Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols

Density Functional ◽

Functional Theory ◽

Frequency Scale ◽

Scale Factors ◽

High Level ◽

High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00253-x ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 23-27 ◽

Cited By ~ 14

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dissociation Energies ◽

High Level ◽

High level of ab initio and hybrid density functional theory study of electron affinities for some multi-spin diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00196-1 ◽

1998 ◽

Vol 453 (1-3) ◽

pp. 149-152 ◽

Cited By ~ 13

Author(s):

Branko S Jursic

Keyword(s):

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Level ◽

High level ab initio and hybrid density functional theory method study of a molecular association between the hydrogen radical and carbon monoxide

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00208-x ◽

1998 ◽

Vol 427 (1-3) ◽

pp. 157-164 ◽

Cited By ~ 10

Author(s):

Branko S. Jursic

Keyword(s):

Carbon Monoxide ◽

Density Functional ◽

Density Functional Theory Method ◽

Theory Method ◽

Functional Theory ◽

Hydrogen Radical ◽

High Level ◽

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):

Water Splitting ◽

Density Functional ◽

Two Dimensional ◽

Functional Theory ◽

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 ◽

Optoelectronic Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

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 ◽

Cited By ~ 76

Author(s):

Yu Takano ◽

Takeshi Taniguchi ◽

Hiroshi Isobe ◽

Takashi Kubo ◽

Yasushi Morita ◽

...

Keyword(s):

Density Functional ◽

Covalent Bonding ◽

Magnetic Interactions ◽

Functional Theory ◽

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) ◽

Cited By ~ 18

Author(s):

Bun Chan ◽

Leo Radom

Keyword(s):

Density Functional ◽

Computational Cost ◽

Basis Set ◽

Functional Theory ◽

Order Of Magnitude ◽

Set Approximation ◽

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 ◽

Cited By ~ 34

Author(s):

M. Idrees ◽

H. U. Din ◽

R. Ali ◽

G. Rehman ◽

T. Hussain ◽

...

Keyword(s):

Solar Cell ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Theory Calculations ◽

Van Der Waals Heterostructures ◽

Functional Theory ◽

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

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 ◽

Cited By ~ 9

Author(s):

Tilak Das ◽

Giovanni Di Liberto ◽

Sergio Tosoni ◽

Gianfranco Pacchioni

Keyword(s):

Metal Oxides ◽

Band Gap ◽

Density Functional ◽

2D Materials ◽

Functional Theory ◽

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):

Solar Cells ◽

Density Functional ◽

Surface Engineering ◽

Perovskite Solar Cells ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Inorganic Perovskite ◽