نتایج جستجو برای: td dft method

تعداد نتایج: 1651834  

Journal: :Jurnal Ilmiah Pertanian 2023

Solar radiation is essential for the evolution of life on earth. radiation, including ultraviolet (UV), reaches earth's surface. The sun emits three types UV radiation: UVA, UVB, and UVC, which have beneficial harmful effects human body. most important benefit synthesis vitamin D in skin. However, UVB also causes direct photochemical damage to DNA. This study aimed investigate ability compound ...

2015
M. Sangeetha R. Mathammal

Hydrazide-Hydrazone compounds are key species for a range of bioactivities. The first complete density functional theoretical study of Phenoxyacetohydrazide (PAH) is reported. The normal mode frequencies, intensities and the corresponding vibrational assignments were calculated using the GAUSSIAN 09W set of quantum chemistry codes at the DFT/B3LYP levels of theory using the 6-311++G** basis set...

Journal: :Scientific inquiry and review 2021

A series of three donor molecules (DPP-B, DPP-N and DPP-P) based on diketopyrrolopyrrole (DPP) sharing the similar backbone D-π-A-π-D have been investigated. In these molecules, substituents such as pyrene, naphthalene benzene act electron donating end groups, DPP central core unit thiophene has used a bridge between acceptor fragments. Theoretical calculations carried out with help density fun...

Journal: :Physical chemistry chemical physics : PCCP 2014
Gunasekaran Velmurugan Balajangamanahalli K Ramamoorthi Ponnambalam Venuvanalingam

The electronic structure and spectroscopic properties of seven recently reported rhenium(i) phenanthroline complexes were investigated theoretically by density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. All the seven complexes are shown here to be better electron transport materials with high quantum efficiency in OLED devices due to their high electr...

2013
Duran Karakaş Koray Sayin

Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)] 2+ (1), [Cu(tren)(NH3)] 2+ (2), [Cu(332)(NH3)] 2+ (3) and [Cu(322)(NH3)] 2+ (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)3, N(CH2CH2NH2)3, N[(CH2CH2CH2NH2)2(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)2], respectively)....

Journal: :Physical chemistry chemical physics : PCCP 2013
Ngo Tuan Cuong Hue Minh Thi Nguyen Minh Tho Nguyen

Optical properties of silver Ag(n) nanoclusters are demonstrated to be dependent on their size, structure and charge state. It is found that when being contained in the sodalite cavity of LTA zeolite the tetradecanuclear hexacation silver cluster Ag14(6+) is stable. Its lower-lying states and optical spectrum are theoretically determined using the quantum chemical TD-DFT method. Its ground stat...

Journal: :Journal of chemical theory and computation 2015
M Moral L Muccioli W-J Son Y Olivier J C Sancho-García

New materials for OLED applications with low singlet-triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Depend...

2017
Azzam Charaf-Eddin Boris Le Guennic Denis Jacquemin Azzam CHARAF-EDDIN Boris LE GUENNIC Denis JACQUEMIN

Using Time-Dependent Density Functional Theory (TD-DFT), we investigate the excited-state properties of a series of emissive dyes combining the properties of coumarins and fluoroborate compounds. These boron-iminocoumarins (borico) compounds have been synthesized very recently by Frath and coworkers [Chem. Commun., 49 (2013) 4908]. We determine both their vertical and 0-0 energies, reproduce an...

Journal: :Nano letters 2007
Sergei Tretiak

We predict properties of triplet excited states in single-walled carbon nanotubes (CNTs) using a time-dependent density-functional theory (TD-DFT). We show that the lowest triplet state energy in CNTs to be about 0.2-0.3 eV lower than the lowest singlet state energies. Like in pi-conjugated polymers, the lowest CNT triplets are spatially localized. These states show strong optical absorption at...

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