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 ◽

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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Time-Dependent Density Functional Theory Study on Hydrogen and Dihydrogen Bonding in Electronically Excited State of 2-Pyridone–Borane–Trimethylamine Cluster

Journal of Cluster Science ◽

10.1007/s10876-013-0572-5 ◽

2013 ◽

Vol 24 (2) ◽

pp. 459-470 ◽

Author(s):

Ningning Wei ◽

Adel Hamza ◽

Ce Hao ◽

Zhilong Xiu ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited State ◽

Dihydrogen Bonding ◽

Electronically Excited ◽

Dependent Density

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The Hydrogen Bonding in Electronically Excited States of the Luminescent Metal-Organic Frameworks Containing H2O: Time-Dependent Density Functional Theory Study

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.3172 ◽

2013 ◽

Vol 10 (9) ◽

pp. 2088-2093 ◽

Author(s):

Xin Lan ◽

Weihong Mi ◽

Min Ji ◽

Ce Hao ◽

Jieshan Qiu

Keyword(s):

Excited States ◽

Density Functional ◽

Metal Organic Frameworks ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Metal Organic ◽

Dependent Density

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Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B[sub 12]

The Journal of Chemical Physics ◽

10.1063/1.3190326 ◽

2009 ◽

Vol 131 (10) ◽

pp. 105105 ◽

Author(s):

Tadeusz Andruniów ◽

Maria Jaworska ◽

Piotr Lodowski ◽

Marek Z. Zgierski ◽

Renata Dreos ◽

...

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01119-1 ◽

1998 ◽

Vol 297 (1-2) ◽

pp. 60-64 ◽

Author(s):

Kenneth B. Wiberg ◽

R.Eric Stratmann ◽

Michael J. Frisch

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin

The Journal of Chemical Physics ◽

10.1063/1.2956836 ◽

2008 ◽

Vol 129 (8) ◽

pp. 085101 ◽

Author(s):

Tadeusz Andruniów ◽

Maria Jaworska ◽

Piotr Lodowski ◽

Marek Z. Zgierski ◽

Renata Dreos ◽

...

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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Hydrogen bonding and coordination bonding in the electronically excited states of the MOF Cu2 (L)2 (L=5-(4-pyridyl)tetrazole) CH2Cl2: A time-dependent density functional theory study

Journal of Luminescence ◽

10.1016/j.jlumin.2013.02.005 ◽

2013 ◽

Vol 142 ◽

pp. 110-115 ◽

Author(s):

Xiao Sui ◽

Weihong Mi ◽

Min Ji ◽

Ce Hao ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited States ◽

Coordination Bonding ◽

Electronically Excited ◽

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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Vibronic spectra of the lower excited singlet states of styrene: A Time Dependent Density Functional Theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2006.12.103 ◽

2007 ◽

Vol 435 (4-6) ◽

pp. 224-229 ◽

Author(s):

Mattijs de Groot ◽

Wybren Jan Buma

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Excited Singlet ◽

Functional Theory ◽

Vibronic Spectra ◽

Singlet States ◽

Excited Singlet States ◽

Dependent Density

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Time-Dependent Density Functional Theory Study of the Luminescence Properties of Gold Phosphine Thiolate Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp5104033 ◽

2015 ◽

Vol 119 (14) ◽

pp. 3337-3347 ◽

Author(s):

Emilie B. Guidez ◽

Christine M. Aikens

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Luminescence Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Thiolate Complexes ◽

Dependent Density

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Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

Physical Review B ◽

10.1103/physrevb.86.241404 ◽

2012 ◽

Vol 86 (24) ◽

Author(s):

Jun Yan ◽

Karsten W. Jacobsen ◽

Kristian S. Thygesen

Keyword(s):

Density Functional Theory ◽

Surface Plasmons ◽

Noble Metal ◽

Metal Surfaces ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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