Molecular Polarizabilities from Density-Functional Theory: From Small Molecules to Light Harvesting Complexes

2005 ◽  
pp. 156-167
Author(s):  
Mark R. Pederson ◽  
Tunna Baruah
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Light Harvesting ◽  
Light Harvesting Complexes ◽  
Functional Theory ◽  
Molecular Polarizabilities

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

scholarly journals Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

2019 ◽  
Vol 9 (12) ◽  
pp. 2567 ◽  
Author(s):  
Dongpeng Zhao ◽  
Qiuchen Lu ◽  
Runzhou Su ◽  
Yuanzuo Li ◽  
Meiyu Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Fourier Transforms ◽  
Light Harvesting ◽  
Absorption Peak ◽  
Conduction Band Edge ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Photoelectric Properties ◽  
Reorganization Energies

The photovoltaic properties of two dyes (quercitin (Q) and rutin (R)) were experimentally investigated. The results showed that Q had excellent photoelectric properties with J s c of 5.480 mA·cm−2, V o c of 0.582 V, η of 2.151% larger than R with J s c of 1.826 mA·cm−2, V o c of 0.547 V, and η of 0.713%. For a better understanding of the photoelectric properties of two molecules and illustrating why the performances of Q is better than R from the micro-level, the UV-VIs spectrum, Fourier transforms infrared (FT-IR) spectrum, and cyclic voltage current characteristics were experimentally investigated. What is more, density functional theory (DFT) and time dependent density functional theory (TD-DFT) have been implemented in theoretical calculation. Based on the calculated results, frontier molecular orbitals (FMOs), charge differential density (CDD), infrared vibration, first hyperpolarizability, projected density orbital analysis (PDOS), electrostatic potential (ESP), and natural bond orbital (NBO) were analyzed. Hole/electron reorganization energies ( λ h / λ e ), light harvesting efficiency (LHE), fluorescent lifetime (τ), absorption peak, and the vertical dipole moment ( μ n o r m a l ) were calculated, and the shift of conduction band edge of a semiconductor (ΔECB) has been analyzed, which has a close relationship with J s c and V o c . The results demonstrated that, due to the higher LHE, τ, μ n o r m a l , and red-shifted absorption peak, Q has better photoelectric properties than R as a promising sensitizer.

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

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.

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