Catalogo Articoli (Spogli Riviste)

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La ricerca find articoli where soggetti phrase all words 'CONJUGATED HYDROCARBONS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 52 riferimenti
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    1. Langley, CH; Lii, JH; Allinger, NL
      Molecular mechanics (MM4) calculations on carbonyl compounds part I: Aldehydes

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    2. Langley, CH; Lii, JH; Allinger, NL
      Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    3. Langley, CH; Lii, JH; Allinger, NL
      Molecular mechanics calculations on carbonyl compounds. III. Cycloketones

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    4. Langley, CH; Lii, JH; Allinger, NL
      Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    5. Dias, JR
      Further developments in determining the number of resonance structures in benzenoid free radicals: Analytical expressions and elementary substructures

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    6. Cook, MJ; Wilson, MR
      Development of an all-atom force field for the simulation of liquid crystal molecules in condensed phases (LCFF)

      MOLECULAR CRYSTALS AND LIQUID CRYSTALS
    7. Robb, MA; Garavelli, M; Olivucci, M; Bernardi, F
      A computational strategy for organic photochemistry

      REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15
    8. Rousseau, E; Mathieu, D
      Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    9. Allinger, NL; Durkin, KA
      Van der Waals effects between hydrogen and first-row atoms in molecular mechanics (MM3/MM4)

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    10. Wu, J; Jiang, YS
      The valence bond calculations for conjugated hydrocarbons having 24-28 pi-electrons

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    11. Gineityte, V
      The rebonding effect in hydrocarbons as a quantum-chemical analogue of theclassical concept of conjugation

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    12. Dias, JR
      Two-dimensional arrays in the analysis of trends in series of molecules: Strongly subspectral molecular graphs, formula periodic tables, and number of resonance structures

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    13. Bytautas, L; Klein, DJ
      Formula periodic table for the isomer classes of acyclic hydrocarbons - Enumerative and asymptotic characteristics

      CROATICA CHEMICA ACTA
    14. Klein, DJ; Schmalz, TG; Bytautas, L
      Chemical sub-structural cluster expansions for molecular properties

      SAR AND QSAR IN ENVIRONMENTAL RESEARCH
    15. Chen, RS; Cyvin, SJ; Cyvin, B
      Fixed bonds in indacenoids

      POLYCYCLIC AROMATIC COMPOUNDS
    16. van Veggel, FCJM; Reinhoudt, DN
      New, accurate Lennard-Jones parameters for trivalent lanthanide ions, tested on [18]crown-6

      CHEMISTRY-A EUROPEAN JOURNAL
    17. Blomqvist, J; Ahjopalo, L; Mannfors, B; Pietila, LO
      Studies on aliphatic polyesters I: Ab initio, density functional and forcefield studies of esters with one carboxyl group

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    18. Gineityte, V
      Application of the non-canonical method of molecular orbitals for investigation of electronic structures of conjugated hydrocarbons

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    19. Deniz, AA; Peters, KS; Snyder, GJ
      Experimental determination of the antiaromaticity of cyclobutadiene

      SCIENCE
    20. Yoshizawa, K; Tachibana, M; Yamabe, T
      The B-1u and B-2u vibrational modes causing a D-6h to D-3h transition in benzene and in [18]- and [30]annulenes

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    21. Wu, J; Jiang, YS
      Optimization of basis sets in valence bond calculations

      CHEMICAL PHYSICS LETTERS
    22. SUN H
      COMPASS - AN AB-INITIO FORCE-FIELD OPTIMIZED FOR CONDENSED-PHASE APPLICATIONS - OVERVIEW WITH DETAILS ON ALKANE AND BENZENE COMPOUNDS

      JOURNAL OF PHYSICAL CHEMISTRY B
    23. TOYOTA A; KOSEKI S
      AB-INITIO MCSCF STUDY ON ELECTRONICALLY EXCITED SINGLET-STATES OF FULVALENE SYSTEMS - ENERGY COMPONENT ANALYSIS OF THE PSEUDO-JAHN-TELLER EFFECT

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    24. NORRBY PO; LILJEFORS T
      AUTOMATED MOLECULAR MECHANICS PARAMETERIZATION WITH SIMULTANEOUS UTILIZATION OF EXPERIMENTAL AND QUANTUM-MECHANICAL DATA

      Journal of computational chemistry
    25. MILLEFIORI S; ALPARONE A
      AB-INITIO AND DENSITY-FUNCTIONAL THEORY CALCULATIONS OF THE DIPOLE POLARIZABILITIES OF ETHENE, BENZENE AND NAPHTHALENE

      Journal of molecular structure. Theochem
    26. BYTAUTAS L; KLEIN DJ
      CHEMICAL COMBINATORICS FOR ALKANE-ISOMER ENUMERATION AND MORE

      Journal of chemical information and computer sciences
    27. MORITA N; KURITA M; SAITO K; KINJO M; ITO S; ASAO T; UENO M; SATO T; TAJIRI A; YASUNAMI M
      REACTIVITY OF (2,4-CYCLOHEPTADIENE-1,6-DIONE)FE(CO)(3) - SYNTHESIS OFHINOKITIOL AND 8-DIPHENYLHEPTATRIAFULVALENE-1,6-QUINONE)FE(CO)(3)

      Journal of organometallic chemistry
    28. MIGUEL B; GUIHERY N; MALRIEU JP; WIND P
      STUDY OF INFINITE POLYACETYLENE FROM A HEISENBERG HAMILTONIAN - DIMERIZATION AND LOWEST EXCITATION-ENERGIES

      Chemical physics letters
    29. BACHLER V
      ON OBTAINING LOCALIZED BONDING SCHEMES FROM DELOCALIZED MOLECULAR-ORBITAL WAVE-FUNCTIONS

      Theoretical chemistry accounts
    30. BROUGHTON HB
      MOLECULAR MODELING

      CURRENT OPINION IN CHEMICAL BIOLOGY
    31. BEARPARK MJ; BERNARDI F; OLIVUCCI M; ROBB MA
      BENCHMARKING THE MOLECULAR MECHANICS VALENCE-BOND METHOD - PHOTOPHYSICS OF STYRENE AND INDENE

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    32. 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
    33. BEARPARK MJ; BERNARDI F; CLIFFORD S; OLIVUCCI M; ROBB MA; VREVEN T
      COOPERATING RINGS IN CIS-STILBENE LEAD TO AN S-0 S-1 CONICAL INTERSECTION/

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    34. CYVIN SJ; CYVIN BN; BRUNVOLL J; GUTMAN I; RONGSI C; ELBASIL S; FUJI Z
      POLYGONAL SYSTEMS INCLUDING THE CORANNULENE AND CORONENE HOMOLOGS - NOVEL APPLICATIONS OF POLYAS THEOREM

      Zeitschrift fur Naturforschung. A, A journal of physical sciences
    35. CHEN KS; ALLINGER NL
      MOLECULAR MECHANICS CALCULATIONS (MM3) ON SILANES

      Journal of physical organic chemistry
    36. ALLINGER NL; FAN Y
      MOLECULAR MECHANICS STUDIES (MM4) OF SULFIDES AND MERCAPTANS

      Journal of computational chemistry
    37. TUZUN RE; NOID DW; SUMPTER BG
      EFFICIENT TREATMENT OF OUT-OF-PLANE BEND AND IMPROPER TORSION INTERACTIONS IN MM2, MM3, AND MM4 MOLECULAR MECHANICS CALCULATIONS

      Journal of computational chemistry
    38. TUZUN RE; NOID DW; SUMPTER BG
      TREATMENT OF MULTIBODY INTERACTIONS IN MOLECULAR SIMULATIONS OF SYSTEMS WITH GENERAL BOND NETWORKS

      Journal of computational chemistry
    39. GLUKHOVTSEV MN; BACH RD; LAITER S
      ISODESMIC AND HOMODESMOTIC STABILIZATION ENERGIES OF [N]ANNULENES ANDTHEIR RELEVANCE TO AROMATICITY AND ANTIAROMATICITY - IS ABSOLUTE ANTIAROMATICITY POSSIBLE

      Journal of molecular structure. Theochem
    40. CYVIN SJ; BRUNVOLL J; CYVIN BN
      ENUMERATION OF UNBRANCHED CATACONDENSED POLYGONAL SYSTEMS - GENERAL-SOLUTION FOR 2 KINDS OF POLYGONS

      Journal of chemical information and computer sciences
    41. ITO M; OHMINE I
      NONADIABATIC TRANSITION AND ENERGY RELAXATION DYNAMICS IN THE PHOTOISOMERIZATION OF S-TRANS BUTADIENE

      The Journal of chemical physics
    42. GLUKHOVTSEV M
      AROMATICITY TODAY - ENERGETIC AND STRUCTURAL CRITERIA

      Journal of chemical education
    43. LUZANOV AV; IVANOV VV; BOICHENKO IV
      SEMIEMPIRICAL DETERMINATION OF DYSONS STATES IN CONJUGATED SYSTEMS WITHIN A FULL-CI PI-ELECTRON SCHEME

      Journal of molecular structure. Theochem
    44. TAKAHASHI K; GUNJI A; YANAGI K; MIKI M
      SYNTHESIS OF NOVEL HETEROQUATERPHENOQUINONES AND THEIR ELECTROCHEMICAL, STRUCTURAL, AND SPECTROSCOPIC CHARACTERIZATION

      Journal of organic chemistry
    45. KURIHARA T; SUZUKI T; WAKABAYASHI H; ISHIKAWA S; SHINDO K; SHIMADA Y; CHIBA H; MIYASHI T; YASUNAMI M; NOZOE T
      ELECTRONIC-STRUCTURES AND OXIDATION POTENTIALS OF SOME AZULENE DERIVATIVES

      Bulletin of the Chemical Society of Japan
    46. CLIFFORD S; BEARPARK MJ; BERNARDI F; OLIVUCCI M; ROBB MA; SMITH BR
      CONICAL INTERSECTION PATHWAYS IN THE PHOTOCYCLOADDITION OF ETHENE ANDBENZENE - A CASSCF STUDY WITH MMVB DYNAMICS

      Journal of the American Chemical Society
    47. BEARPARK MJ; BERNARDI F; CLIFFORD S; OLIVUCCI M; ROBB MA; SMITH BR; VREVEN T
      THE AZULENE S-1 STATE DECAYS VIA A CONICAL INTERSECTION - A CASSCF STUDY WITH MMVB DYNAMICS

      Journal of the American Chemical Society
    48. MO YR; ZHANG QE
      THE CORRELATION BETWEEN THEORETICAL AND EXPERIMENTALLY ESTIMATED RESONANCE ENERGIES

      Journal of molecular structure. Theochem
    49. SCHMITZ LR; CHEN YR
      HEATS OF FORMATION OF ORGANIC-MOLECULES CALCULATED FROM AB-INITIO THEORY AND A GROUP EQUIVALENT SCHEME - ALKENES

      Journal of computational chemistry
    50. GUTMAN I; CYVIN SJ; BRUNVOLL J
      ENUMERATION OF THE ISOMERS OF PHENYLENES

      Monatshefte fuer Chemie
    51. MO YR; WU W; ZHANG QN
      THEORETICAL RESONANCE ENERGIES OF BENZENE, CYCLOBUTADIENE, AND BUTADIENE

      Journal of physical chemistry
    52. WANG H; FRENKLACH M
      ENTHALPIES OF FORMATION OF BENZENOID AROMATIC-MOLECULES AND RADICALS

      Journal of physical chemistry


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Documento generato il 17/01/21 alle ore 01:38:56