An open-source framework for analyzing N
-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology

Open Source ◽

Configuration Interaction ◽

Density Functional ◽

Electron Dynamics ◽

Functional Theory ◽

Open Source Framework ◽

A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method

Chemical Physics ◽

10.1016/j.chemphys.2008.01.018 ◽

2008 ◽

Vol 349 (1-3) ◽

pp. 158-169 ◽

Cited By ~ 15

Author(s):

Eric V. Beck ◽

Eric A. Stahlberg ◽

Larry W. Burggraf ◽

Jean-Philippe Blaudeau

Keyword(s):

Configuration Interaction ◽

Density Functional ◽

Interaction Method ◽

Configuration Interaction Method ◽

Group Approach ◽

Functional Theory ◽

Graphical Unitary Group Approach ◽

Comparisons of results from parametrized configuration interaction (PCI‐80) and from hybrid density functional theory with experiments for first row transition metal compounds

The Journal of Chemical Physics ◽

10.1063/1.471673 ◽

1996 ◽

Vol 104 (23) ◽

pp. 9546-9554 ◽

Cited By ~ 60

Author(s):

Margareta R. A. Blomberg ◽

Per E. M. Siegbahn ◽

Mats Svensson

Keyword(s):

Transition Metal ◽

Configuration Interaction ◽

Density Functional ◽

Transition Metal Compounds ◽

Functional Theory ◽

Metal Compounds ◽

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 ◽