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Relativistic pseudopotentials: their development and scope of applications
The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …
example, the ordering of the elements in the periodic table. For many qualitative …
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …
formulation, implementation, and application to nano and biomolecular systems are …
Room‐Temperature Phosphorescence Emitters Exhibiting Red to Near‐Infrared Emission Derived from Intermolecular Charge‐Transfer Triplet States of …
Room‐temperature phosphorescence (RTP) emitters have attracted significant attention.
However, purely organic RTP emitters in red to near‐infrared region have not been properly …
However, purely organic RTP emitters in red to near‐infrared region have not been properly …
Cm 3+/Eu 3+ induced structural, mechanistic and functional implications for calmodulin
Trivalent actinides and their lanthanide homologues are being scrutinized for their potential
health risk when ingested as a result of a range of industrial activities such as mining …
health risk when ingested as a result of a range of industrial activities such as mining …
Core–shell excitation of isoxazole at the C, N, and O K-edges–an experimental NEXAFS and theoretical TD-DFT study
The near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole
molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The …
molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The …
Theoretical design of new macrocycles for nucleophilic fluorination with KF: thiourea-crown-ether is predicted to overcome [2.2. 2]-cryptand
New macrocycles derived from dibenzo-18-crown-6 and molecules derived from
pentaethylene glycol were designed and investigated as catalysts for nucleophilic …
pentaethylene glycol were designed and investigated as catalysts for nucleophilic …
Modeling spin-forbidden monomer self-initiation reactions in spontaneous free-radical polymerization of acrylates and methacrylates
A spin-forbidden reaction is a reaction in which the total electronic spin-state changes. The
standard transition-state theory that assumes a reaction occurs on a single potential energy …
standard transition-state theory that assumes a reaction occurs on a single potential energy …
Fragment molecular orbital calculations on large scale systems containing heavy metal atom
We have realized a fully quantum mechanical treatment of large scale systems containing
heavy metal atom, by introducing the model core potential (MCP) technique into the …
heavy metal atom, by introducing the model core potential (MCP) technique into the …
The ABINIT-MP Program
We have been develo** the ABINIT-MP program system as an original code for the
fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such …
fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such …
An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues
Core-hole spectroscopy adds to the fundamental understanding of the electronic structure of
stable nitroxide free radicals thus paving way for a sensible design of new analogues with …
stable nitroxide free radicals thus paving way for a sensible design of new analogues with …