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。Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks
Wojciech Skomorowski et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Multi-reference protocol for (auto)ionization spectra: Application to molecules
Gilbert Grell et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Ultrafast Spectroscopy: State of the Art and Open Challenges
Margherita Maiuri et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Observation of the molecular response to light upon photoexcitation
Haiwang Yong et al.
NATURE COMMUNICATIONS (2020)
Fano-ADC(2,2) method for electronic decay rates
P. Kolorenc et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
A simple molecular orbital picture of RIXS distilled from many-body damped response theory
Kaushik D. Nanda et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Dyson-orbital concepts for description of electrons in molecules
J. Ortiz
JOURNAL OF CHEMICAL PHYSICS (2020)
From orbitals to observables and back
Anna I. Krylov
JOURNAL OF CHEMICAL PHYSICS (2020)
Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra
Kaushik D. Nanda et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy
Marta L. Vidal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (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)
Table-Top X-ray Spectroscopy of Benzene Radical Cation
Michael Epshtein et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Observation of the fastest chemical processes in the radiolysis of water
Z-H Loh et al.
SCIENCE (2020)
Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states (vol 22, pg 2693, 2020)
Marta L. Vidal et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Core-valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies
Rasmus Faber et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
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)
Real-time observation of X-ray-induced intramolecular and interatomic electronic decay in CH2I2
Hironobu Fukuzawa et al.
NATURE COMMUNICATIONS (2019)
Equation of motion coupled-cluster for core excitation spectra: Two complementary approaches
Young Choon Park et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy
Tetsuo Katayama et al.
NATURE COMMUNICATIONS (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)
Multireference quantum chemistry protocol for simulating autoionization spectra: Test of ionization continuum models for the neon atom
Gilbert Grell et al.
PHYSICAL REVIEW A (2019)
Explicitly-correlated double ionization potentials and double electron attachment equation-of-motion coupled cluster methods
Denis Bokhan et al.
CHEMICAL PHYSICS LETTERS (2018)
The ultrafast X-ray spectroscopic revolution in chemical dynamics
Peter M. Kraus et al.
NATURE REVIEWS CHEMISTRY (2018)
Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
Andrew R. Attar et al.
SCIENCE (2017)
Charge migration and charge transfer in molecular systems
Hans Jakob Worner et al.
STRUCTURAL DYNAMICS-US (2017)
Auger decay rates of core hole states using equation of motion coupled cluster method
Aryya Ghosh et al.
CHEMICAL PHYSICS (2017)
Electron transfer mediated decay in NeXe triggered by K-LL Auger decay of Ne
Vasili Stumpf et al.
CHEMICAL PHYSICS (2017)
Real-Time Probing of Electron Dynamics Using Attosecond Time-Resolved Spectroscopy
Krupa Ramasesha et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework (vol 143, 181103, 2015)
Sonia Coriani et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation
Alec F. White 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)
Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?
Samer Gozem et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity
Yajiang Hao et al.
STRUCTURAL DYNAMICS-US (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
Dmitry Zuev et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can't: Some Results for Interstate Properties in Model Singlet Fission Systems
Spiridoula Matsika et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach
Thomas-C. Jagau et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Ultrafast X-ray Auger probing of photoexcited molecular dynamics
B. K. McFarland et al.
NATURE COMMUNICATIONS (2014)
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
Evgeny Epifanovsky et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Fission of Entangled Spins: An Electronic Structure Perspective
Xintian Feng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Q-Chem: an engine for innovation
Anna I. Krylov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)
The RATIP program for relativistic calculations of atomic transition, ionization and recombination properties
S. Fritzsche
COMPUTER PHYSICS COMMUNICATIONS (2012)
Auger spectrum of a water molecule after single and double core ionization
L. Inhester et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition
Petr Carsky et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Coupled-cluster theory and its equation-of-motion extensions
Rodney J. Bartlett
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Excited state coupled cluster methods
Kristian Sneskov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references
Tomasz Kus et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Single center method: A computational tool for ionization and electronic excitation studies of molecules
Ph V. Demekhin et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
K-shell Auger lifetime variation in doubly ionized Ne and first row hydrides
Premysl Kolorenc et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Multireference coupled-cluster theory: The easy way
Monika Musial et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
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)
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples
C. Melania Oana et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Soft X-ray-driven femtosecond molecular dynamics
Etienne Gagnon et al.
SCIENCE (2007)
Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine
Hanneli R. Hudock et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Some simple results following from Lowdin's partitioning technique
Arteum D. Bochevarov et al.
JOURNAL OF MATHEMATICAL CHEMISTRY (2007)
Selective probing of the electronic structure of free clusters using resonant core-level spectroscopy
M Tchaplyguine et al.
CHEMICAL PHYSICS (2003)
To Multireference or not to Multireference: That is the Question?
Rodney J. Bartlett
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2002)
Potential for biomolecular imaging with femtosecond X-ray pulses
R Neutze et al.
NATURE (2000)
分享论文
