Synthesis, spectrophotometric, voltammetric, and density functional theory studies of tetrahydro[3,2‐ b ]indolocarbazoles for sensing small molecules

2020 ◽  
Vol 58 (1) ◽  
pp. 127-136
Author(s):  
Zehbah Ali Al‐Ahmed ◽  
Ibrahim H. I. Habib ◽  
Reham R. Khattab ◽  
Reda M. Abdelhameed ◽  
Mohamed El‐Naggar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Functional Theory

Density functional theory for the selective adsorption of small molecules on a surface modified with polymer brushes

2012 ◽  
Vol 38 (4) ◽  
pp. 274-283 ◽  
Author(s):  
Yuli Xu ◽  
Xueqian Chen ◽  
Houyang Chen ◽  
Shouhong Xu ◽  
Honglai Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Polymer Brushes ◽  
Density Functional ◽  
Selective Adsorption ◽  
Functional Theory ◽  
Surface Modified

Probing the potential of metalla-N-heterocyclic carbenes towards activation of enthalpically strong bonds

2020 ◽  
Vol 49 (27) ◽  
pp. 9505-9515
Author(s):  
Bijoy Ghosh ◽  
Ashwini K. Phukan
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Heterocyclic Carbenes ◽  
Functional Theory

Density functional theory calculations predict that metalla-N-heterocyclic carbenes are ideal candidates for the activation of a range of small molecules.

INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

2005 ◽  
Vol 04 (01) ◽  
pp. 265-280 ◽  
Author(s):  
SUSUMU YANAGISAWA ◽  
TAKAO TSUNEDA ◽  
KIMIHIKO HIRAO
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Response Matrix ◽  
Excitation Energies ◽  
Functional Theory ◽  
Electron Transitions ◽  
Dependent Density

We investigated the electron configurations that are dominant in excited states of molecules in time-dependent density functional theory (TDDFT). By taking advantage of the discussion on off-diagonal elements in the TDDFT response matrix (Appel et al., Phys Rev Lett, 90, 043005, 2003), we can pick up electron transitions that contribute to an excitation of interest by making use of the diagonal elements of the TDDFT matrix. We can obtain approximate excitation energies by calculating a TDDFT submatrix, which is contracted for a list of collected transitions. This contracted TDDFT was applied to the calculation of excitation energies of the CO molecule adsorbing Pt 10 cluster and some prototype small molecules. Calculated results showed that a TDDFT excitation energy is dominated by a few electron configurations, unless severe degeneracy is involved.

Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness

2016 ◽  
Vol 18 (13) ◽  
pp. 9112-9123 ◽  
Author(s):  
Magali Benoit ◽  
Nathalie Tarrat ◽  
Joseph Morillo
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Adsorption Energy ◽  
Density Functional ◽  
Shell Thickness ◽  
Au Nanoparticles ◽  
Core Shell ◽  
Gold Surfaces ◽  
Functional Theory

The adsorption of several small molecules on different gold surfaces, Au(001), strained Au(001) and Au(001) epitaxied on Fe(001), has been characterized using density functional theory.

Simulations of krypton matrix effects on the electronic spectrum of Na2

1994 ◽  
Vol 72 (11-12) ◽  
pp. 909-912 ◽  
Author(s):  
A. V. Nemukhin ◽  
B. L. Grigorenko ◽  
G. B. Sergeev
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Matrix Effects ◽  
Opposite Sign ◽  
Functional Theory ◽  
Spectral Shifts ◽  
The One ◽  
Dynamics Simulations

A model for calculation of spectral shifts in small molecules due to matrix environments is developed. The approach is based on the one-electron approximation and combines methods of ab initio quantum chemistry, density functional theory, and molecular dynamics simulations. Applications to Na2Kr62 heteroclusters demonstrate that the model is capable of reproducing spectral shifts of opposite sign for the experimentally studied A–X and B–X transitions in Na2 trapped inside the Kr matrix.

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