Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

Ab Initio ◽

Density Functional ◽

Open Shell ◽

Functional Theory ◽

Bond Dissociation ◽

Singlet Diradicals ◽

Dissociation Curves

Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)62:3<291::aid-qua7>3.0.co;2-r ◽

1997 ◽

Vol 62 (3) ◽

pp. 291-296 ◽

Cited By ~ 62

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Functional Theory ◽

Bond Dissociation

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

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Cited By ~ 6

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

Density functional theory and ab initio study of bond dissociation energy for peroxonitrous acid and peroxyacetyl nitrate

10.1016/s0166-1280(97)80001-y ◽

1996 ◽

Vol 370 (1) ◽

pp. 65-69 ◽

Cited By ~ 39

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Ab Initio Study ◽

Peroxyacetyl Nitrate ◽

Functional Theory ◽

Bond Dissociation

Erratum to “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” [J. Mol. Struct. (Theochem) 546 (2001) 89–97]

10.1016/s0166-1280(02)00315-9 ◽

2002 ◽

Vol 594 (1-2) ◽

pp. 127

Author(s):

Abraham F Jalbout ◽

Fouad N Jalbout ◽

Hadi Y Alkahby

Keyword(s):

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

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 ◽

Cited By ~ 4

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Dimethyl Ether ◽

Density Functional ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies ◽

Theory Evaluation ◽

High Level

Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)59:6<495::aid-qua7>3.0.co;2-t ◽

1996 ◽

Vol 59 (6) ◽

pp. 495-501 ◽

Cited By ~ 51

Author(s):

Branko S. Jursic ◽

Robin M. Martin

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies

High level ab initio and density functional theory study of bond dissociation energy and enthalpy of formation for hypochloric and hypobromic acids

10.1016/s0166-1280(98)00491-6 ◽

1999 ◽

Vol 467 (2) ◽

pp. 173-179 ◽

Cited By ~ 2

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Enthalpy Of Formation ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bond Dissociation ◽

High Level

Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

The Journal of Organic Chemistry ◽

10.1021/jo301612a ◽

2012 ◽

Vol 77 (22) ◽

pp. 10093-10104 ◽

Cited By ~ 15

Author(s):

Elyas Nazarparvar ◽

Mansour Zahedi ◽

Erik Klein

Keyword(s):

Hydrogen Bonds ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

Intramolecular Hydrogen Bonds ◽

Bond Dissociation ◽

Resveratrol Derivatives ◽

Intramolecular Hydrogen

Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109390 ◽

2021 ◽

Vol 184 ◽

pp. 109390

Author(s):

Fan Zhang ◽

Cem Örnek ◽

Min Liu ◽

Timo Müller ◽

Ulrich Lienert ◽

...

Keyword(s):

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculation ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

Journal of Chemical Research ◽

10.1177/174751989902300824 ◽

1999 ◽

Vol 23 (8) ◽

pp. 502-503

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Density Functional ◽

Computational Study ◽

Basis Set ◽

Functional Theory ◽

Complete Basis ◽

Complete Basis Set ◽

High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.