scholarly journals Chemical trends in the optical properties of rocksalt nanoparticles

2015 ◽  
Vol 17 (43) ◽  
pp. 28892-28900 ◽  
Author(s):  
Milena C. C. Wobbe ◽  
Martijn A. Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkaline Earth ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Metal Chalcogenide ◽  
Pbs Nanoparticles ◽  
Chemical Trends ◽  
Dependent Density

The nature and magnitude of the optical gaps of rocksalt alkaline earth (MgO, CaO, SrO, MgS, MgSe) and transition metal chalcogenide (CdO, PbS) nanoparticles are studied using time-dependent density functional theory calculations.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

D–A–D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theory

2016 ◽  
Vol 18 (22) ◽  
pp. 15054-15059 ◽  
Author(s):  
Yeongrok Gim ◽  
Daekyeom Kim ◽  
Minkyu Kyeong ◽  
Seunghwan Byun ◽  
Yuri Park ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Virtual Screening ◽  
Small Molecule ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Narrow Bandgap ◽  
Dependent Density

A new series of D–A–D-type small-molecule photovoltaic donors are designed and screened before synthesis using time-dependent density functional theory calculations.

scholarly journals Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 26852-26864 ◽  
Author(s):  
Zheng Pei ◽  
Junjie Yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Density Analysis ◽  
Dependent Density

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

Optical properties of magnesium nanorods using time dependent density functional theory calculations

2018 ◽  
Vol 20 (45) ◽  
pp. 28903-28909 ◽  
Author(s):  
Junais Habeeb Mokkath
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Low Cost ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Plasmonic Nanostructures ◽  
Functional Theory ◽  
Earth Abundant ◽  
Potential Alternative ◽  
Dependent Density

Plasmonic nanostructures made of Earth-abundant and low-cost metals such as aluminum and magnesium have recently emerged as a potential alternative candidate to conventional plasmonic metals such as gold and silver.

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