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La ricerca find articoli where authors phrase all words 'Jursic, BS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 220 riferimenti
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    1. 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
    2. 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
    3. 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
    4. 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
    5. Jursic, BS
      Structures and properties of nitrogen derivatives of tetrahedrane

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    6. Jursic, BS; Neumann, DM
      Preparation of 5-formyl- and 5-acetylbarbituric acids, including the corresponding Schiff bases and phenylhydrazones

      TETRAHEDRON LETTERS
    7. Kobetic, R; Jursic, BS; Bonnette, S; Tsai, JSC; Salvatore, SJ
      Study of the lorazepam: cyclodextrin inclusion complexes using electrospray ionization mass spectrometry

      TETRAHEDRON LETTERS
    8. Jursic, BS; Neumann, DM
      Reductive C-alkylation of barbituric acid derivatives with carbonyl compounds in the presence of platinum and palladium catalysts

      TETRAHEDRON LETTERS
    9. 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
    10. Jursic, BS
      A simple method for knoevenagel condensation of alpha,beta-conjugated and aromatic aldehydes with barbituric acid

      JOURNAL OF HETEROCYCLIC CHEMISTRY
    11. 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
    12. 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
    13. Jursic, BS
      Structural, energetic, and vibrational features of azacubanes as energeticmaterials studied with density functional theory methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    14. 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
    15. 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
    16. 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
    17. Jursic, BS
      Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    18. Jursic, BS
      Density functional theory study of multiprotonated BH5

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    19. 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
    20. Jursic, BS
      Complete basis set ab initio computational study of triplet oxygen atom reaction with ethane

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    21. 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
    22. Jursic, BS
      Computing transition state structure and estimating reaction barriers withcomplete basis set ab initio method

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

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    24. Jursic, BS
      Theoretical investigation of structures and energies of the protonated methane radical cation and ethane

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    25. Jursic, BS
      Exploring aromatic character of three-dimensional hydrogen cluster with the B3LYP hybrid density functional theory method

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    26. 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
    27. 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
    28. 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
    29. Jursic, BS
      Decarbonylation of tetrasubstituted barbituric acids as a versatile methodfor preparation of N,N ',2,2-tetrasubstituted malonamides

      TETRAHEDRON LETTERS
    30. Jursic, BS; Neumann, D; McPherson, A
      Preparation of N-formamidinylamino acids from amino and formamidinesulfinic acids

      SYNTHESIS-STUTTGART
    31. 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
    32. Jursic, BS
      High level ab initio and density functional study of the CH+NO reaction product branching

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. 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
    34. 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
    35. Jursic, BS
      Reliability of hybrid density theory - semiempirical approach for evaluation of bond dissociation energies

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    36. 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
    37. Jursic, BS
      Computational study of organized cycloaddition reactions with pyrrole moiety as a diene

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    38. 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
    39. Jursic, BS
      Complete basis set ab initio exploring potential energy surface for triplet oxygen reaction with ethylene

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    40. Jursic, BS
      Complete basis set and Gaussian ab initio study of protonated isomers of borohydride anion

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    41. 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
    42. Jursic, BS
      Density functional theory investigation of the Si2H2 nonclassical and tetrahedron distorted structures

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    43. 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
    44. 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
    45. 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
    46. 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
    47. 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
    48. Jursic, BS
      Complete basis set ab initio computational study of three-dimensional aromaticity in highly symmetric hydrogen clusters

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    49. 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
    50. Jursic, BS
      Complete basis set, Gaussian, and density functional theory study of the vinylidine-acetylene rearrangement

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

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    52. 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
    53. 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
    54. 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
    55. Jursic, BS
      Theoretical study of the atomization energy and geometry of sulfur dioxideand sulfur monoxide

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    56. 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
    57. 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
    58. 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
    59. 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
    60. 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
    61. Jursic, BS
      Finding, optimization, and verification of transition state structures with semi-empirical and ab-initio computational methods

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    62. Jursic, BS
      The ionization potential and electron affinity of PF and PF2

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    63. 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
    64. Jursic, BS
      Density functional theory investigation of physical properties of the OCCNradical and the cation

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    65. 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
    66. 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
    67. Jursic, BS
      Potential energy surface for H2Si2 isomer explored with complete basis setab initio method

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    68. 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
    69. Jursic, BS
      Hybrid density functional theory study of hydrogen cluster aromaticity by computing their relative energies and magnetic properties

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    70. 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
    71. Jursic, BS
      High-level ab initio computational study of acetylene radical cation and anion decomposition process

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    72. Jursic, BS
      High-level ab initio computational study of doublet and quartet nitrogen reaction with methane

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    73. Jursic, BS
      Density functional theory exploring the HONO potential energy surface

      CHEMICAL PHYSICS LETTERS
    74. 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))
    75. 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
    76. Jursic, BS
      High level ab initio and density functional theory study of bond selectivedissociation of CH3SH and CH3CH2SH radical cations

      THEORETICAL CHEMISTRY ACCOUNTS
    77. 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
    78. JURSIC BS
      COMPETE BASIS-SET AB-INITIO STUDY OF MONOCOMPLEXATION OF ALUMINUM WITH H2O, NH3, AND HF

      Chemical physics
    79. JURSIC BS
      STRUCTURAL-PROPERTIES AND VIBRATIONAL-SPECTRA OF AL2H2 CLUSTERS AS EVALUATED WITH DENSITY-FUNCTIONAL THEORY METHODS

      Journal of molecular structure. Theochem
    80. 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
    81. JURSIC BS
      REACTIVITY-SELECTIVITY PRINCIPLE IN SUBSTITUTED CYCLOBUTENE RING-OPENING COMPUTED WITH DENSITY-FUNCTIONAL THEORY METHODS

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

      Journal of molecular structure. Theochem
    83. 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
    84. 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
    85. 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
    86. JURSIC BS
      COMPUTATIONAL STUDY OF WATER AND AMMONIA DIMERS WITH DENSITY-FUNCTIONAL THEORY METHODS

      Journal of molecular structure. Theochem
    87. 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
    88. 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
    89. 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
    90. 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
    91. JURSIC BS
      CALCULATION OF IONIZATION-ENERGY OF ALKYL RADICALS BY HYBRID DENSITY-FUNCTIONAL THEORY METHODS

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

      Journal of molecular structure. Theochem
    93. 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
    94. JURSIC BS
      AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDIES OF THE POTENTIAL-ENERGY SURFACE OF THE LINC-]LICN ISOMERIZATION

      Journal of molecular structure. Theochem
    95. 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
    96. JURSIC BS
      AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDY OF THE CYANIDE RADICAL HYDROGEN ABSTRACTION FROM HYDROGEN MOLECULES

      Journal of molecular structure. Theochem
    97. 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
    98. 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
    99. 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
    100. 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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