Hybrid-Density Functional Theory Study and Natural Bond Orbital Interpretation of the Conformational Behavior of 1,3-Dioxanyl, 1,3-Dithianyl, and 1,3-Diselenanyl Carbanions

Density Functional ◽

Natural Bond Orbital ◽

Conformational Behavior ◽

Functional Theory ◽

Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations

Journal of Molecular Modeling ◽

10.1007/s00894-014-2249-x ◽

2014 ◽

Vol 20 (5) ◽

Cited By ~ 6

Author(s):

Davood Nori-Shargh ◽

Seiedeh Negar Mousavi ◽

Hakan Kayi

Keyword(s):

Density Functional ◽

Natural Bond Orbital ◽

Basis Set ◽

Functional Theory ◽

Complete Basis ◽

Complete Basis Set ◽

Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al2F6, Al2Cl6, Al2Br6 and Al2I6

Journal of Molecular Modeling ◽

10.1007/s00894-013-1805-0 ◽

2013 ◽

Vol 19 (6) ◽

pp. 2549-2557 ◽

Cited By ~ 3

Author(s):

Davood Nori-Shargh ◽

Hooriye Yahyaei ◽

Seiedeh Negar Mousavi ◽

Akram Maasoomi ◽

Hakan Kayi

Keyword(s):

Nuclear Magnetic Resonance ◽

Density Functional ◽

Natural Bond Orbital ◽

Nuclear Magnetic Resonance Analysis ◽

Functional Theory ◽

Resonance Analysis ◽

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 ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

Hybrid density functional theory study of vanadium doping in stoichiometric and congruent LiNbO3

Physical Review B ◽

10.1103/physrevb.99.035147 ◽

2019 ◽

Vol 99 (3) ◽

Cited By ~ 6

Author(s):

Yongjun Fan ◽

Lili Li ◽

Yanlu Li ◽

Xueqin Sun ◽

Xian Zhao

Keyword(s):

Density Functional ◽

Functional Theory ◽

Vanadium Doping ◽

Hybrid density functional theory study of Cu(In1−xGax)Se2 band structure for solar cell application

AIP Advances ◽

10.1063/1.4893238 ◽

2014 ◽

Vol 4 (8) ◽

pp. 087118 ◽

Cited By ~ 6

Author(s):

Xu-Dong Chen ◽

Lin Chen ◽

Qing-Qing Sun ◽

Peng Zhou ◽

David Wei Zhang

Keyword(s):

Solar Cell ◽

Band Structure ◽

Density Functional ◽

Functional Theory ◽

Solar Cell Application ◽

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 ◽

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 ◽

Functional Theory ◽

High Level ◽

Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

Physical Review B ◽

10.1103/physrevb.88.035305 ◽

2013 ◽

Vol 88 (3) ◽

Cited By ~ 35

Author(s):

Yoyo Hinuma ◽

Fumiyasu Oba ◽

Yu Kumagai ◽

Isao Tanaka

Keyword(s):

Density Functional ◽

Functional Theory ◽

Band Offsets ◽

Water-Hydrogen-Polaron Coupling at Anatase TiO2(101) Surfaces: A Hybrid Density Functional Theory Study

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c00917 ◽

2020 ◽

Vol 11 (11) ◽

pp. 4317-4325 ◽

Cited By ~ 3

Author(s):

Ya-Nan Zhu ◽

Gilberto Teobaldi ◽

Li-Min Liu

Keyword(s):

Density Functional ◽

Anatase Tio2 ◽

Functional Theory ◽

Hybrid Density Functional ◽

Water Hydrogen

Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials

The Journal of Chemical Physics ◽

10.1063/1.1953427 ◽

2005 ◽

Vol 123 (1) ◽

pp. 014703 ◽

Cited By ~ 95

Author(s):

Ionut D. Prodan ◽

Gustavo E. Scuseria ◽

José A. Sordo ◽

Konstantin N. Kudin ◽

Richard L. Martin

Keyword(s):

Density Functional ◽

Magnetic Ordering ◽

Lattice Defects ◽

Strongly Correlated ◽

Functional Theory ◽

Strongly Correlated Materials ◽