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La ricerca find articoli where soggetti phrase all words 'MOPAC' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 69 riferimenti
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    1. Komiyama, M; Uchihashi, T; Sugawara, Y; Morita, S
      Molecular orbital interpretation of thymine/graphite nc-AFM images

      SURFACE AND INTERFACE ANALYSIS
    2. Morizawa, Y; Okazoe, T; Wang, SZ; Sasaki, J; Ebisu, H; Nishikawa, M; Shinyama, H
      A novel trifluoromethanesulfonamidophenyl-substituted quinoline derivative, GA 0113: synthesis and pharmacological profiles

      JOURNAL OF FLUORINE CHEMISTRY
    3. Lee, K; Kim, J; Lee, B
      Free radical polymerization of nitropropyl acrylates and methacrylates. I.Heat of polymerization

      JOURNAL OF APPLIED POLYMER SCIENCE
    4. Yamada, K; Saiki, A; Sakaue, H; Shingubara, S; Takahagi, T
      Study of a dielectric constant due to electronic polarization using a semiempirical molecular orbital method I

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    5. Moreau, P; Liu, ZM; Fajula, F; Joffre, J
      Selectivity of large pore zeolites in the alkylation of naphthalene with tert-butyl alcohol: analysis of experimental results by computational modelling

      CATALYSIS TODAY
    6. Zahedi, M; Safari, N; Haddadpour, S
      Semiempirical molecular orbital calculations of biliverdin: study of dynamics and energetics of the self-association of a two-electron oxidation product

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    7. Fruchtl, HA; Nobes, RH; Bliznyuk, A
      Performance of MOPAC on parallel computers

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    8. Shaabani, A; Zahedi, M
      Semiempirical molecular orbital calculation of azobenzene: stability studyof isomers and mechanism of E/Z isomerization

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    9. Shinohara, Y; Mae, S; Shouro, D; Nakajima, T
      A quantum chemical study of vapor-phase Beckmann rearrangement mechanisms on oxide catalysts

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    10. Takagi, K; Mizuno, A; Iwamoto, H; Oota, M; Shirai, K; Matsuoka, M
      A colour sensor system based on the photo- or thermal-isomerisation of anthraisoxazoles to phenoxazinequinones

      DYES AND PIGMENTS
    11. Ohkatsu, Y; Ishikawa, S; Tobita, E
      Consideration on the effect of ortho-substituents of phenols by semiempirical molecular orbital method MOPAC

      POLYMER DEGRADATION AND STABILITY
    12. Gopalan, RS; Kulkarni, GU; Subramanian, E; Renganayaki, S
      Molecular geometry versus crystal packing in N-methyl-N-(2-nitrophenyl) cinnamanilide: an experimental charge density study

      JOURNAL OF MOLECULAR STRUCTURE
    13. Fukaya, H; Hayashi, E; Abe, T
      Fire extinguishing ability of perfluoroalkylamines and perfluoroethers evaluated by a small cup burner method

      JOURNAL OF FLUORINE CHEMISTRY
    14. Yamashita, M; Okuyama, K; Kawasaki, I; Nakamura, S; Nagamine, R; Tsujita, T; Ohta, S
      Reductive dimerization of alkylidenemalonates using samarium(II) diiodide and H-1-NMR behavior of the dimers, 2,3-diaryl-1,1,4,4-butanetetracarboxylates

      CHEMICAL & PHARMACEUTICAL BULLETIN
    15. Ito, T; Kanzaki, N; Fukazawa, R; Asaba, K; Kobinata, S
      Phase behaviour of nematic and non-nematic binary systems IV-P-terphenyl and its analogues in 5CB

      MOLECULAR CRYSTALS AND LIQUID CRYSTALS
    16. Saito, R; Yagi, M; Kimura, T; Dresselhaus, G; Dresselhaus, MS
      Chemical reaction of intercalated atoms at the edge of nano-graphene cluster

      MOLECULAR CRYSTALS AND LIQUID CRYSTALS
    17. Song, CS; Ma, XL; Schmitz, AD; Schobert, HH
      Shape-selective isopropylation of naphthalene over mordenite catalysts: Computational analysis using MOPAC

      APPLIED CATALYSIS A-GENERAL
    18. Bliznyuk, AA; Rendell, AP
      Faster gradients for semiempirical methods

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    19. Niere, M; Meisslitzer, C; Dettloff, M; Weise, C; Ziegler, M; Wiesner, A
      Insect immune activation by recombinant Galleria mellonella apolipophorin III

      BIOCHIMICA ET BIOPHYSICA ACTA-PROTEIN STRUCTURE AND MOLECULAR ENZYMOLOGY
    20. Clare, BW; Kepert, DL
      The structures of C70Xn, X = H, F, Br, C6H5 and n=2-12

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    21. Boyle, A
      A comparative semi-empirical study of the effect of ring ortho-substitution on the conformation of diphenylamine

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    22. Shinohara, Y; Nakajima, T; Suzuki, S
      A theoretical study of the dehydration and the dehydrogenation processes of alcohols on metal oxides using MOPAC

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    23. Kim, SH; Han, SK; Lim, WT; Heo, NH; Song, HC
      Structural analysis of a dithiosquarylium dye

      DYES AND PIGMENTS
    24. Shirai, K; Matsuoka, M; Fukunishi, K
      Fluorescence quenching by intermolecular pi-pi interactions of 2,5-bis(N,N-dialkylamino)-3,6-dicyanopyrazines

      DYES AND PIGMENTS
    25. Jaung, JY; Matsuoka, M; Fukunishi, K
      Dicyanopyrazine studies. Part V: Syntheses and characteristics of chalconeanalogues of dicyanopyrazine

      DYES AND PIGMENTS
    26. Makino, M
      Novel classification to predict relative gas chromatographic retention times and n-octanol/water partition coefficients of polychlorinated biphenyls

      CHEMOSPHERE
    27. Bofill, JM; Albericio, F
      Understanding the structure/reactivity of aminium/uronium salts as coupling reagents in peptide synthesis

      TETRAHEDRON LETTERS
    28. Testa, AC
      Hydrogen bonding and the protonated water dimer

      SPECTROSCOPY LETTERS
    29. Fukaya, H; Hayashi, E; Abe, T
      Evaluation of fire suppression ability of perfluoroalkylamines by cup burner method

      JOURNAL OF FLUORINE CHEMISTRY
    30. Yamashita, M; Okuyama, K; Ohhara, T; Kawasaki, I; Michihiro, Y; Sakamaki, K; Ito, S; Ohta, S
      Reductive dimerization of 2-substituted cyclopropane-1,1-dicarboxylates using samarium(II) diiodide

      CHEMICAL & PHARMACEUTICAL BULLETIN
    31. Hassan, GM; Uesugi, A; Ikeya, M
      Radical formation of lithium and magnesium citrates for electron spin resonance dosimetry

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    32. WANG CG; WANG P; ZHU PW; YE C
      SYNTHESIS OF DIAMINO-SUBSTITUTED NITROGEN HETEROCYCLIC NLO CHROMOPHORES AND THEIR 2ND-ORDER NONLINEARITIES

      Progress in Natural Science
    33. ZHANG SR; LI XY; LIU WD; PEI FK
      NMR TITRATION AND MOLECULAR-MODEL MOPAC CALCULATION OF PROTONATION PROCESSES OF 2 MRI LIGANDS

      Chinese journal of chemistry
    34. WATANABE K; ABE S; ITAGAKI M
      FLUORESCENCE PROPERTIES OF THE GA(III)-BIPYRIDYL COMPLEX IN AQUEOUS-SOLUTION

      Bunseki Kagaku
    35. SHANKLAND N; FLORENCE AJ; COX PJ; WILSON CC; SHANKLAND K
      CONFORMATIONAL-ANALYSIS OF IBUPROFEN BY CRYSTALLOGRAPHIC DATABASE SEARCHING AND POTENTIAL-ENERGY CALCULATION

      International journal of pharmaceutics
    36. DAMBORSKY J; BOHAC M; PROKOP M; KUTY M; KOCA J
      COMPUTATIONAL SITE-DIRECTED MUTAGENESIS OF HALOALKANE DEHALOGENASE INPOSITION-172

      Protein engineering (Print)
    37. ZAHEDI M; SHAABANI A; SAFARI N
      SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS OF BILIVERDIN - STABILITY STUDY OF VARIOUS ISOMERS AND CONFORMATION ANALYSIS

      Journal of molecular structure. Theochem
    38. JAUNG JY; MATSUOKA M; FUKUNISHI K
      DICYANOPYRAZINE STUDIES - PART-IV - SYNTHESES AND SOLID-STATE ABSORPTION-SPECTRA OF NEW DICYANOPYRAZINE DYES DERIVED FROM DICHLORODICYANOPYRAZINE AND FISHERS TYPE BASES

      Dyes and pigments
    39. JAUNG JY; MATSUOKA M; FUKUNISHI K
      DICYANOPYRAZINE STUDIES - SYNTHESES AND CHARACTERIZATION OF NEW BIS-STYRYL FLUORESCENT DYES FROM DAMN - PART III

      Dyes and pigments
    40. Kim, JH; Shin, SR; Matsuoka, M; Fukunishi, K
      Self-assembling of aminopyrazine fluorescent dyes and their solid state spectra

      DYES AND PIGMENTS
    41. HUIBERS PDT; JACOBS PT
      THE EFFECT OF POLAR HEAD CHARGE DELOCALIZATION ON MICELLAR AGGREGATION NUMBERS OF DECYLPYRIDINIUM SALTS, REVISITED

      Journal of colloid and interface science (Print)
    42. VAZ RJ
      USE OF ELECTRON-DENSITIES IN COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) - A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) FOR ELECTRONIC EFFECTS OF GROUPS

      Quantitative structure-activity relationships
    43. OKANIWA M; OHTA Y
      NOVEL EMULSION GRAFT-COPOLYMERIZATION ONTO THE SILYLMETHYL GROUP OF POLY(DIMETHYLSILOXANE)

      Journal of polymer science. Part A, Polymer chemistry
    44. STEWART JJP
      CALCULATION OF THE GEOMETRY OF A SMALL PROTEIN USING SEMIEMPIRICAL METHODS

      Journal of molecular structure. Theochem
    45. BOYD DB
      EVIDENCE THAT THERE IS A FUTURE FOR SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS

      Journal of molecular structure. Theochem
    46. SHIOZAKI H; OSHIDA A; HOU DF; MATSUOKA M
      CONFORMATIONAL-ANALYSIS OF AMINOVINYLPYRAZINE BY SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS

      Dyes and pigments
    47. HUIBERS PDT; LOBANOV VS; KATRITZKY AR; SHAH DO; KARELSON M
      PREDICTION OF CRITICAL MICELLE CONCENTRATION USING A QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP APPROACH .2. ANIONIC SURFACTANTS

      Journal of colloid and interface science
    48. LUDWIG O; SCHINKE H; BRANDT W
      REPARAMETRIZATION OF FORCE-CONSTANTS IN MOPAC-6.0 7.0 FOR BETTER DESCRIPTION OF THE ACTIVATION BARRIER OF PEPTIDE-BOND ROTATIONS/

      JOURNAL OF MOLECULAR MODELING
    49. BRINK JH; VERWOERD WS
      CALCULATION OF EDGE AND VERTEX ENERGIES OF DIAMOND MICROCRYSTALS

      DIAMOND AND RELATED MATERIALS
    50. AZUMA H; KATAGIRI Y; YAMABE S
      STERIC EFFECTS UPON TRANSITION-STATES OF RADICAL-ADDITION POLYMERIZATIONS

      Journal of polymer science. Part A, Polymer chemistry
    51. SALCEDO R
      STAR MOLECULES, DERIVATIVES AND POLYMERS OF CORANNULENES - A THEORETICAL APPROACH

      Journal of molecular structure. Theochem
    52. SHIRAI K; MATSUOKA M
      STRUCTURE AND PROPERTIES OF HEMATEIN DERIVATIVES

      Dyes and pigments
    53. PURDY R
      A MECHANISM-MEDIATED MODEL FOR CARCINOGENICITY - MODEL CONTENT AND PREDICTION OF THE OUTCOME OF RODENT CARCINOGENICITY BIOASSAYS CURRENTLY BEING CONDUCTED ON 25 ORGANIC-CHEMICALS

      Environmental health perspectives
    54. BOSC JJ; JARRY C; OUHABI J; LAGUERRE M; CARPY A
      NEW INVESTIGATION OF THE REACTION OF 2-AMINO-2-OXAZOLINES WITH ISOCYANATES AND ISOTHIOCYANATES - EVIDENCE OF A TRANSPOSITION DURING THE 2NDSTEP

      Canadian journal of chemistry
    55. WEIGEL UM; HERGES R
      SIMULATION OF INFRARED-SPECTRA USING ARTIFICIAL NEURAL NETWORKS BASEDON SEMIEMPIRICAL AND EMPIRICAL-DATA

      Analytica chimica acta
    56. GARCIA EZ; ASENSI LRD; SEPULVEDAARQUES J; CARRERA JE; SOLESIO BY
      HYDROGENATION OF 5-SUBSTITUTED 4-CARBOMET HOXY-4-PYRROLIN-2-ONES - A SEMIEMPIRIC STUDY

      Anales de quimica
    57. FRANCESCHINI FC; ALONSO FS; STEFANI V
      REACTION OF 5-AMINO-8-HYDROXY-1,4-NAPHTHO QUINONE WITH ALIPHATIC AND AROMATIC-AMINES - THEORETICAL-STUDY OF ITS REACTIVITY AND TAUTOMERIC EQUILIBRIUM

      Anales de quimica
    58. BALCI M; BOURNE SA; MENZEK A; SARACOGLU N; WATSON WH
      SYNTHESIS AND STRUCTURE OF NEW SYSTEMS CONTAINING PYRAMIDALIZED DOUBLE-BONDS

      Journal of chemical crystallography
    59. BURRITT A; KRAWIEC M; MARCHAND AP; SUN D; WATSON WH
      THE STRUCTURE OF O(CYCLOPROPYL)]-1,4,4A,5,8,8A,9A,10A-OCTAHYDRO-1,4 5,8-DIMETHANO-9,10-ANTHRAQUINONE/

      Journal of chemical crystallography
    60. BLAZEJOWSKI J; RAK J; SKURSKI P
      THEORETICAL METHODS IN THERMODYNAMICS OF CONDENSED PHASES

      Journal of thermal analysis
    61. OHTA S; YAMASHITA M; ARITA K; KAJIURA T; KAWASAKI I; NODA K; IZUMI M
      CONVERSION OF KETONE TRIMETHYLSILYLCYANOHYDRINS TO SEVERAL TYPES OF COMPOUNDS

      Chemical and Pharmaceutical Bulletin
    62. SHIROUZU S; YOSHIDA M; SENDA N
      CONFORMATIONAL CHARACTERISTICS OF POLY-ETHER-ETHER-KETONE AND POLY-ETHER-NITRILE

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    63. AIKAWA Y
      CALCULATION METHODS TO ESTIMATE THE BIREF RINGENCE OF POLYMERS AND THEIR EXPERIMENTAL VALIDATION

      Kobunshi ronbunshu
    64. SAHARA M; ICHIOKA H; YANO S; FUJIMOTO F; EHARA M; WAKITA K; SONODA N
      OPTICAL 2ND-HARMONIC GENERATION OF TETRAZOLE DERIVATIVES

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    65. NAKAYAMA A; HAGIWARA K; HASHIMOTO S; SHIMODA S
      QSAR OF FUNGICIDAL DELTA(3)-1,2,4-THIADIAZOLINES - REACTIVITY-ACTIVITY CORRELATION OF SH-INHIBITORS

      Quantitative structure-activity relationships
    66. KLAMT A; SCHUURMANN G
      COSMO - A NEW APPROACH TO DIELECTRIC SCREENING IN SOLVENTS WITH EXPLICIT EXPRESSIONS FOR THE SCREENING ENERGY AND ITS GRADIENT

      Perkin transactions. 2
    67. CIARKOWSKI J; OLDZIEJ S
      AM1 AND PM3 STUDY OF A LOW-MOLECULAR-WEIGHT STRUCTURAL MIMIC OF HYDROGEN-EXCHANGE WITHIN THE CATALYTIC CENTER OF ASPARTIC PROTEASES

      European biophysics journal
    68. YURTSEVER E; ERMAN B
      CONFIGURATIONAL PROPERTIES OF POLYPYRROLE CHAINS

      Polymer
    69. HOBSON RJ; WINDLE AH
      CRYSTALLIZATION AND SHAPE EMULATION IN ATACTIC POLY(VINYL CHLORIDE) AND POLYACRYLONITRILE

      Polymer


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 13/12/17 alle ore 23:43:04