The use of the hybrid density functional theory (DFT) approach for calculation of vibrational spectra: nitromethane

Vibrational Spectra ◽

Density Functional ◽

Calculation Of Vibrational Spectra

Functional Theory ◽

Hybrid Density Functional ◽

Hybrid density functional theory and quadratic complete basis set ab initio computational study of structural properties, vibrational spectra, and bond dissociation energy for methyl aluminum and methyl gallium

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00262-5 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 61-66 ◽

Cited By ~ 39

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Computational Study ◽

Basis Set ◽

Functional Theory ◽

Complete Basis Set ◽

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 ◽

Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate

The Journal of Physical Chemistry A ◽

10.1021/jp035423c ◽

2003 ◽

Vol 107 (44) ◽

pp. 9463-9478 ◽

Cited By ~ 44

Author(s):

Amity Andersen ◽

Emily A. Carter

Keyword(s):

Low Temperature ◽

Dimethyl Ether ◽

Density Functional ◽

Chain Branching ◽

Functional Theory ◽

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

Molecular Physics ◽

10.1080/00268976.2015.1059959 ◽

2015 ◽

Vol 113 (17-18) ◽

pp. 2842-2854 ◽

Cited By ~ 24

Author(s):

Arindam Bankura ◽

Biswajit Santra ◽

Robert A. DiStasio ◽

Charles W. Swartz ◽

Michael L. Klein ◽

...

Keyword(s):

Systematic Study ◽

Density Functional ◽

Van Der Waals ◽

Chloride Ion ◽

Ion Solvation ◽

Functional Theory ◽