Catalogo Articoli (Spogli Riviste)

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    1. King, MD; Canosa-Mas, CE; Wayne, RP
      Gas-phase reactions between RO2 and NO, HO2 or CH3O2: correlations betweenrate constants and the SOMO energy of the peroxy (RO2) radical

      ATMOSPHERIC ENVIRONMENT
    2. D'Auria, M
      Photochemical dimerization in solution of heterocyclic substituted alkenesbearing an electron withdrawing group

      HETEROCYCLES
    3. Tomoda, S; Kaneno, D
      Prediction of facial diastereoselection with the exterior frontier orbitalextension model (EFOE model)

      JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN
    4. Rosenberg, RE; Abel, RL; Drake, MD; Fox, DJ; Ignatz, AK; Kwiat, DM; Schaal, KM; Virkler, PR
      An examination of hyperconjugative and electrostatic effects in the hydride reductions of 2-substituted-4-tert-butylcyclohexanone

      JOURNAL OF ORGANIC CHEMISTRY
    5. Luibrand, RT; Taigounov, IR; Taigounov, AA
      A Theoretical Study of the Reaction of Lithium Aluminum Hydride with Formaldehyde and Cyclohexanone

      JOURNAL OF ORGANIC CHEMISTRY
    6. Marakchi, K; Kabbaj, OK; Komiha, N; Charibi, ML
      Theoretical study of 1,3-dipolar cycloaddition reactions of diphenylnitrilimine with highly fluorinated dipolarophiles

      JOURNAL OF FLUORINE CHEMISTRY
    7. Mazur, M; Krysinski, P
      Bulk- and surface-initiated chemical in situ polymerisation of 2,5-dimethoxyaniline and 2-methoxyaniline on thiol-coated gold electrodes

      ELECTROCHIMICA ACTA
    8. Wolfe, S; Shi, Z
      The ozonolysis of ortho-xylene and its relevance to the history of the benzene problem

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    9. Zhang, TL; Yan, JM
      Theoretical study on the electronic structures and non-linear optical properties of phthalocyanine and its asymmetrically substituted derivatives

      ACTA CHIMICA SINICA
    10. Liu, J; Fang, YY; Li, ZM; Lai, CM
      AM1 study of catalytic hydrogenation of 3-anilinomethylidene-6-aryl-5,6-2H-dihydropyran-2,4-diones

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    11. Ghailane, R; Marakchi, K; Komiha, N; Kabbaj, OK; Chraibi, M; Habbadi, N; Dartiguenave, M
      A theoretical investigation of the conformational aspects of aminophenols and of their complexation with BF2+ and ZnCl2

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    12. Clare, BW
      The frontier orbital phase angles: a theoretical interpretation

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    13. Hu, JY; Morita, T; Magara, Y; Aizawa, T
      Evaluation of reactivity of pesticides with ozone in water using the energies of frontier molecular orbitals

      WATER RESEARCH
    14. Dutta, M; Dutta, NN; Bhattacharyya, KG
      Adsorptive interaction of certain beta-lactam antibiotics in aqueous solution: Interpretation by frontier orbital theory

      JOURNAL OF CHEMICAL ENGINEERING OF JAPAN
    15. Mora, MA; Galicia, L; Vazquez, H
      Electronic structure and conformation of aniline and meta-chloroaniline dimers

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    16. Yamabe, S; Kuwata, K; Minato, T
      Frontier-orbital analyses of ketene [2+2] cycloadditions

      THEORETICAL CHEMISTRY ACCOUNTS
    17. Timofeeva, LM; Volkova, VV; Gusel'nikov, LE
      Electronic structure, geometry, and reactivity of arylsilenes: a quantum-chemical study

      RUSSIAN CHEMICAL BULLETIN
    18. Lane, DA; Fielder, SS; Townsend, SJ
      An overview of the first stable products and their short-lived intermediate precursors in the OH-naphthalene reactant system in the environment of a photochemical smog chamber

      POLYCYCLIC AROMATIC COMPOUNDS
    19. Agrawal, VK; Bano, S; Mathur, KC; Khadikar, PV; Karmarkar, S; Mandloi, M; Sapre, NS
      The study of inhibition of DNA synthesis by hydroxyurea(s)

      PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES
    20. Feng, JN; Pei, WH; Wu, JJ; Li, Y; Shen, BF
      Theoretical study on the relationship between structure and function of ricin A-chain functional region's mutant

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    21. Clare, BW; Supuran, CT
      Carbonic anhydrase inhibitors. Part 61. Quantum chemical QSAR of a group of benzenedisulfonamides

      EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
    22. 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
    23. Matos, MS; Gehlen, MH; Trsic, M
      Quantum chemical semiempirical and photophysical study of the charge transfer complex between pyrene and benzylviologen

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    24. 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
    25. Turker, L
      AM1 treatment of silaannulenic cyclacenes

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    26. LI YZ; GUO CX; ZHANG L; ZHAO XG; HUANG HM
      SYNTHESIS AND STRUCTURAL STUDY OF (R)-N-(BETA-TRICHLOROGERMYL PROPIONYL)THIAZOLIDINE-2-THIONE-4-CARBOXYLIC METHYL-ETHER

      Huaxue xuebao
    27. LI YZ; GUO CX; HU XS; DU LP; HUANG HM
      SYNTHESIS AND CRYSTAL-STRUCTURE OF LUORENYLMETHOXYCARBONYL)-1,3-THIAZOLIDINE-2-THIONE

      Huaxue xuebao
    28. Wang, QM; Ye, YJ; Hen, FW; Zhao, HY
      The relationship between biological activity and the electronic structure and transfer of the whole acidic PLA(2) molecule in ab initio level

      BIOPHYSICAL CHEMISTRY
    29. LI YZ; GUO CX; HU XS; DU LP; HUANG HM
      CRYSTAL-STRUCTURE AND QUANTUM-CHEMICAL STUDY OF THE 3-BENZYLOXYCARBONYL-1,3-THIAZOLIDINE-2-THIONE

      Gaodeng xuexiao huaxue xuebao
    30. RAMIREZ G; RUBIO MF
      MECHANISM OF REARRANGEMENT OF OXIDES OF TERTIARY-AMINES - BEHAVIOR OFTHE MOLECULAR-ORBITALS

      Journal of molecular structure. Theochem
    31. ANH NT; MAUREL F
      USE AND MISUSE OF FRONTIER ORBITAL THEORY

      New journal of chemistry
    32. TURKER L
      AM1 TREATMENT OF MONOSILACYCLACENES

      Polycyclic aromatic compounds
    33. LACROIX JC; HARVARD G; AARON JJ; TAHABOUAMRI K; LACAZE PC
      MODELING THE GROWTH AND MOLECULAR-STRUCTURE OF CONDUCTIVE POLYMERS - APPLICATION TO POLY(DIALKOXYBENZENE)S

      Structural chemistry
    34. JIANG YS; CHAI XD; YANG WS; ZHANG D; CAO YW; ZHU ZJ; LI TJ; LEHN JM
      FRONTIER ORBITAL INTERACTIONS OF ELECTRON PUSHING AND DRAWING SUBSTITUENTS WITH FERROCENYL GROUP

      Science in China. Series B, Chemistry, life sciences & earth sciences
    35. KIECKONONOWICZ K; KAROLAKWOJCIECHOWSKA J; ROBAK J
      FUSED 2-THIOHYDANTOIN DERIVATIVES - EVALUATION AS POTENTIAL ANTIOXIDANTS

      Archiv der pharmazie
    36. LI YZ; GUO CX; HU XS; HUANG HM
      SYNTHESIS AND CRYSTAL-STRUCTURE OF (R)-TH IAZOLIDINE-2-THIONE-4-CARBOXYLIC ACID

      Gaodeng xuexiao huaxue xuebao
    37. CLARE BW; SUPURAN CT
      CARBONIC-ANHYDRASE INHIBITORS .41. QUANTITATIVE STRUCTURE-ACTIVITY CORRELATIONS INVOLVING KINETIC RATE CONSTANTS OF 20 SULFONAMIDE INHIBITORS FROM A NONCONGENERIC SERIES

      European journal of medicinal chemistry
    38. PIRES JM; FLORIANO WB; GAUDIO AC
      EXTENSION OF THE FRONTIER REACTIVITY INDEXES TO GROUPS OF ATOMS AND APPLICATION TO QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES

      Journal of molecular structure. Theochem
    39. TURKER L
      AM1 TREATMENT OF HUCKEL TYPE CYCLACENES

      Journal of molecular structure
    40. TAMON H; OKAZAKI M
      INFLUENCE OF SURFACE OXIDES ON ETHANOL REGENERATION OF SPENT CARBONACEOUS ADSORBENTS

      Journal of colloid and interface science
    41. NASKAR JP; HATI S; DATTA D
      A MOLECULAR-ORBITAL APPROACH TOWARDS DESIGNING LIGAND CONSTANTS

      Proceedings of the Indian Academy of Sciences. Chemical sciences
    42. TAMON H; OKAZAKI M
      DESORPTION CHARACTERISTICS OF AROMATIC-COMPOUNDS IN AQUEOUS-SOLUTION ON SOLID ADSORBENTS

      Journal of colloid and interface science
    43. DAPRANO G; PROYNOV E; LEBOEUF M; LECLERC M; SALAHUB DR
      SPIN-DENSITIES AND POLYMERIZABILITIES OF ANILINE DERIVATIVES DEDUCED FROM DENSITY-FUNCTIONAL CALCULATIONS

      Journal of the American Chemical Society
    44. SUPURAN CT; CLARE BW
      CARBONIC-ANHYDRASE INHIBITORS .24. A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF POSITIVELY CHARGED SULFONAMIDE INHIBITORS

      European journal of medicinal chemistry
    45. MOUREAU F; WOUTERS J; DEPAS M; VERCAUTEREN DP; DURANT F; DUCREY F; KOENIG JJ; JARREAU FX
      A REVERSIBLE MONOAMINE-OXIDASE INHIBITOR TOLOXATONE - COMPARISON OF ITS PHYSICOCHEMICAL PROPERTIES WITH THOSE OF OTHER INHIBITORS INCLUDINGBROFAROMINE, HARMINE, R40519 AND MOCLOBEMIDE

      European journal of medicinal chemistry
    46. MACHADO HJS; HINCHLIFFE A
      RELATIONSHIPS BETWEEN THE HOMO ENERGIES AND PKA VALUES IN MONOCYCLIC AND BICYCLIC AZINES

      Journal of molecular structure. Theochem
    47. CLARE BW
      CHARGE-TRANSFER COMPLEXES AND FRONTIER ORBITAL ENERGIES IN QSAR - A CONGENERIC SERIES OF ELECTRON-ACCEPTORS

      Journal of molecular structure. Theochem
    48. TAMON H; ABURAI K; ABE M; OKAZAKI M
      INTERPRETATION OF ADSORPTIVE INTERACTION IN AQUEOUS-SOLUTION BY FRONTIER ORBITAL THEORY

      Journal of Chemical Engineering of Japan
    49. MIYASHITA M; KUBOTA H; MATSUSHITA Y; YOSHIMURA R; TADA T
      QUANTUM-CHEMICAL ANALYSIS OF METAL ADSORPTION MECHANISM ONTO SILICON SURFACE IN CLEANING SOLUTION

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS
    50. HOOBERMAN BH; BREZZELL MD; DAS SK; YOU Z; SINSHEIMER JE
      SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES

      Mutation research. Genetic toxicology testing


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Documento generato il 08/08/20 alle ore 23:20:49