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- Morgan, LR; Rodgers, AH; LeBlanc, BW; Boue, SM; Yang, Y; Jursic, BS; Cole, RB

Anticancer properties for 4,4 '-dihydroxybenzophenone-2,4-dinitrophenylhydrazone (A-007)/3,7-diaminophenothiazin-5-ium double salts*BIOORGANIC & MEDICINAL CHEMISTRY LETTERS*

- Jalbout, AF; Swihart, MT; Jursic, BS

Potential energy surface for H2Si2 isomers explored with complete basis set ab initio method (vol 459, pg 221, 1999)*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Highlevel ab initio and hybrid density functional theory study of the energy profile for the (CO)-C-1+(CO+)-C-2 reaction*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Exploring the ground-state singlet potential energy surface for the H2C=CH2 -> H2C=C+H-2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Structures and properties of nitrogen derivatives of tetrahedrane*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS; Neumann, DM

Preparation of 5-formyl- and 5-acetylbarbituric acids, including the corresponding Schiff bases and phenylhydrazones*TETRAHEDRON LETTERS*

- Kobetic, R; Jursic, BS; Bonnette, S; Tsai, JSC; Salvatore, SJ

Study of the lorazepam: cyclodextrin inclusion complexes using electrospray ionization mass spectrometry*TETRAHEDRON LETTERS*

- Jursic, BS; Neumann, DM

Reductive C-alkylation of barbituric acid derivatives with carbonyl compounds in the presence of platinum and palladium catalysts*TETRAHEDRON LETTERS*

- Jursic, BS; Neumann, D

Preparation of N-acyl derivatives of amino acids from acyl chlorides and amino acids in the presence of cationic surfactants. A variation of the Schotten-Baumann method of benzoylation of amino acids*SYNTHETIC COMMUNICATIONS*

- Jursic, BS

A simple method for knoevenagel condensation of alpha,beta-conjugated and aromatic aldehydes with barbituric acid*JOURNAL OF HETEROCYCLIC CHEMISTRY*

- Jursic, BS

Response to comment on "High-level ab initio and density functional study of the CH plus NO reaction product branching"*JOURNAL OF PHYSICAL CHEMISTRY A*

- Jursic, BS

One- and three-parameter density functional theory and high level ab initio theory study of the CH+CH disproportionation reaction*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Structural, energetic, and vibrational features of azacubanes as energeticmaterials studied with density functional theory methods*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set investigation of the formation of the magnesium cation through magnesium atom interactions with molecular oxygen cation in gas phase*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Density functional theory and complete basis set ab initio computational study of the molecular interaction between the magnesium atom and nitrogen oxide cation: is the nitrogen oxide cation responsible for higher magnesium cation/atom ratio in the Earth's upper atmosphere?*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

B.S. Jursic, "Density functional theory and complete basis set ab initio computational study of the molecular interaction between the magnesium atom and nitrogen oxide cation: is the nitrogen oxide cation responsible for higher magnesium cation/atom ratio in the Earth's upper atmosphere?",*J MOL ST-TH*, 528, 2000, pp. 75-83 - Jursic, BS

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*

- Jursic, BS

Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Density functional theory study of multiprotonated BH5*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Determining the stability of three-carbon carbocations and carbanions through computing ionization energies, electron affinities and frontier molecular orbital energy gaps for corresponding radicals, cations and anions*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set ab initio computational study of triplet oxygen atom reaction with ethane*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Computing the heat of formation for cubane and tetrahedrane with density functional theory and complete basis set ab initio methods*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Computing transition state structure and estimating reaction barriers withcomplete basis set ab initio method*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set and gaussian computational study of dissociative recombination process of the cyanogen ion (CN+)*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Theoretical investigation of structures and energies of the protonated methane radical cation and ethane*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Exploring aromatic character of three-dimensional hydrogen cluster with the B3LYP hybrid density functional theory method*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

A B3LYP hybrid density functional theory study of structural properties, energies, and heats of formation for silicon-hydrogen compounds*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set, G1, G2, G2MP2, and density functional theory computational studies of the lowest energy triplet potential energy surface for acetylene-vinylidene rearrangement*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

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*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Decarbonylation of tetrasubstituted barbituric acids as a versatile methodfor preparation of N,N ',2,2-tetrasubstituted malonamides*TETRAHEDRON LETTERS*

- Jursic, BS; Neumann, D; McPherson, A

Preparation of N-formamidinylamino acids from amino and formamidinesulfinic acids*SYNTHESIS-STUTTGART*

- Jursic, BS

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*JOURNAL OF PHYSICAL CHEMISTRY A*

- Jursic, BS

High level ab initio and density functional study of the CH+NO reaction product branching*JOURNAL OF PHYSICAL CHEMISTRY A*

- Jursic, BS

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-S*

- Jursic, BS

Hybrid density functional theory study of low reactivity of imidazol-2-ylidine toward insertion and addition reactions*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Jursic, BS

Reliability of hybrid density theory - semiempirical approach for evaluation of bond dissociation energies*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Jursic, BS

Governing organic reactions through secondary orbital interactions. Semiempirical and density functional theory study of catalyzed cycloaddition reactions between pyrrole and ether dienophiles*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Jursic, BS

Computational study of organized cycloaddition reactions with pyrrole moiety as a diene*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Jursic, BS

Complete basis set and gaussian computational study of bond dissociation energies, enthalpy of formation and rearrangement barriers for the XNO nitric oxide derivatives*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set ab initio exploring potential energy surface for triplet oxygen reaction with ethylene*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set and Gaussian ab initio study of protonated isomers of borohydride anion*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

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*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Density functional theory investigation of the Si2H2 nonclassical and tetrahedron distorted structures*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set and gaussian ab initio computational study of lithium and sodium insertion reactions with hydrogen molecule*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

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*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

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*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Computational study of the singlet cyclopropenyl and triplet cyclopropynylcations aromatic stabilization with Petersson's complete basis set ab initio approach*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set, Gaussian, and hybrid density functional theory evaluation of the proton affinities of water and ammonia*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set ab initio computational study of three-dimensional aromaticity in highly symmetric hydrogen clusters*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

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?*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set, Gaussian, and density functional theory study of the vinylidine-acetylene rearrangement*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Complete basis set ab initio study of potential energy surfaces of the dissociation recombination reaction HCNH++e(-)*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Complete basis set and ab initio computational study of hydronium ion addition to ethylene as an example of acid interactions with unsaturated hydrocarbons*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Density functional theory and complete basis set ab initio evaluation of proton affinity for some selected chemical systems*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Aromaticity of simple hydrocarbons evaluated through computing isodesmic energies, rings bond order uniformity, and HOMO-LUMO energy gaps*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Theoretical study of the atomization energy and geometry of sulfur dioxideand sulfur monoxide*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Theoretical study of the fluorine effect on the methylene insertion reaction in the hydrogen molecule, hydrogen fluoride, and the fluorine molecule*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

High level ab initio and density functional theory study of bond dissociation energy and enthalpy of formation for hypochloric and hypobromic acids*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Gaussian, complete basis set, and density functional theory methods evaluation of the electron affinity for BO, B, and O*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Complete basis set, gaussian and density functional theory study of molecular aggregates of beryllium hydride and boron hydride as a chain terminatedin the polymerization of beryllium hydride*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Study of the water-methanol dimer with gaussian and complete basis set ab initio, and density functional theory methods*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Finding, optimization, and verification of transition state structures with semi-empirical and ab-initio computational methods*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

The ionization potential and electron affinity of PF and PF2*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Density functional theory and quadratic complete basis set ab initio studies of the HNSi to HSiN isomerization and hydrogen insertion reactions with further isomerizations of the insertion products*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Density functional theory investigation of physical properties of the OCCNradical and the cation*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

The inertia principle and implementation in the cycloaddition reaction with aromatic heterocycles performed with AM1 semiempirical and density functional theory study*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Potential energy surface for H2Si2 isomer explored with complete basis setab initio method*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Energetic and structural properties of silicon dicarbides calculated with complete basis set and hybrid density functional theory methods*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Jursic, BS

Hybrid density functional theory study of hydrogen cluster aromaticity by computing their relative energies and magnetic properties*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Jursic, BS

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*

- Jursic, BS

High-level ab initio computational study of acetylene radical cation and anion decomposition process*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Jursic, BS

High-level ab initio computational study of doublet and quartet nitrogen reaction with methane*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Jursic, BS

Density functional theory exploring the HONO potential energy surface*CHEMICAL PHYSICS LETTERS*

- JURSIC BS

COMPLETE BASIS-SET AB-INITIO COMPUTATIONAL STUDY OF IONIZATION-POTENTIAL, ELECTRON-AFFINITY AND THE C-F BOND-DISSOCIATION ENERGY FOR PERFLUORINATED METHANE DERIVATIVES*Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print))*

- JURSIC BS

COMPUTATIONAL STUDIES OF BOND-DISSOCIATION ENERGIES, IONIZATION-POTENTIALS, AND HEAT OF FORMATION FOR NH AND NH- ARE HYBRID DENSITY-FUNCTIONAL THEORY METHODS AS ACCURATE AS QUADRATIC COMPLETE BASIS-SET AND GAUSSIAN-2 AB-INITIO METHODS( )*Theoretical chemistry accounts*

B.S. Jursic, "COMPUTATIONAL STUDIES OF BOND-DISSOCIATION ENERGIES, IONIZATION-POTENTIALS, AND HEAT OF FORMATION FOR NH AND NH- ARE HYBRID DENSITY-FUNCTIONAL THEORY METHODS AS ACCURATE AS QUADRATIC COMPLETE BASIS-SET AND GAUSSIAN-2 AB-INITIO METHODS( )",*Theoretical chemistry accounts*, 99(3), 1998, pp. 171-174 - Jursic, BS

High level ab initio and density functional theory study of bond selectivedissociation of CH3SH and CH3CH2SH radical cations*THEORETICAL CHEMISTRY ACCOUNTS*

- JURSIC BS

COMPLETE BASIS-SET AB-INITIO STUDY OF THE CH INSERTION REACTION WITH WATER, AMMONIA, AND HYDROGEN-FLUORIDE*The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory*

- JURSIC BS

COMPETE BASIS-SET AB-INITIO STUDY OF MONOCOMPLEXATION OF ALUMINUM WITH H2O, NH3, AND HF*Chemical physics*

- JURSIC BS

STRUCTURAL-PROPERTIES AND VIBRATIONAL-SPECTRA OF AL2H2 CLUSTERS AS EVALUATED WITH DENSITY-FUNCTIONAL THEORY METHODS*Journal of molecular structure. Theochem*

- JURSIC BS

HIGH-LEVEL OF AB-INITIO AND HYBRID DENSITY-FUNCTIONAL THEORY STUDY OFELECTRON-AFFINITIES FOR SOME MULTI-SPIN DIATOMIC-MOLECULES*Journal of molecular structure. Theochem*

- JURSIC BS

REACTIVITY-SELECTIVITY PRINCIPLE IN SUBSTITUTED CYCLOBUTENE RING-OPENING COMPUTED WITH DENSITY-FUNCTIONAL THEORY METHODS*Journal of molecular structure. Theochem*

- JURSIC BS

A DENSITY-FUNCTIONAL THEORY EVALUATION OF THE IONIZATION ENERGIES OF ALKANES, CYCLOALKANES AND THEIR UNSATURATED ANALOGS*Journal of molecular structure. Theochem*

- JURSIC BS

1,3,4-OXADIAZOLES AS DIENES IN DIELS-ALDER REACTIONS STUDIED WITH AM1SEMIEMPIRICAL AND HYBRID DENSITY-FUNCTIONAL METHODS - ARE 1,3,4-OXADIAZOLES PRACTICAL SYNTHONES FOR THE PREPARATION OF VALUABLE ORGANIC MATERIALS*Journal of molecular structure. Theochem*

- JURSIC BS

A QUADRATIC COMPLETE BASIS-SET COMPUTATIONAL STUDY OF MONO-LIGAND PHOSPHORUS CATION CLUSTERS WITH THE FIRST AND 2ND ROW ELEMENT HYDRIDES*Journal of molecular structure. Theochem*

- JURSIC BS

HIGH-LEVEL AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDY OF MOLECULAR-COMPLEXES BETWEEN ALUMINUM CATION AND MOLECULAR NITROGEN*Journal of molecular structure. Theochem*

- JURSIC BS

COMPUTATIONAL STUDY OF WATER AND AMMONIA DIMERS WITH DENSITY-FUNCTIONAL THEORY METHODS*Journal of molecular structure. Theochem*

- JURSIC BS

AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDIES OF THE GAS-PHASE HYDROGEN-FLUORIDE ADDITION TO ETHYLENE - AN EXAMPLE OF CATALYTIC EFFECT FROM A 2ND MOLECULE OF THE REAGENT*Journal of molecular structure. Theochem*

- JURSIC BS

HYDROGEN RADICAL AND HYDROXYL RADICAL HYDROGEN ABSTRACTION REACTION FROM FORMYL FLUORIDE STUDIED WITH HYBRID DENSITY-FUNCTIONAL THEORY METHODS*Journal of molecular structure. Theochem*

- JURSIC BS

HIGH-LEVEL OF AB-INITIO AND DENSITY-FUNCTIONAL THEORY COMPUTATIONAL STUDY OF STRUCTURAL AND ENERGETIC PROPERTIES OF TETRAFLUOROHYDRAZINE ROTAMERS*Journal of molecular structure. Theochem*

- JURSIC BS

HYBRID DENSITY-FUNCTIONAL THEORY METHOD STUDY OF THE LOWEST POTENTIAL-ENERGY SURFACE FOR THE O(P-3)-]OH(CHI(2)PI)+CL(P-2) REACTION(HCL(CHI(1)SIGMA(+)))*Journal of molecular structure. Theochem*

- JURSIC BS

CALCULATION OF IONIZATION-ENERGY OF ALKYL RADICALS BY HYBRID DENSITY-FUNCTIONAL THEORY METHODS*Journal of molecular structure. Theochem*

- JURSIC BS

AB-INITIO AND DENSITY-FUNCTION THEORY COMPUTATIONAL STUDIES OF THE CH4-]CH3+H-2 REACTION(H)*Journal of molecular structure. Theochem*

- JURSIC BS

COMPUTING HEATS OF FORMATION FROM CBS-Q TOTAL ENERGIES AND THE EXPERIMENTAL HEATS OF VAPORIZATION OF GRAPHITE AND RHOMBIC SULFUR*Journal of molecular structure. Theochem*

- JURSIC BS

AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDIES OF THE POTENTIAL-ENERGY SURFACE OF THE LINC-]LICN ISOMERIZATION*Journal of molecular structure. Theochem*

- JURSIC BS

THE HYDROGEN ABSTRACTION FROM ETHANE WITH A HYDROGEN RADICAL AS EXAMINED WITH AB-INITIO AND DENSITY-FUNCTIONAL THEORY METHODS*Journal of molecular structure. Theochem*

- JURSIC BS

AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDY OF THE CYANIDE RADICAL HYDROGEN ABSTRACTION FROM HYDROGEN MOLECULES*Journal of molecular structure. Theochem*

- JURSIC BS

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*

- JURSIC BS

CAN CH CATIONS AND NOBEL GASES FORM STABLE-CHEMICAL SYSTEMS - THE DENSITY-FUNCTIONAL THEORY AND AB-INITIO STUDIES OF THE STABILITY OF CHHE+AND CHHE2+*Journal of molecular structure. Theochem*

- JURSIC BS

EXPLORING THE POTENTIAL-ENERGY SURFACE FOR THE H-2-]H+H-2 REACTION WITH AB-INITIO AND DENSITY-FUNCTIONAL THEORY METHODS(H)*Journal of molecular structure. Theochem*

- JURSIC BS

A DENSITY-FUNCTIONAL THEORY STUDY OF THE PROTON ABSTRACTION FROM METHANE WITH TRIPLET OXYGEN - AN EXAMPLE OF A VERY DIFFICULT COMPUTATIONALPROBLEM*Journal of molecular structure. Theochem*

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Documento generato il 26/01/21 alle ore 14:07:43