论文部分内容阅读
Density functional theory re carried out to study the reaction of the first period transition metal monoxides(MO) and chlorobenzene.
A DFT Study on the Conversion of Chlorobenzene to Parachlorophenol via more Stable Organometallic In
【摘 要】
：
Density functional theory re carried out to study the reaction of the first period transition metal monoxides(MO) and chlorobenzene.
【机 构】
：
Department of Chemistry,& Engineering Research Center for Eco-dyeing and Finishing of Textiles,Key L
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
：
2015年5期
其他文献
Evaluation of the applicability of the restricted virtual space(RVS)approach in algebraic diagrammat
The applicability of the restricted virtual space(RVS) approach([1]) calculations employing the algebraic diagrammatic construction(ADC) scheme for the polarization propagator up to third order is eva
会议
By combining the density functional theory(DFT) and a hierarchical equations of motion(HEOM) approach,we investigate the Kondo phenomena in a composite system consisting of a dehydrogenated cobalt pht
会议
The accuracy of Kohn-Sham density functional theory depends on the exchangecorrelation functional.Local functionals(depending on only the density(ρ),density gradient(grad),and possibly kinetic energy
会议
The theoretical estimation ofthe bioluminescent efficiency of the firefly via a nonadiabatic molecul
The firefly is famous for its high bioluminescent efficiency,which has attracted both scientific and public attention.
会议
Time-dependent wave packet diffusion method simulation on the singlet fission dynamics in organic se
As a spin allowed process,singlet fission that splits an initial singlet state into a pair of triplet excitons can overcome the Shockley-Queisser theoretical limit in single-junction solar cells.
会议
The electron capture of Mg2+ions in collisions with boron and magnesium atoms has been investigated using ab-initio quantum chemical approaches.
会议
Discovery of the σ-hole in the iodine-ylide and mutual enhancing effects of the halogen/hydrogen-bon
Since Wittigs pioneering studies on phosphorus-ylides,ylides have continuously attracted more and more interest of scientists.In our previous work [1,2],the regions of positive electrostatic potential
会议
We extend our previous works on analytical excited-state energy Hessian [1] [2] within the framework of time-dependent density functional theory(TDDFT) to couple with molecular mechanics(MM).
会议
A first-principles theoretical study on the photoinduced carriers behavior in the BiVO4 heterojuncti
The rational design and fabrication of mixed-phase junctions is an attractive strategy for photocatalytic applications.We present a step-by-step theoretical protocol based on the first-principles meth
会议
Theoretical studies of intramolecular blue-shifting C-H ···π hydrogen bonds in 1,3-Hexadien-5-yne an
The blue-shifting intramolecular C-H ···π hydrogen bond(H-bond) in 1,3-hexadien-5-yne(13HD5Y) and its halogen-substituted derivatives were studied by quantum chemical calculations.
会议