Hazard and risk assessment of nanomaterials (NMs) face challenges due to, among others, the numerous existing nanoforms, discordant data and conflicting results found in the literature, and specific challenges in the application of strategies such as grouping and read-across, emphasizing the need for...
Cyclic voltammetry is an electrochemical technique used to measure the current response of a redox active solution to a linearly cycled potential sweep using a potentiostat. Read more... Getting Started with the Ossila Potentiostat Everything you need to know about getting started with the Ossila po...
In this review, we discuss computational methods to study condensed matter systems and processes occurring in this phase. We begin by laying down the theor
The purpose of our study is to theoretically calculate the HOMO – LUMO gaps and aromaticity indices (HOMA, PDI, FLU, MCBO, PLR, Shannon, and NICS) for graphene quantum dot molecule and its seventeen derivatives. The correlation between the HOMO – LUMO gap and each aromaticity index was ...
This finding indicates that the TTE unit has a greater influence on the LUMO level than that of on the HOMO for the same molecules. To further decrease the HOMO level, we designed molecule 3 with a coplanar NTT core to increase the conjugated effect of TPE unit. As expected, the molecule...
4. Bottom Line: Use Relative Electronegativities, Not Formal Charges, To Determine Electron Densities Bottom line:if H3O(+) is reacting with an electron rich species, those electrons will go to thehydrogens(since they are electron poor),NOTthe oxygen!!
A conformational analysis is performed in order to determine the conformational minimum (GS) and rotational transition state (TS) of curcumin derivatives and then their electronic features are evaluated. HOMO and LUMO frontier orbitals and maps of electron density potential (MEPs) are plotted and ...
What do HOMO and LUMO mean? How would you go about interpreting their values? Define cloud and pour points and state their importance. What are the values for x and y, respectively, in Ca_xH_yPO_4? Define meniscus and...
Electron population terms are evaluated for N=Se, S, and O. Calculations are performed on HOMO and LUMO constructed by pure atomic 4p(Se), 3p(S), and 2p(O) orbitals, employing the 6-311+G(3d) and/or 6-311++G(3df,3pd) basis sets at the HF, MP2, and DFT (B3LYP) levels. ...
HOMO and LUMO levelsCyclic voltammetryElectrochemical gapOptical gapIn this paper, an enhanced model for organic transistors is presented. It is generally applicable to organic transistors using polymer semiconductors and small molecules, respectively. Furthermore, this enhanced model can be used for p-...