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A B3LYP hybrid density functional theory study of structural properties, energies, and heats of formation for silicon-hydrogen compounds
Authors: Jursic, BS
Citation: Bs. Jursic, A B3LYP hybrid density functional theory study of structural properties, energies, and heats of formation for silicon-hydrogen compounds, J MOL ST-TH, 497, 2000, pp. 65-73
Complete basis set, G1, G2, G2MP2, and density functional theory computational studies of the lowest energy triplet potential energy surface for acetylene-vinylidene rearrangement
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set, G1, G2, G2MP2, and density functional theory computational studies of the lowest energy triplet potential energy surface for acetylene-vinylidene rearrangement, J MOL ST-TH, 496, 2000, pp. 83-93
Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms, J MOL ST-TH, 496, 2000, pp. 207-212
Decarbonylation of tetrasubstituted barbituric acids as a versatile methodfor preparation of N,N ',2,2-tetrasubstituted malonamides
Authors: Jursic, BS
Citation: Bs. Jursic, Decarbonylation of tetrasubstituted barbituric acids as a versatile methodfor preparation of N,N ',2,2-tetrasubstituted malonamides, TETRAHEDR L, 41(28), 2000, pp. 5325-5328
Preparation of N-formamidinylamino acids from amino and formamidinesulfinic acids
Authors: Jursic, BS Neumann, D McPherson, A
Citation: Bs. Jursic et al., Preparation of N-formamidinylamino acids from amino and formamidinesulfinic acids, SYNTHESIS-S, (12), 2000, pp. 1656-1658
Complete basis set ab initio computational exploration of the lowest energy, unimolecular, triplet potential energy surface for triplet oxygen atom assisted acetylene rearrangement into vinylidene
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set ab initio computational exploration of the lowest energy, unimolecular, triplet potential energy surface for triplet oxygen atom assisted acetylene rearrangement into vinylidene, J PHYS CH A, 103(29), 1999, pp. 5773-5783
High level ab initio and density functional study of the CH+NO reaction product branching
Authors: Jursic, BS
Citation: Bs. Jursic, High level ab initio and density functional study of the CH+NO reaction product branching, J PHYS CH A, 103(12), 1999, pp. 1880-1885
Density functional theory and complete basis set ab initio computational study of five-, six-, seven- and eight-hydrogen coordinated carbon cations
Authors: Jursic, BS
Citation: Bs. Jursic, Density functional theory and complete basis set ab initio computational study of five-, six-, seven- and eight-hydrogen coordinated carbon cations, J CHEM R-S, (8), 1999, pp. 502-503
Hybrid density functional theory study of low reactivity of imidazol-2-ylidine toward insertion and addition reactions
Authors: Jursic, BS
Citation: Bs. Jursic, Hybrid density functional theory study of low reactivity of imidazol-2-ylidine toward insertion and addition reactions, J CHEM S P2, (8), 1999, pp. 1805-1809
Reliability of hybrid density theory - semiempirical approach for evaluation of bond dissociation energies
Authors: Jursic, BS
Citation: Bs. Jursic, Reliability of hybrid density theory - semiempirical approach for evaluation of bond dissociation energies, J CHEM S P2, (2), 1999, pp. 369-372
Governing organic reactions through secondary orbital interactions. Semiempirical and density functional theory study of catalyzed cycloaddition reactions between pyrrole and ether dienophiles
Authors: Jursic, BS
Citation: Bs. Jursic, Governing organic reactions through secondary orbital interactions. Semiempirical and density functional theory study of catalyzed cycloaddition reactions between pyrrole and ether dienophiles, J CHEM S P2, (2), 1999, pp. 373-378
Computational study of organized cycloaddition reactions with pyrrole moiety as a diene
Authors: Jursic, BS
Citation: Bs. Jursic, Computational study of organized cycloaddition reactions with pyrrole moiety as a diene, J CHEM S P2, (1), 1999, pp. 131-136
Complete basis set and gaussian computational study of bond dissociation energies, enthalpy of formation and rearrangement barriers for the XNO nitric oxide derivatives
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set and gaussian computational study of bond dissociation energies, enthalpy of formation and rearrangement barriers for the XNO nitric oxide derivatives, J MOL ST-TH, 492, 1999, pp. 35-43
Complete basis set ab initio exploring potential energy surface for triplet oxygen reaction with ethylene
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set ab initio exploring potential energy surface for triplet oxygen reaction with ethylene, J MOL ST-TH, 492, 1999, pp. 85-96
Complete basis set and Gaussian ab initio study of protonated isomers of borohydride anion
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set and Gaussian ab initio study of protonated isomers of borohydride anion, J MOL ST-TH, 492, 1999, pp. 97-103
Preference in formation of three-, five-, and six-membered rings in cyclization of the primary unsaturated radical studied with the hybrid density functional theory method
Authors: Jursic, BS
Citation: Bs. Jursic, Preference in formation of three-, five-, and six-membered rings in cyclization of the primary unsaturated radical studied with the hybrid density functional theory method, J MOL ST-TH, 492, 1999, pp. 285-291
Density functional theory investigation of the Si2H2 nonclassical and tetrahedron distorted structures
Authors: Jursic, BS
Citation: Bs. Jursic, Density functional theory investigation of the Si2H2 nonclassical and tetrahedron distorted structures, J MOL ST-TH, 491, 1999, pp. 1-9
Complete basis set and gaussian ab initio computational study of lithium and sodium insertion reactions with hydrogen molecule
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set and gaussian ab initio computational study of lithium and sodium insertion reactions with hydrogen molecule, J MOL ST-TH, 491, 1999, pp. 11-22
High level ab initio study of singlet and triplet cyclopropene and diazocyclopropene carbenes stability in comparison with stability of singlet and triple cyclopropenyl cation and anion
Authors: Jursic, BS
Citation: Bs. Jursic, High level ab initio study of singlet and triplet cyclopropene and diazocyclopropene carbenes stability in comparison with stability of singlet and triple cyclopropenyl cation and anion, J MOL ST-TH, 491, 1999, pp. 33-40
The complete basis set and gaussian ab initio computational investigation mono-, di- and tri-protonated borane and mono-, di-, tri-, and tetra-protonated diborane structures and energies
Authors: Jursic, BS
Citation: Bs. Jursic, The complete basis set and gaussian ab initio computational investigation mono-, di- and tri-protonated borane and mono-, di-, tri-, and tetra-protonated diborane structures and energies, J MOL ST-TH, 491, 1999, pp. 147-154
Computational study of the singlet cyclopropenyl and triplet cyclopropynylcations aromatic stabilization with Petersson's complete basis set ab initio approach
Authors: Jursic, BS
Citation: Bs. Jursic, Computational study of the singlet cyclopropenyl and triplet cyclopropynylcations aromatic stabilization with Petersson's complete basis set ab initio approach, J MOL ST-TH, 491, 1999, pp. 193-203
Complete basis set, Gaussian, and hybrid density functional theory evaluation of the proton affinities of water and ammonia
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set, Gaussian, and hybrid density functional theory evaluation of the proton affinities of water and ammonia, J MOL ST-TH, 490, 1999, pp. 1-6
Complete basis set ab initio computational study of three-dimensional aromaticity in highly symmetric hydrogen clusters
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set ab initio computational study of three-dimensional aromaticity in highly symmetric hydrogen clusters, J MOL ST-TH, 490, 1999, pp. 81-85
Exploring the lowest energy triplet potential energy surface for cyclic C4H4 isomers with the complete basis set ab initio method. Is the transformation of triafulvene into cyclobutadiene possible in their excited states?
Authors: Jursic, BS
Citation: Bs. Jursic, Exploring the lowest energy triplet potential energy surface for cyclic C4H4 isomers with the complete basis set ab initio method. Is the transformation of triafulvene into cyclobutadiene possible in their excited states?, J MOL ST-TH, 490, 1999, pp. 133-144
Complete basis set, Gaussian, and density functional theory study of the vinylidine-acetylene rearrangement
Authors: Jursic, BS
Citation: Bs. Jursic, Complete basis set, Gaussian, and density functional theory study of the vinylidine-acetylene rearrangement, THEOCHEM, 488, 1999, pp. 87-92
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