An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
出版年份 2021 全文链接
标题
An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
作者
关键词
-
出版物
Structural Dynamics-US
Volume 8, Issue 2, Pages 024101
出版商
AIP Publishing
发表日期
2021-03-12
DOI
10.1063/4.0000070
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。- Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods
- (2021) Daniil A. Fedotov et al. Journal of Chemical Theory and Computation
- 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
- (2020) Diptarka Hait et al. Journal of Chemical Theory and Computation
- 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
- (2020) Diptarka Hait et al. Journal of Physical Chemistry Letters
- eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
- (2020) Sarai D. Folkestad et al. JOURNAL OF CHEMICAL PHYSICS
- PSIXAS : A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method
- (2020) Christopher Ehlert et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- EOM-CC methods with approximate triple excitations applied to core excitation and ionisation energies
- (2020) Devin A. Matthews MOLECULAR PHYSICS
- On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy
- (2020) Ronit Sarangi et al. MOLECULAR PHYSICS
- Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction
- (2020) Yusong Liu et al. Physical Review X
- Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
- (2020) Diptarka Hait et al. JOURNAL OF CHEMICAL PHYSICS
- From orbitals to observables and back
- (2020) Anna I. Krylov JOURNAL OF CHEMICAL PHYSICS
- Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy
- (2020) Marta L. Vidal et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra
- (2020) Marta L. Vidal et al. Journal of Physical Chemistry Letters
- Advances in Ultrafast Gas-Phase X-ray Scattering
- (2020) Brian Stankus et al. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
- Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic calculations
- (2020) Torsha Moitra et al. JOURNAL OF CHEMICAL PHYSICS
- New and Efficient Implementation of CC3
- (2020) Alexander C. Paul et al. Journal of Chemical Theory and Computation
- Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory
- (2019) Ruojing Peng et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches
- (2019) Georg S. Michelitsch et al. JOURNAL OF CHEMICAL PHYSICS
- New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
- (2019) Marta L. Vidal et al. Journal of Chemical Theory and Computation
- Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
- (2019) Mickael G. Delcey et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers
- (2019) Philippe Wernet PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples
- (2019) Bruno Nunes Cabral Tenorio et al. JOURNAL OF CHEMICAL PHYSICS
- Ultrafast X-ray scattering reveals vibrational coherence following Rydberg excitation
- (2019) Brian Stankus et al. Nature Chemistry
- Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations
- (2019) Shota Tsuru et al. JOURNAL OF CHEMICAL PHYSICS
- Ultrafast photoelectron spectroscopy of aqueous solutions
- (2019) Toshinori Suzuki JOURNAL OF CHEMICAL PHYSICS
- Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
- (2019) Federica Frati et al. JOURNAL OF CHEMICAL PHYSICS
- A deep UV trigger for ground-state ring-opening dynamics of 1,3-cyclohexadiene
- (2019) Jennifer M. Ruddock et al. Science Advances
- The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI
- (2019) Issaka Seidu et al. JOURNAL OF CHEMICAL PHYSICS
- Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges
- (2019) Rasmus Faber et al. JOURNAL OF CHEMICAL PHYSICS
- Transient X-ray Absorption Spectral Fingerprints of the S1 Dark State in Uracil
- (2019) Weijie Hua et al. Journal of Physical Chemistry Letters
- Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy
- (2019) Tetsuo Katayama et al. Nature Communications
- 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
- (2019) Joonho Lee et al. JOURNAL OF CHEMICAL PHYSICS
- Dynamics at Conical Intersections
- (2018) Michael S. Schuurman et al. Annual Review of Physical Chemistry
- Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
- (2018) Patrick Norman et al. CHEMICAL REVIEWS
- Attosecond science
- (2018) D. M. Villeneuve CONTEMPORARY PHYSICS
- A theoretical and experimental benchmark study of core-excited states in nitrogen
- (2018) Rolf H. Myhre et al. JOURNAL OF CHEMICAL PHYSICS
- Simple Models for Difficult Electronic Excitations
- (2018) Giuseppe M. J. Barca et al. Journal of Chemical Theory and Computation
- Benchmarking Excited-State Calculations Using Exciton Properties
- (2018) Stefanie A. Mewes et al. Journal of Chemical Theory and Computation
- Roadmap of ultrafast x-ray atomic and molecular physics
- (2018) Linda Young et al. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
- Ultrafast X-Ray Spectroscopy of Conical Intersections
- (2018) Simon P. Neville et al. PHYSICAL REVIEW LETTERS
- A general approach for the calculation and characterization of x-ray absorption spectra
- (2018) Simon P. Neville et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene
- (2018) Christopher Ehlert et al. JOURNAL OF CHEMICAL PHYSICS
- UV-Driven Harmonic Generation for Time-Resolved Photoelectron Spectroscopy of Polyatomic Molecules
- (2018) Shunsuke Adachi et al. Applied Sciences-Basel
- Ultrafast Intersystem Crossing in Acetylacetone via Femtosecond X-ray Transient Absorption at the Carbon K-Edge
- (2017) Aditi Bhattacherjee et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
- (2017) Andrew R. Attar et al. SCIENCE
- Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source
- (2017) Yoann Pertot et al. SCIENCE
- Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
- (2017) T. J. A. Wolf et al. Nature Communications
- Real-Time Probing of Electron Dynamics Using Attosecond Time-Resolved Spectroscopy
- (2016) Krupa Ramasesha et al. Annual Review of Physical Chemistry
- Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics
- (2016) Simon P. Neville et al. FARADAY DISCUSSIONS
- Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics
- (2016) Simon P. Neville et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective
- (2016) Sonia Coriani et al. JOURNAL OF CHEMICAL PHYSICS
- Redesign of the DFT/MRCI Hamiltonian
- (2016) Igor Lyskov et al. JOURNAL OF CHEMICAL PHYSICS
- Advances in attosecond science
- (2016) Francesca Calegari et al. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
- Diffractive Imaging of Coherent Nuclear Motion in Isolated Molecules
- (2016) Jie Yang et al. PHYSICAL REVIEW LETTERS
- Self-Referenced Coherent Diffraction X-Ray Movie of Ångstrom- and Femtosecond-Scale Atomic Motion
- (2016) J. M. Glownia et al. PHYSICAL REVIEW LETTERS
- Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics
- (2016) Simon P. Neville et al. FARADAY DISCUSSIONS
- Time-resolved X-ray spectroscopies of chemical systems: New perspectives
- (2016) Majed Chergui Structural Dynamics
- Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
- (2015) Sonia Coriani et al. JOURNAL OF CHEMICAL PHYSICS
- Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy
- (2015) Bo Peng et al. Journal of Chemical Theory and Computation
- New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
- (2014) Felix Plasser et al. JOURNAL OF CHEMICAL PHYSICS
- New tools for the systematic analysis and visualization of electronic excitations. II. Applications
- (2014) Felix Plasser et al. JOURNAL OF CHEMICAL PHYSICS
- Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
- (2014) Felix Plasser et al. Journal of Chemical Theory and Computation
- 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
- (2014) Jan Wenzel et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures
- (2014) Stefanie A. Bäppler et al. PHYSICAL REVIEW A
- Recent advances on ultrafast X-ray spectroscopy in the chemical sciences
- (2014) L. X. Chen et al. Chemical Science
- The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
- (2014) Andreas Dreuw et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- TD-DFT benchmarks: A review
- (2013) Adèle D. Laurent et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory
- (2013) Thomas Fransson et al. JOURNAL OF CHEMICAL PHYSICS
- Excitation of lowest electronic states of thymine by slow electrons
- (2013) I. V. Chernyshova et al. OPTICS AND SPECTROSCOPY
- Excitation of lowest electronic states of the uracil molecule by slow electrons
- (2012) I. V. Chernyshova et al. OPTICS AND SPECTROSCOPY
- Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
- (2012) Sonia Coriani et al. PHYSICAL REVIEW A
- Coupled-cluster theory and its equation-of-motion extensions
- (2011) Rodney J. Bartlett Wiley Interdisciplinary Reviews-Computational Molecular Science
- Excited state coupled cluster methods
- (2011) Kristian Sneskov et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice
- (2010) M. Leetmaa et al. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
- Tautomerism in Cytosine and Uracil: A Theoretical and Experimental X-ray Absorption and Resonant Auger Study
- (2010) Vitaliy Feyer et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Time-dependent density functional theory calculations of the spectroscopy of core electrons
- (2010) Nicholas A. Besley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
- (2008) Anna I. Krylov Annual Review of Physical Chemistry
- The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase
- (2008) G. Vall-llosera et al. JOURNAL OF CHEMICAL PHYSICS
- The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
- (2008) Per Åke Malmqvist et al. JOURNAL OF CHEMICAL PHYSICS
- Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†
- (2008) Andrew T. B. Gilbert et al. JOURNAL OF PHYSICAL CHEMISTRY A
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started