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

High level of ab initio and density functional theory evaluation of the C?O bond dissociation energies in the dimethyl ether anion

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1999)73:3<299::aid-qua4>3.0.co;2-k ◽

1999 ◽

Vol 73 (3) ◽

pp. 299-306 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Dimethyl Ether ◽

Density Functional ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies ◽

Theory Evaluation ◽

Download Full-text

Highlevel ab initio and hybrid density functional theory study of the energy profile for the 1 CO+ 2 CO + reaction

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00717-x ◽

2001 ◽

Vol 540 (1-3) ◽

pp. 101-112 ◽

Author(s):

B.S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Energy Profile ◽

Density Functional Theory Study ◽

Functional Theory ◽

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

Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

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 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 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Computational Study ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Complete Basis Set ◽

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

Complete basis set, the MP2 ab initio, and hybrid density functional theory evaluation of ionization potential and electron affinity for PH, PH2, PHF, PF, and PF2

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00327-9 ◽

2000 ◽

Vol 507 (1-3) ◽

pp. 11-16 ◽

Author(s):

B.S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electron Affinity ◽

Density Functional ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Theory Evaluation ◽

Complete Basis Set ◽

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