Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c8cp90025f ◽

2018 ◽

Vol 20 (6) ◽

pp. 4606-4606 ◽

Author(s):

Loïc M. Roch ◽

Kim K. Baldridge

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optimization Procedure ◽

Chem Phys ◽

Spin Component ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional ◽

Phys Chem Chem Phys

Correction for ‘General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory’ by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191–26200.

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General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c7cp04125j ◽

2017 ◽

Vol 19 (38) ◽

pp. 26191-26200 ◽

Author(s):

Loïc M. Roch ◽

Kim K. Baldridge

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optimization Procedure ◽

Spin Component ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented.

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Dispersion-Corrected Spin-Component-Scaled Double-Hybrid Density Functional Theory: Implementation and Performance for Non-covalent Interactions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00220 ◽

2017 ◽

Vol 13 (6) ◽

pp. 2650-2666 ◽

Author(s):

Loïc M. Roch ◽

Kim K. Baldridge

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spin Component ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Non Covalent Interactions ◽

And Performance ◽

Hybrid Density Functional ◽

Covalent Interactions

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Erratum: “Structural and electronic properties of UnOm (n=1-3, m=1-3n) clusters: A theoretical study using screened hybrid density functional theory” [J. Chem. Phys. 144, 184304 (2016)]

The Journal of Chemical Physics ◽

10.1063/5.0007294 ◽

2020 ◽

Vol 152 (13) ◽

pp. 139901

Author(s):

Yu Yang ◽

Haitao Liu ◽

Ping Zhang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Chem Phys ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic 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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Hybrid Density Functional Theory Studies on the Magnetic Interactions and the Weak Covalent Bonding for the Phenalenyl Radical Dimeric Pair

Journal of the American Chemical Society ◽

10.1021/ja0177197 ◽

2002 ◽

Vol 124 (37) ◽

pp. 11122-11130 ◽

Author(s):

Yu Takano ◽

Takeshi Taniguchi ◽

Hiroshi Isobe ◽

Takashi Kubo ◽

Yasushi Morita ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Covalent Bonding ◽

Magnetic Interactions ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1426-9 ◽

2013 ◽

Vol 133 (2) ◽

Author(s):

Bun Chan ◽

Leo Radom

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Cost ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Order Of Magnitude ◽

Set Approximation ◽

Hybrid Density Functional

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Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02648g ◽

2019 ◽

Vol 21 (34) ◽

pp. 18612-18621 ◽

Author(s):

M. Idrees ◽

H. U. Din ◽

R. Ali ◽

G. Rehman ◽

T. Hussain ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Van Der Waals Heterostructures ◽

Functional Theory ◽

Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00545 ◽

2019 ◽

Vol 15 (11) ◽

pp. 6294-6312 ◽

Author(s):

Tilak Das ◽

Giovanni Di Liberto ◽

Sergio Tosoni ◽

Gianfranco Pacchioni

Keyword(s):

Density Functional Theory ◽

Metal Oxides ◽

Band Gap ◽

Density Functional ◽

2D Materials ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Improving the heterointerface in hybrid organic–inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations

Journal of Computational Chemistry ◽

10.1002/jcc.26215 ◽

2020 ◽

Vol 41 (19) ◽

pp. 1740-1747

Author(s):

Jun Su ◽

Tao Zhu ◽

Thierry Pauporté ◽

Ilaria Ciofini ◽

Frédéric Labat

Keyword(s):

Density Functional Theory ◽

Solar Cells ◽

Density Functional ◽

Surface Engineering ◽

Perovskite Solar Cells ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Inorganic Perovskite ◽

Hybrid Density Functional

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