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Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent …
Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …
correlation functional can predict all chemical properties with chemical accuracy. Here we …
Perspective: Kohn-Sham density functional theory descending a staircase
This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …
electronic structure calculations in chemical physics. This theory is in widespread use for …
Revised M11 exchange-correlation functional for electronic excitation energies and ground-state properties
The ability of Kohn–Sham density functional theory (KS-DFT) to accurately predict various
types of electronic excitation energies with (necessarily approximate) exchange-correlation …
types of electronic excitation energies with (necessarily approximate) exchange-correlation …
HLE16: A local Kohn–Sham gradient approximation with good performance for semiconductor band gaps and molecular excitation energies
Local exchange–correlation functionals have low cost and convenient portability but are
known to seriously underestimate semiconductor band gaps and the energies of molecular …
known to seriously underestimate semiconductor band gaps and the energies of molecular …
Valence ππ* excitations in benzene studied by multiconfiguration pair-density functional theory
We explore the valence singlet and triplet ππ* excitations of benzene with complete active
pace self-consistent field (CASSCF) theory, complete active space perturbation theory …
pace self-consistent field (CASSCF) theory, complete active space perturbation theory …
Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?
Butadiene is the simplest polyene and has long served as a model system for many
chemical and spectroscopic properties. However, this small molecule has presented …
chemical and spectroscopic properties. However, this small molecule has presented …
[HTML][HTML] Structures and spectroscopic properties of polysulfide radical anions: A theoretical perspective
The potential involvement of polysulfide radical anions S n•− is a recurring theme in
discussions of the basic and applied chemistry of elemental sulfur. However, while the …
discussions of the basic and applied chemistry of elemental sulfur. However, while the …
The anticorrosion of surfactants toward L245 steel in acid corrosion solution: Experimental and theoretical calculation
P Han, B Zhang, Z Chang, J Fan, F Du, C Xu… - Journal of Molecular …, 2022 - Elsevier
The anticorrosion performance of two surfactants, namely imidazoline quaternary
ammonium salt (IM) and benzotriazole (BTAH), as well as the inhibition performance of the …
ammonium salt (IM) and benzotriazole (BTAH), as well as the inhibition performance of the …
Generalized gradient approximation exchange energy functional with near-best semilocal performance
We develop and validate a nonempirical generalized gradient approximation (GGA)
exchange (X) density functional that performs as well as the SCAN (strongly constrained and …
exchange (X) density functional that performs as well as the SCAN (strongly constrained and …