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La ricerca find articoli where soggetti phrase all words 'RESONANCE ENERGIES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 196 riferimenti
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    1. Schleyer, PV; Manoharan, M; Jiao, HJ; Stahl, F
      The acenes: Is there a relationship between aromatic stabilization and reactivity?

      ORGANIC LETTERS
    2. Zhang, H; Smith, SC
      Lanczos subspace filter diagonalization: Homogeneous recursive filtering and a low-storage method for the calculation of matrix elements

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Lepetit, C; Godard, C; Chauvin, R
      Aromaticity and homoaromaticity of annulene ring carbomers

      NEW JOURNAL OF CHEMISTRY
    4. Aihara, J
      B-13(+) is highly aromatic

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Gutman, I
      A simple (n,m)-type estimate of the total pi-electron energy

      INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
    6. Kotelevskii, SI; Prezhdo, OV
      Aromaticity indices revisited: refinement and application to certain five-membered ring heterocycles

      TETRAHEDRON
    7. Li, SM; Li, GH; Guo, H
      A single Lanczos propagation method for calculating transition amplitudes.III. S-matrix elements with a complex-symmetric Hamiltonian

      JOURNAL OF CHEMICAL PHYSICS
    8. Einfeldt, S; Heinke, H; Kirchner, V; Hommel, D
      Strain relaxation in AlGaN/GaN superlattices grown on GaN

      JOURNAL OF APPLIED PHYSICS
    9. Yin, P; Chen, XY; Li, CD; Xin, XQ
      Structure and stability of X4Y4H4 (XY = CC, BN)

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    10. Sommerfeld, T; Santra, R
      Efficient method to perform CAP/CI calculations for temporary anions

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    11. Aihara, J
      Aromatic character of deltahedral borane dianions revisited

      INORGANIC CHEMISTRY
    12. Masui, H
      Metalloaromaticity

      COORDINATION CHEMISTRY REVIEWS
    13. Mil'nikov, GV; Nakamura, H; Horacek, J
      Stable and efficient evaluation of Green's function in scattering problem

      COMPUTER PHYSICS COMMUNICATIONS
    14. Mitchell, RH
      Measuring aromaticity by NMR

      CHEMICAL REVIEWS
    15. Katritzky, AR; Jug, K; Oniciu, DC
      Quantitative measures of aromaticity for mono-, bi-, and tricyclic penta- and hexaatomic heteroaromatic ring systems and their interrelationships

      CHEMICAL REVIEWS
    16. Shaik, S; Shurki, A; Danovich, D; Hiberty, PC
      A different story of pi-delocalization - The distortivity of pi-electrons and its chemical manifestations

      CHEMICAL REVIEWS
    17. Stamatiadis, S; Farantos, SC; Keller, HM; Schinke, R
      Saddle-node states in the spectra of HCO and DCO: a periodic orbit classification of vibrational levels

      CHEMICAL PHYSICS LETTERS
    18. Aihara, J
      Kinetic stability of carbon cages in non-classical metallofullerenes

      CHEMICAL PHYSICS LETTERS
    19. Warner, PM; Jones, GB
      Butalene and related compounds: Aromatic or antiaromatic?

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    20. Shea, KM; Lee, KL; Danheiser, RL
      Synthesis and properties of 9-alkyl- and 9-arylcyclopenta[a]phenalenes

      ORGANIC LETTERS
    21. Giambiagi, M; de Giambiagi, MS; Silva, CDD; de Figueiredo, AP
      Multicenter bond indices as a measure of aromaticity

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    22. Aihara, J
      Correlation found between the HOMO-LUMO energy separation and the chemicalreactivity at the most reactive site for isolated-pentagon isomers of fullerenes

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    23. Melrose, MP
      The equivalence of bond-energy schemes and the determination of resonance energies

      THEORETICAL CHEMISTRY ACCOUNTS
    24. Huang, CL; Chien, V; Ni, CK; Kung, AH; Chen, IC
      State-resolved dynamics of dissociation of triplet acetaldehyde: Rate of appearance of fragment HCO and decay of excited states of parent molecule

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. Kirmse, B; Abel, B; Schwarzer, D; Grebenshchikov, SY; Schinke, R
      Nonexponential unimolecular decay of jet-cooled NO2: Comparison of time-resolved measurements and quantum mechanical calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    26. Sommerfeld, T
      Lifetimes of metastable dianions: CN22-, C-4(2-), and CO32-

      JOURNAL OF PHYSICAL CHEMISTRY A
    27. van Mourik, T; Dunning, TH; Peterson, KA
      Ab initio characterization of the HCOx (x = -1, 0, +1) species: Structures, vibrational frequencies, CH pond dissociation energies, and HCO ionization potential and electron affinity

      JOURNAL OF PHYSICAL CHEMISTRY A
    28. Guo, R; Zhao, XS
      CO product distribution in the unimolecular dissociation of HCO

      SCIENCE IN CHINA SERIES B-CHEMISTRY
    29. Mo, YR; Lin, MH; Wu, W; Zhang, QE
      The block-localized wavefunction method and its application

      ACTA CHIMICA SINICA
    30. Chesnut, DB; Bartolotti, LJ
      The pair density description of aromaticity in some substituted cyclopentadienyl systems: a comparison of AIM and ELF bonding descriptors

      CHEMICAL PHYSICS
    31. Chestnut, DB; Bartolotti, LJ
      The electron localization function description of aromaticity in five-membered rings

      CHEMICAL PHYSICS
    32. Wu, J; Jiang, YS
      The valence bond calculations for conjugated hydrocarbons having 24-28 pi-electrons

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    33. Aihara, J
      Kinetic instability of azafullerenes

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    34. 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
    35. Murray, JS; Abu-Awwad, F; Politzer, P
      Characterization of aromatic hydrocarbons by means of average local ionization energies on their molecular surfaces

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    36. Iyoda, M; Nakamura, N; Todaka, M; Ohtsu, S; Hara, K; Kuwatani, Y; Yoshida, M; Matsuyama, H; Sugita, M; Tachibana, H; Inoue, H
      Novel synthesis of hexaaryl[3]radialenes via dibromo[3]dendralenes

      TETRAHEDRON LETTERS
    37. Cao, H; Van Ornum, SG; Cook, JM
      The molybdenum-mediated tandem Pauson-Khand reaction. High yield entry into [5.5.5.5]tetracyclic systems

      TETRAHEDRON LETTERS
    38. Quinonero, D; Frontera, A; Ballester, P; Deya, PM
      A theoretical study of aromaticity in squaramide and oxocarbons

      TETRAHEDRON LETTERS
    39. Cyranski, MK; Stepien, BT; Krygowski, TM
      Global and local aromaticity of linear and angular polyacenes

      TETRAHEDRON
    40. Krygowski, TM; Cyranski, MK; Czarnocki, Z; Hafelinger, G; Katritzky, AR
      Aromaticity: A theoretical concept of immense practical importance

      TETRAHEDRON
    41. Van Ornum, SG; Bruendl, MM; Cao, H; Reddy, M; Grubisha, DS; Bennett, DW; Cook, JM
      Utility of the tandem Pauson-Khand reaction in the construction of tetracycles

      JOURNAL OF ORGANIC CHEMISTRY
    42. Venuti, M; Modelli, A
      Low-energy electron attachment to fused 1,4-cyclohexadiene rings by means of electron transmission spectroscopy and exponent stabilization calculations

      JOURNAL OF CHEMICAL PHYSICS
    43. Weiss, J; Schinke, R; Mandelshtam, VA
      Renner-Teller induced photodissociation of HCO in the first absorption band: Determination of linewidths for the (A)over-tilde(2)A '' K=0,1 states byfilter-diagonalization

      JOURNAL OF CHEMICAL PHYSICS
    44. Huang, CL; Chien, V; Chen, IC; Ni, CK; Kung, AH
      State-resolved dissociation dynamics of triplet acetaldehyde near the dissociation threshold to form CH3+HCO

      JOURNAL OF CHEMICAL PHYSICS
    45. Weiss, J; Hauschildt, J; Grebenshchikov, SY; Duren, R; Schinke, R; Koput, J; Stamatiadis, S; Farantos, SC
      Saddle-node bifurcations in the spectrum of HOCl

      JOURNAL OF CHEMICAL PHYSICS
    46. Konstantinova, EV; Diudea, MV
      The Wiener polynomial derivatives and other topological indices in chemical research

      CROATICA CHEMICA ACTA
    47. Yoshida, M; Aihara, J
      Validity of the weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes with up to 120 carbon atoms

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    48. Aihara, J
      Why are some polycyclic aromatic hydrocarbons extremely reactive?

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    49. Aihara, J
      Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes

      THEORETICAL CHEMISTRY ACCOUNTS
    50. Mo, Y; Peyerimhoff, SD
      Theoretical analysis of the internal rotation in aminoborane and borylphosphine

      THEORETICAL CHEMISTRY ACCOUNTS
    51. Aihara, J
      Reduced HOMO-LUMO gap as an index of kinetic stability for polycyclic aromatic hydrocarbons

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Aihara, J; Oe, S
      Weighted HOMO-LUMO energy separations for the polyene references of fullerenes with up to 100 carbon atoms

      FULLERENE SCIENCE AND TECHNOLOGY
    53. Aihara, J
      Kinetic instability of boron heterofullerenes

      FULLERENE SCIENCE AND TECHNOLOGY
    54. Chichibu, SF; Abare, AC; Mack, MP; Minsky, MS; Deguchi, T; Cohen, D; Kozodoy, P; Fleischer, SB; Keller, S; Speck, JS; Bowers, JE; Hu, E; Mishra, UK; Coldren, LA; DenBaars, SP; Wada, K; Sota, T; Nakamura, S
      Optical properties of InGaN quantum wells

      MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY
    55. 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
    56. Ishida, T; Oe, S; Aihara, J
      Raison d'etre of apparently antiaromatic 1,2-dithiin derivatives in nature

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    57. Lin, CD; Fan, GQ
      Algorithms for the count of linearly independent and minimal conjugated circuits in benzenoid hydrocarbons

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    58. Sugimoto, I; Shimada, R
      Effects of photo-excitation and organic vapor treatment on vapor sorption behavior of sputtered fluoropolymer films

      THIN SOLID FILMS
    59. Deniz, AA; Peters, KS; Snyder, GJ
      Experimental determination of the antiaromaticity of cyclobutadiene

      SCIENCE
    60. Suresh, CH; Gadre, SR
      Clar's aromatic sextet theory revisited via molecular electrostatic potential topography

      JOURNAL OF ORGANIC CHEMISTRY
    61. Callegari, A; Rebstein, J; Jost, R; Rizzo, TR
      State-to-state unimolecular reaction dynamics of HOCl near the dissociation threshold: The role of vibrations, rotations, and IVR probed by time- andeigenstate-resolved spectroscopy

      JOURNAL OF CHEMICAL PHYSICS
    62. Whittier, GS; Light, JC
      Quantum/classical time-dependent self-consistent field treatment of Ar+HCOinelastic and dissociative scattering

      JOURNAL OF CHEMICAL PHYSICS
    63. Gemperle, F; Gadea, FX
      Beyond Born-Oppenheimer spectroscopic study for the C state of LiH

      JOURNAL OF CHEMICAL PHYSICS
    64. Keller, HM; Schinke, R
      The unimolecular dissociation of HCO. IV. Variational calculation of Siegert states

      JOURNAL OF CHEMICAL PHYSICS
    65. Ichikawa, H; Yoshida, A; Kagawa, H; Aihara, J
      Interpretation of 'pi energy' and its linear additivity in polyenes

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    66. Aihara, J; Ishida, T
      Monocyclic heterocyclic biomolecules conform to the rule of topological charge stabilization

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    67. Ichikawa, H; Yoshida, A; Kagawa, H; Aihara, J
      A reason of linear additivity of 'pi energy' in polyenes

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    68. Aihara, J
      Theoretical prediction of isolable fullerene isomers

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    69. Santra, R; Cederbaum, LS; Meyer, HD
      Electronic decay of molecular clusters: non-stationary states computed by standard quantum chemistry methods

      CHEMICAL PHYSICS LETTERS
    70. Hauschildt, J; Weiss, J; Beck, C; Grebenshchikov, SY; Duren, R; Schinke, R; Koput, J
      Unimolecular dissociation of HOCl: unexpectedly broad distribution of rateconstants

      CHEMICAL PHYSICS LETTERS
    71. King, RA; Crawford, TD; Stanton, JF; Schaefer, HF
      Conformations of [10]annulene: More bad news for density functional theoryand second-order perturbation theory

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    72. YOSHIZAWA K; YAHARA K; TANAKA K; YAMABE T
      BANDGAP OSCILLATION IN POLYPHENANTHRENES

      JOURNAL OF PHYSICAL CHEMISTRY B
    73. CHICHIBU S; SOTA T; WADA K; NAKAMURA S
      EXCITON LOCALIZATION IN INGAN QUANTUM-WELL DEVICES

      Journal of vacuum science & technology. B, Microelectronics and nanometer structures processing, measurement and phenomena
    74. TOLSTIKHIN OI; OSTROVSKY VN; NAKAMURA H
      SIEGERT PSEUDOSTATE FORMULATION OF SCATTERING-THEORY - ONE-CHANNEL CASE

      Physical review. A
    75. SCHWENDNER P; BECK C; SCHINKE R
      LADDER CLIMBING AND MULTIPHOTON DISSOCIATION OF POLYATOMIC-MOLECULES EXCITED WITH SHORT PULSES - BASIC THEORY AND APPLICATIONS TO HCO

      Physical review. A
    76. SHUKLA D; WAN P
      PHOTOGENERATION OF ANTIAROMATIC 8-PI XANTHENIDE AND THIOXANTHENIDE (PI-EXCESSIVE) CARBANIONS VIA EXCITED-STATE CARBON ACID DEPROTONATION AND PHOTODECARBOXYLATION

      Journal of photochemistry and photobiology. A, Chemistry
    77. Aihara, J
      Stability of all molecular ions conceivable for C-60 and C-70

      JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
    78. HAAG R; SCHUNGEL FM; OHLHORST B; LENDVAI T; BUTENSCHON H; CLARK T; NOLTEMEYER M; HAUMANN T; BOESE R; DEMEIJERE A
      SYNTHESES, STRUCTURES, AND REACTIONS OF HIGHLY STRAINED DIHYDROACEPENTALENE AND TETRAHYDROACEPENTALENE DERIVATIVES

      Chemistry (Weinheim)
    79. CHESNUT DB
      DIFFERENTIAL RING PROTON NMR SHIELDINGS AND CYCLIC STABILIZATION ENERGIES

      Chemical physics
    80. STOLARCZYK LZ
      ON THE HIERARCHY OF PI-ELECTRON MODELS

      Polish Journal of Chemistry
    81. RANDIC M; ELBASIL S; NIKOLIC S; TRINAJSTIC N
      CLAR POLYNOMIALS OF LARGE BENZENOID SYSTEMS

      Journal of chemical information and computer sciences
    82. BIRD CW
      HETEROAROMATICITY - 12 - A GROUP ADDITIVITY METHOD FOR THE DERIVATIONOF DIAMAGNETIC SUSCEPTIBILITY ENHANCEMENTS OF AROMATIC-HYDROCARBONS AND AZINES

      Tetrahedron
    83. Ivanciuc, O
      Chemical graph polynomials. Part 4. Non-isomorphic graphs with identical acyclic polynomials

      REVUE ROUMAINE DE CHIMIE
    84. ZYWIETZ TK; JIAO HJ; SCHLEYER PVR; DEMEIJERE A
      AROMATICITY AND ANTIAROMATICITY IN OLIGOCYCLIC ANNELATED 5-MEMBERED RING-SYSTEMS

      Journal of organic chemistry
    85. MO YR; PEYERIMHOFF SD
      THEORETICAL-ANALYSIS OF ELECTRONIC DELOCALIZATION

      The Journal of chemical physics
    86. SERRANOANDRES L; FORSBERG N; MALMQVIST PA
      VIBRONIC STRUCTURE IN TRIATOMIC-MOLECULES - THE HYDROCARBON FLAME BANDS OF THE FORMYL RADICAL (HCO) - A THEORETICAL-STUDY

      The Journal of chemical physics
    87. BOHM MC; SCHUTT J; PHILIPP S
      NEW ASPECTS IN THE THEORY OF PI-ELECTRON SYSTEMS ON THE BASIS OF QUANTUM-STATISTICAL CONSIDERATIONS

      International journal of quantum chemistry
    88. SCHLEYER PV; NAJAFIAN K
      STABILITY AND 3-DIMENSIONAL AROMATICITY OF CLOSO-MONOCARBABORANE ANIONS, CBN-1HN-, AND CLOSO-DICARBORANES, C2BN-2HN

      Inorganic chemistry
    89. Schleyer, PV; Najafian, K; Mebel, AM
      The large closo-borane dianions, BnHn2- (n = 13-17) are aromatic, why are they unknown?

      INORGANIC CHEMISTRY
    90. MO YR; JIAO HJ; LING ZY; SCHLEYER PV
      APPLICATION OF THE ORBITAL DELETION PROCEDURE (ODP) TO PLANAR CARBOCATIONS

      Chemical physics letters
    91. SCHINKE R; BECK C; GREBENSHCHIKOV SY; KELLER HM
      UNIMOLECULAR DISSOCIATION - A STATE-SPECIFIC QUANTUM-MECHANICAL PERSPECTIVE

      Berichte der Bunsengesellschaft fur Physikalische Chemie
    92. CHICHIBU SF; ABARE AC; MINSKY MS; KELLER S; FLEISCHER SB; BOWERS JE; HU E; MISHRA UK; COLDREN LA; DENBAARS SP; SOTA T
      EFFECTIVE BAND-GAP INHOMOGENEITY AND PIEZOELECTRIC FIELD IN INGAN GANMULTIQUANTUM-WELL STRUCTURES/

      Applied physics letters
    93. DIAS JR
      STRONGLY SUBSPECTRAL CONJUGATED MOLECULAR-SYSTEMS - FROM SMALL MOLECULES TO INFINITELY LARGE PI-ELECTRONIC NETWORKS

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    94. MA J; LI SH; JIANG YS
      CAN THE LOW-LYING ELECTRONIC STATES OF BENZENOID HYDROCARBONS BE DESCRIBED BY THE SEMIEMPIRICAL VALENCE-BOND APPROACH

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    95. VOLOBUEV Y; NECOECHEA WC; TRUHLAR DG
      TUNNELING SPLITTINGS IN PREDISSOCIATED HF DIMER

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    96. NIMURA S; KIKUCHI O; OHANA T; YABE A; KONDO S; KAISE M
      EFFECTS OF ADDITIONAL LINKERS IN BIPHENYL-4,4'-DINITRENE ON THE LOW-LYING SINGLET-TRIPLET ENERGY-GAP AND ZERO-FIELD SPLITTING

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    97. MCCURDY CW; RESCIGNO TN; BYRUM D
      APPROACH TO ELECTRON-IMPACT IONIZATION THAT AVOIDS THE 3-BODY COULOMBASYMPTOTIC FORM

      Physical review. A
    98. RESCIGNO TN; BAERTSCHY M; BYRUM D; MCCURDY CW
      MAKING COMPLEX SCALING WORK FOR LONG-RANGE POTENTIALS

      Physical review. A
    99. KELLER HM; SCHINKE R
      UNIMOLECULAR DISSOCIATION OF HCO .3. COMPARISON OF CALCULATED AND MEASURED CO ROTATIONAL-STATE DISTRIBUTIONS

      Journal of the Chemical Society. Faraday transactions
    100. JOUANY C; TRINQUIER G
      ENHANCED CONJUGATION IN 1,4-DIGERMABUTADIENE

      Organometallics


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Documento generato il 17/01/21 alle ore 02:23:15