High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics:  NO2and HONO Elimination from Dimethylnitramine

Ab Initio ◽

Density Functional ◽

Combustion Reaction ◽

Functional Theory ◽

Theory Evaluation ◽

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 ◽

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

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 ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

H-atom product channels in the photodissociation of CH3F and CH3Cl: a density functional theory and high level ab initio study

10.1016/s0166-1280(02)00312-3 ◽

2002 ◽

Vol 618 (1-2) ◽

pp. 35-40 ◽

Cited By ~ 3

Author(s):

A.F Jalbout

Keyword(s):

Ab Initio ◽

Density Functional ◽

Ab Initio Study ◽

Functional Theory ◽

High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

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 ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dissociation Energies ◽

High Level ◽

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

10.1016/s0166-1280(99)00327-9 ◽

2000 ◽

Vol 507 (1-3) ◽

pp. 11-16 ◽

Cited By ~ 11

Author(s):

B.S Jursic

Keyword(s):

Ab Initio ◽

Electron Affinity ◽

Density Functional ◽

Basis Set ◽

Functional Theory ◽

Theory Evaluation ◽

Complete Basis Set ◽

High level of ab initio and hybrid density functional theory study of electron affinities for some multi-spin diatomic molecules

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 ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Level ◽

Prediction of the structures and vibrational frequencies of oxywater and 1- and 2-hydrotrioxy by the study of oxyhydrogen species, using density functional theory and high level ab initio methods

Molecular Physics ◽

10.1080/00268979650027270 ◽

1996 ◽

Vol 87 (4) ◽

pp. 945-959 ◽

Cited By ~ 9

Author(s):

MARK A. VINCENT

Keyword(s):

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Ab Initio Methods ◽

Functional Theory ◽

The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.2828369 ◽

2008 ◽

Vol 128 (4) ◽

pp. 044313 ◽

Cited By ~ 22

Author(s):

Mark A. Vincent ◽

Ian H. Hillier ◽

Claudio A. Morgado ◽

Neil A. Burton ◽

Xiao Shan

Keyword(s):

Ab Initio ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Theory Calculations ◽

Binding Energies ◽

Van Der Waals Complexes ◽

Functional Theory ◽

High level ab initio and density functional theory calculations of the dissociation energies, ionization energies, geometrical variations, and vibrational modes of ground and excited CO2, CO2+, and CO22+

International Journal of Quantum Chemistry ◽

10.1002/qua.10020 ◽

2002 ◽

Vol 86 (6) ◽

pp. 541-568 ◽

Cited By ~ 15

Author(s):

Abraham F. Jalbout

Keyword(s):

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Modes ◽

Functional Theory ◽

Ionization Energies ◽

Dissociation Energies ◽