Experimental and density functional theory (DFT) studies on the DNA-binding trend and spectral properties of two new Ru(II) complexes: [Ru(L)2(mip)](ClO4)2 (L=2,9-dmp and 4,7-dmp)

2008 ◽  
Vol 693 (21-22) ◽  
pp. 3387-3395 ◽  
Author(s):  
Lifeng Tan ◽  
Sheng Zhang ◽  
Xiaohua Liu ◽  
Yuandao Chen ◽  
Xuewen Liu
Keyword(s):  
Density Functional Theory ◽  
Dna Binding ◽  
Spectral Properties ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory

Experimental and density functional theory (DFT) studies on the interactions of Ru(ii) polypyridyl complexes with the RAN triplex poly(U)˙poly(A)*poly(U)

Metallomics ◽  
2014 ◽  
Vol 6 (11) ◽  
pp. 2148-2156 ◽  
Author(s):  
Hong Zhang ◽  
Xuewen Liu ◽  
Xiaojun He ◽  
Ying Liu ◽  
Lifeng Tan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Polypyridyl Complexes

In this paper, the binding of two Ru(ii) complexes with poly(U)˙poly(A)*poly(U) was studied. Furthermore, the effect of factors on the binding difference is discussed.

Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study

2021 ◽  
Author(s):  
Shyama Charan Mandal ◽  
Biswarup Pathak
Keyword(s):  
Density Functional Theory ◽  
Co2 Capture ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Hydrogenation ◽  
Dft Studies ◽  
Functional Theory ◽  
Preferential Pathways

CO2 hydrogenation to CH3OH is a crucial conversion for several purposes. Density functional theory (DFT) studies have been performed to explore the mechanistic pathways of newly reported CO2 capture and...

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

2021 ◽  
Author(s):  
Dong Tian ◽  
Steven R. Denny ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Shyam Kattel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Studies ◽  
Metal Carbides ◽  
Functional Theory ◽  
Future Outlook ◽  
Transition Metal Carbides

This review summarizes density functional theory (DFT) studies of TMCs and TMNs as electrocatalysts. It provides atomistic details of HER, OER, ORR, N2RR and CO2RR and also presents a future outlook in designing TMCs and TMNs based electrocatalysts.

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