Photoredox catalysis relies on excited-state single-electron transfer(SET)processes to drive unique photochemical reactions.In this work accurate electronic structure calculations at the CASPT2//CASSC
A novel light-triggered hydrogen evolution from formic acid mediated by a Ir(Ⅲ) photocatalyst has been experimentally reported recently.However,its reaction mechanism remains elusive.Herein we have em
The photophysics of thio-substituted nucleobases has been extensively studied computationally in the past years due to their significant potential as photosensitizers in photodynamic therapy.[1-3] How
Bimetallic core-shell nanoparticles(CSNPs)have attracted great interest not only because of their superior stability,selectivity,and catalytic activity,but also due to their tunable properties achieve
High selectively synthesis from syngas to ethanol is the important way to further improve the economic benefits in the underground coal gasification,ethanol as alternative to petroleum-derived fuels c
Based on variable components global optimization Cuttlefish algorithm,we predict a stable two-dimensional(2D)phase of boron phosphide with 1∶5 stoichiometry,i.e.boron pentaphosphide(BP5)monolayer,whic
Exploring novel anticancer drugs with high efficacy and less toxicity has attracted much attention in the past few decades 1.Here,we select the experimentally reported Cu(Ⅱ)complexes 2 [Cu(bimda)(diim
Donor-Acceptor organic copolymer is the third generation of organic semiconductors,which has a mobility comparable to that of inorganic semiconductors.
The electronic structures and photophysical properties of a series of blue phosphorescent heteroleptic platinum complexes with phenylene-bridged pincer ligands have been investigated theoretically.
Based on the ab initio calculations,we first investigated the nonlinear optical(NLO)properties of the doped carbon nanotube(CNT)systems with the triangular BN nanodot.