نتایج جستجو برای: td dft method

تعداد نتایج: 1651834  

Journal: :Structures 2021

The method to obtain an accurate influence line (IL) from the direct measurement is important research topic for structural condition assessment, model correction and bridge weigh-in-motion (BWIM) system. two most common approaches used identification of IL are time-domain (TD) frequency-domain (FD) method. Despite having a similar mathematical framework, TD FD methods treated as different by r...

2012
Jesús Baldenebro-López José Castorena-González Norma Flores-Holguín Jorge Almaral-Sánchez Daniel Glossman-Mitnik

In this work, we studied a copper complex-based dye, which is proposed for potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron affinities and ionization potentials have been used for the correlation between different levels of calculation used in this study, which are based on The Density Functional Theory (DFT) and time-dependent (TD) DFT. Further, the ...

Journal: :Physical chemistry chemical physics : PCCP 2014
Marika Savarese Paolo A Netti Nadia Rega Carlo Adamo Ilaria Ciofini

The mechanism of base to base intermolecular proton shuttling occurring in the excited state proton transfer reaction between 7-hydroxy-4-(trifluoromethyl)coumarin (CouOH) and concentrated 1-methylimidazole base (1-MeId) in toluene solution is disclosed here by means of a computational approach based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These methods allow us to c...

2017
Ruifa Jin Xiaofei Zhang Wenmin Xiao Dongmei Luo

The density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies have been applied to explore on a series of star-shaped π-conjugated organoboron systems for organic light-emitting diode (OLED) materials. The compounds under investigation consist of benzene as π-bridge and different core units and triarylboron end groups. Their geometry structures, frontier molecular orbital (F...

Journal: :Physical chemistry chemical physics : PCCP 2014
Hitoshi Kusama Takashi Funaki Nagatoshi Koumura Kazuhiro Sayama

Intermolecular interactions in cyclometalated Ru complex dye (FT89) dimers, carbazole organic dye (MK-45 and MK-111) dimers, FT89-MK-45 complexes, and FT89-MK-111 complexes were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) to elucidate the improvement mechanism of dye-sensitized solar cell (DSSC) performance due to cosensitization with FT89 and MK dyes. All...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه لرستان - دانشکده علوم پایه 1389

abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...

Journal: :Molecules 2018
Yoshiki Natori Yasutaka Kitagawa Shogo Aoki Rena Teramoto Hayato Tada Iori Era Masayoshi Nakano

The fac-Ir(ppy)₃ complex, where ppy denotes 2-phenylpyridine, is one of the well-known luminescent metal complexes having a high quantum yield. However, there have been no specific molecular design guidelines for color tuning. For example, it is still unclear how its optical properties are changed when changing substitution groups of ligands. Therefore, in this study, differences in the electro...

2017
Amnart Boonkajay Fumiyuki Adachi

Abstract Peak-to-average power ratio (PAPR) reduction is still an important issue in the next-generation mobile communication networks using higher frequency bands. Recently, we have proposed a PAPR reduction technique called blind selected mapping (blind SLM), which does not require side-information transmission and is able to reduce the PAPR effectively without bit-error rate (BER) degradatio...

Journal: :Advances in Materials Science and Engineering 2023

Here, we report the findings from a study on charge transport and nonlinear optical (NLO) properties of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) some its derivatives named INH1-INH15. The density functional theory (DFT) approach was used for ground state computations at B3LYP-D/6-311G (d,p) level theory, while time-dependent (TD-DFT) carried out CAM-B3LYP/6-311G level. results show t...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید