Carbon monoxide and nitrogen molecules
AB Trofimov et al.
JOURNAL OF STRUCTURAL CHEMISTRY (2000)
分享论文
