Hybrid density functional theory study of fragment ions generated during mass spectrometry of 1,3-dioxane derivatives

Rapid Communications in Mass Spectrometry ◽

10.1002/rcm.2530 ◽

2006 ◽

Vol 20 (12) ◽

pp. 1871-1876 ◽

Author(s):

Titus V. Albu

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Fragment Ions ◽

Hybrid Density Functional

Download Full-text

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

Download Full-text

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) ◽

Author(s):

Yongjun Fan ◽

Lili Li ◽

Yanlu Li ◽

Xueqin Sun ◽

Xian Zhao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Vanadium Doping ◽

Hybrid Density Functional

Download Full-text

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 ◽

Author(s):

Xu-Dong Chen ◽

Lin Chen ◽

Qing-Qing Sun ◽

Peng Zhou ◽

David Wei Zhang

Keyword(s):

Density Functional Theory ◽

Band Structure ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Solar Cell Application ◽

Hybrid Density Functional

Download Full-text

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 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Bond Dissociation Energies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dissociation Energies ◽

Hybrid Density Functional

Download Full-text

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 ◽

Author(s):

Branko S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Hybrid Density Functional Theory ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

Download Full-text

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) ◽

Author(s):

Yoyo Hinuma ◽

Fumiyasu Oba ◽

Yu Kumagai ◽

Isao Tanaka

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Band Offsets ◽

Hybrid Density Functional

Download Full-text

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 ◽

Author(s):

Ya-Nan Zhu ◽

Gilberto Teobaldi ◽

Li-Min Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Anatase Tio2 ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional ◽

Download Full-text

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 ◽

Author(s):

Ionut D. Prodan ◽

Gustavo E. Scuseria ◽

José A. Sordo ◽

Konstantin N. Kudin ◽

Richard L. Martin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Magnetic Ordering ◽

Lattice Defects ◽

Hybrid Density Functional Theory ◽

Strongly Correlated ◽

Density Functional Theory Study ◽

Functional Theory ◽

Strongly Correlated Materials ◽

Hybrid Density Functional

Download Full-text

Hybrid density functional theory study of proton transfer between methane and methyl radical

Chemical Physics Letters ◽

10.1016/0009-2614(95)00930-3 ◽

1995 ◽

Vol 244 (3-4) ◽

pp. 263-268 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Proton Transfer ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Methyl Radical ◽

Functional Theory ◽

Hybrid Density Functional

Download Full-text

A B3LYP hybrid density functional theory study of structural properties, energies, and heats of formation for silicon–hydrogen compounds

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00197-9 ◽

2000 ◽

Vol 497 (1-3) ◽

pp. 65-73 ◽

Author(s):

B.S. Jursic

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

Download Full-text