B2-PPW91: A promising double-hybrid density functional for the electric response properties

Afshan Mohajeri; Mojtaba Alipour

doi:10.1063/1.3698284

B2-PPW91: A promising double-hybrid density functional for the electric response properties

The Journal of Chemical Physics ◽

10.1063/1.3698284 ◽

2012 ◽

Vol 136 (12) ◽

pp. 124111 ◽

Cited By ~ 24

Author(s):

Afshan Mohajeri ◽

Mojtaba Alipour

Keyword(s):

Density Functional ◽

Electric Response ◽

Response Properties ◽

Hybrid Density Functional

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Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00203 ◽

2021 ◽

Author(s):

Christof Holzer ◽

Yannick J. Franzke ◽

Max Kehry

Keyword(s):

Density Functional ◽

Molecular Response ◽

Response Properties ◽

Hybrid Density Functional

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Behaviour of density functional theory for electric response properties at distorted geometries of molecules

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_16 ◽

2012 ◽

pp. 171-180

Author(s):

Sapana V. Shedge ◽

Sayali P. Joshi ◽

Sourav Pal

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electric Response ◽

Functional Theory ◽

Response Properties

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Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.06.037 ◽

2013 ◽

Vol 1021 ◽

pp. 114-123 ◽

Cited By ~ 19

Author(s):

Nicolás Otero ◽

Christian Van Alsenoy ◽

Panaghiotis Karamanis ◽

Claude Pouchan

Keyword(s):

Comparative Study ◽

Ab Initio ◽

Density Functional ◽

Electric Response ◽

Response Properties ◽

Magic Clusters

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Density functional electric response properties of molecules in Cartesian grid

International Journal of Quantum Chemistry ◽

10.1002/qua.25708 ◽

2018 ◽

Vol 118 (20) ◽

pp. e25708 ◽

Cited By ~ 3

Author(s):

Abhisek Ghosal ◽

Tanmay Mandal ◽

Amlan K. Roy

Keyword(s):

Density Functional ◽

Cartesian Grid ◽

Electric Response ◽

Response Properties

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Behaviour of density functional theory for electric response properties at distorted geometries of molecules

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1094-1 ◽

2012 ◽

Vol 131 (2) ◽

Cited By ~ 1

Author(s):

Sapana V. Shedge ◽

Sayali P. Joshi ◽

Sourav Pal

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electric Response ◽

Functional Theory ◽

Response Properties

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A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments

Journal of Chemical Theory and Computation ◽

10.1021/ct400897s ◽

2014 ◽

Vol 10 (3) ◽

pp. 989-1003 ◽

Cited By ~ 26

Author(s):

Zilvinas Rinkevicius ◽

Xin Li ◽

Jaime A. R. Sandberg ◽

Kurt V. Mikkelsen ◽

Hans Ågren

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Linear Response ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Heterogeneous Environments ◽

Functional Theory ◽

Response Properties ◽

Hybrid Density Functional

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Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114872 ◽

2021 ◽

pp. 114872

Author(s):

X. Liu ◽

W. Kang ◽

L. Qi ◽

J. Zhao ◽

Y. Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional

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Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03670 ◽

2021 ◽

Author(s):

Sajjad Hussain ◽

Lingju Guo ◽

Tao He

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optoelectronic Properties ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

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Calculation of the 4,5-dihydro-1,3,2-dithiazolyl radical g tensor components by the coupled-perturbed Kohn-Sham hybrid density functional and configuration interaction methods: a comparative study

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2649 ◽

2010 ◽

Vol 48 (S1) ◽

pp. S122-S131 ◽

Cited By ~ 6

Author(s):

Saba M. Mattar ◽

Jeremy Durelle

Keyword(s):

Comparative Study ◽

Configuration Interaction ◽

Density Functional ◽

Hybrid Density Functional

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Efficient charge separation and visible-light response in bilayer HfS2-based van der Waals heterostructures

RSC Advances ◽

10.1039/c8ra03047b ◽

2018 ◽

Vol 8 (34) ◽

pp. 18889-18895 ◽

Cited By ~ 10

Author(s):

Biao Wang ◽

Xukai Luo ◽

Junli Chang ◽

Xiaorui Chen ◽

Hongkuan Yuan ◽

...

Keyword(s):

Charge Separation ◽

Density Functional ◽

Van Der Waals ◽

Light Response ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Visible Light Response ◽

Efficient Charge ◽

Hybrid Density Functional ◽

Photocatalytic Applications

In this work, we employ hybrid density functional theory to investigate HfS2-based van der Waals (vdW) heterojunctions for highly efficient photovoltaic and photocatalytic applications.

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