Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach

Photoluminescence of zinc and cadmium-based metal–organic frameworks has been characterized using density functional theory (DFT) and time-dependent DFT.

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The Electronically Excited-State of the MFU-4 [Zn5Cl4(BBTA)3] Metal-Organic Frameworks: Time-Dependent Density Functional Theory Study

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.2876 ◽

2013 ◽

Vol 10 (6) ◽

pp. 1477-1482 ◽

Cited By ~ 1

Author(s):

Min Ji ◽

Zhenping Han ◽

Weihong Mi ◽

Ce Hao ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Organic Frameworks ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited State ◽

Electronically Excited ◽

Metal Organic ◽

Dependent Density

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Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

The Journal of Chemical Physics ◽

10.1063/5.0038904 ◽

2021 ◽

Vol 154 (11) ◽

pp. 114102

Author(s):

Esko Makkonen ◽

Tuomas P. Rossi ◽

Ask Hjorth Larsen ◽

Olga Lopez-Acevedo ◽

Patrick Rinke ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Metal Organic ◽

Circular Dichroïsm ◽

Dependent Density

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Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01201k ◽

2021 ◽

Author(s):

Huimin Guo ◽

Xiaolin Ma ◽

Zhiwen Lei ◽

Yang Qiu ◽

Bernhard Dick ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Theoretical Investigation ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

Td Dft ◽

Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

Journal of Materials Chemistry A ◽

10.1039/d1ta07613b ◽

2022 ◽

Author(s):

Zhen Feng ◽

Zelin Yang ◽

Xiaowen Meng ◽

Fachuang Li ◽

Zhanyong Guo ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Organic Frameworks ◽

Density Functional Theory Calculations ◽

Reduction Reaction ◽

Single Atom ◽

Two Dimensional ◽

Functional Theory ◽

New Family ◽

Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

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Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00394h ◽

2020 ◽

Vol 22 (14) ◽

pp. 7577-7585 ◽

Cited By ~ 2

Author(s):

Florian R. Rehak ◽

GiovanniMaria Piccini ◽

Maristella Alessio ◽

Joachim Sauer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Van Der Waals ◽

Metal Organic Frameworks ◽

Many Body ◽

Functional Theory ◽

Metal Organic ◽

The Many ◽

Acidic Zeolites ◽

Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

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Density Functional Theory Studies of Catalytic Sites in Metal- Organic Frameworks

Density Functional Theory ◽

10.5772/intechopen.80698 ◽

2019 ◽

Author(s):

Siwarut Siwaipram ◽

Sarawoot Impeng ◽

Philippe A. Bopp ◽

Sareeya Bureekaew

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Organic Frameworks ◽

Functional Theory ◽

Catalytic Sites ◽

Metal Organic

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A Series of Lanthanide-Based Metal–Organic Frameworks Derived from Furan-2,5-dicarboxylate and Glutarate: Structure-Corroborated Density Functional Theory Study, Magnetocaloric Effect, Slow Relaxation of Magnetization, and Luminescent Properties

Inorganic Chemistry ◽

10.1021/acs.inorgchem.9b00219 ◽

2019 ◽

Vol 58 (12) ◽

pp. 7760-7774 ◽

Cited By ~ 25

Author(s):

Manesh Kumar ◽

Lin-Hui Wu ◽

Mukaddus Kariem ◽

Antonio Franconetti ◽

Haq Nawaz Sheikh ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetocaloric Effect ◽

Density Functional ◽

Metal Organic Frameworks ◽

Luminescent Properties ◽

Slow Relaxation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Organic

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Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

New Journal of Chemistry ◽

10.1039/c9nj01768b ◽

2019 ◽

Vol 43 (25) ◽

pp. 9916-9923 ◽

Cited By ~ 2

Author(s):

Jing Gao ◽

Xin Li ◽

Deming Han ◽

Jiawei Li ◽

Xiaohong Shang

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Theoretical Investigation ◽

Density Functional ◽

Photophysical Properties ◽

Emission Spectra ◽

Time Dependent ◽

Functional Theory ◽

Ancillary Ligands ◽

Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

Photochemical & Photobiological Sciences ◽

10.1039/c9pp00218a ◽

2019 ◽

Vol 18 (11) ◽

pp. 2766-2772 ◽

Cited By ~ 1

Author(s):

Deming Han ◽

Lihui Zhao ◽

Xuerong Han

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

Theoretical Insight ◽

Insight Into ◽

Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

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