Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods
The emergence of state-of-the-art X-ray light sources has paved the way for novel
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
XABOOM: An X-ray absorption benchmark of organic molecules based on carbon, nitrogen, and oxygen 1s→ π* transitions
The performance of several standard and popular approaches for calculating X-ray
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …
Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory
X-ray absorption (XA) spectroscopy is an essential experimental tool to investigate the local
structure of liquid water. Interpretation of the experiment poses a significant challenge and …
structure of liquid water. Interpretation of the experiment poses a significant challenge and …
New and efficient implementation of CC3
We present a new and efficient implementation of the closed shell coupled cluster singles
and doubles with perturbative triples method (CC3) in the electronic structure program e T …
and doubles with perturbative triples method (CC3) in the electronic structure program e T …
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach
We investigate the use of orbital-optimized references in conjunction with single-reference
coupled-cluster theory with single and double substitutions (CCSD) for the study of core …
coupled-cluster theory with single and double substitutions (CCSD) for the study of core …
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids
For the computational prediction of core electron binding energies in solids, two distinct
kinds of modeling strategies have been pursued: the Δ-Self-Consistent-Field method based …
kinds of modeling strategies have been pursued: the Δ-Self-Consistent-Field method based …
Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the four-component Dirac–Coulomb (− Gaunt) Hamiltonian
We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
Core binding energy calculations: A scalable approach with the quantum embedding-based equation-of-motion coupled-cluster method
We investigated the use of density matrix embedding theory to facilitate the computation of
core ionization energies (IPs) of large molecules at the equation-of-motion coupled-cluster …
core ionization energies (IPs) of large molecules at the equation-of-motion coupled-cluster …
Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states
This paper explores the utility of the quantum phase estimation (QPE) algorithm in
calculating high-energy excited states characterized by the promotion of electrons …
calculating high-energy excited states characterized by the promotion of electrons …
A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states
A newly parameterized combined density functional theory and multi-reference configuration
interaction (DFT/MRCI) Hamiltonian, termed core-valence separation (CVS)-QE12, is …
interaction (DFT/MRCI) Hamiltonian, termed core-valence separation (CVS)-QE12, is …