scholarly journals Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

2016 ◽  
Vol 145 (20) ◽  
pp. 204707 ◽  
Author(s):  
Cheng Lian ◽  
Shuangliang Zhao ◽  
Honglai Liu ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Electric Double Layer ◽  
Density Functional ◽  
Room Temperature ◽  
Time Dependent ◽  
Room Temperature Ionic Liquids ◽  
Functional Theory ◽  
Kinetics Of ◽  
Dependent Density

Time-dependent density functional theory and the kinetics of lattice gas systems in contact with a wall

1998 ◽  
Vol 108 (7) ◽  
pp. 3028-3037 ◽  
Author(s):  
H. P. Fischer ◽  
J. Reinhard ◽  
W. Dieterich ◽  
J.-F. Gouyet ◽  
P. Maass ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lattice Gas ◽  
Time Dependent ◽  
Functional Theory ◽  
Kinetics Of ◽  
Dependent Density

scholarly journals New yellow/orange-emitting heteroleptic iridium(III) complexes with 5,7-difluoro-2-phenylbenzothiazole ligand

2019 ◽  
Vol 44 (1-2) ◽  
pp. 67-71
Author(s):  
De-Kun Jing ◽  
Han-Ru Xu ◽  
Xiao-Han Yang ◽  
Rui-Lian Yang ◽  
Zhuo Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Time Dependent ◽  
Quantum Yields ◽  
Functional Theory ◽  
Ligand Charge Transfer ◽  
Yellow Orange ◽  
Absolute Quantum ◽  
Dependent Density

Two new phosphorescent iridium(III) complexes, (dfbt)2Ir(pic) and (dfbt)2Ir(acac) (dfbt = 5,7-difluoro-2-phenylbenzothiazole, pic = picolinate, acac = acetylacetonate), have been synthesized and characterized. Upon photoexcitation, both complexes exhibit strong yellow–orange emission in CH2Cl2 solution at room temperature with absolute quantum yields up to 99.0% and emission lifetimes up to 1.23 μs. The spectroscopic property has been calculated by density functional theory and time-dependent density functional theory, thus suggesting that the lowest absorption and the emission originate from the metal-to-ligand charge transfer/ligand-centered transition.

scholarly journals NaRIBaS—A Scripting Framework for Computational Modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab

Computation ◽  
2018 ◽  
Vol 6 (4) ◽  
pp. 57 ◽  
Author(s):  
Eva Roos Nerut ◽  
Karl Karu ◽  
Iuliia Voroshylova ◽  
Kathleen Kirchner ◽  
Tom Kirchner ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Computational Modeling ◽  
Density Functional ◽  
Room Temperature ◽  
Md Simulations ◽  
Room Temperature Ionic Liquids ◽  
Output Data ◽  
Functional Theory ◽  
Input And Output

Computational modeling is more and more often used in studies of novel ionic liquids. The inevitable side-effect is the growing number of similar computations that require automation. This article introduces NaRIBaS (Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab)—a scripting framework that combines bash scripts with computational codes to ease modeling of nanomaterials and ionic liquids in bulk and slab. NaRIBaS helps to organize and document all input and output data, thus, improving the reproducibility of computations. Three examples are given to illustrate the NaRIBaS workflows for density functional theory (DFT) calculations of ionic pairs, molecular dynamics (MD) simulations of bulk ionic liquids (ILs), and MD simulations of ILs at an interface.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

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