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La ricerca find articoli where authors phrase all words ' REIMERS JR' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 54 riferimenti
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    1. Reimers, JR; Hush, NS
      The need for quantum-mechanical treatment of capacitance and related properties of nanoelectrodes

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Hambley, TW; Lindoy, LF; Reimers, JR; Turner, P; Wei, G; Widmer-Cooper, AN
      Macrocyclic ligand design. X-Ray, DFT and solution studies of the effect of N-methylation and N-benzylation of 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane on its affinity for selected transition and post-transition metal ions

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    3. Widmer-Cooper, AN; Lindoy, LF; Reimers, JR
      The effect of alkylation of N- and O-donor atoms on their strength of coordination to silver(I)

      JOURNAL OF PHYSICAL CHEMISTRY A
    4. Reimers, JR
      A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices forlarge molecules

      JOURNAL OF CHEMICAL PHYSICS
    5. Hughes, JM; Hutter, MC; Reimers, JR; Hush, NS
      Modeling the bacterial photosynthetic reaction center. 4. The structural, electrochemical, and hydrogen-bonding properties of 22 mutants of Rhodobacter sphaeroides

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    6. Cai, ZL; Reimers, JR
      The low-lying excited states of pyridine

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Reimers, JR; Hall, LE; Hush, NS
      Tautomerization of nucleobase model compounds: The 4-pyridinol and 4(1H)-pyridinone monomers and their dimers

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. Cai, ZL; Tozer, DJ; Reimers, JR
      Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule

      JOURNAL OF CHEMICAL PHYSICS
    9. Hall, LE; Reimers, JR; Hush, NS; Silverbrook, K
      Formalism, analytical model, and a priori Green's-function-based calculations of the current-voltage characteristics of molecular wires

      JOURNAL OF CHEMICAL PHYSICS
    10. Cai, ZL; Reimers, JR
      Application of time-dependent density-functional theory to the (3)Sigma(-)(u) first excited state of H-2

      JOURNAL OF CHEMICAL PHYSICS
    11. Reimers, JR; Hutter, MC; Hughes, JM; Hush, NS
      Nature of the special-pair radical cation in bacterial photosynthesis

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    12. Hush, NS; Reimers, JR
      Solvent effects on the electronic spectra of transition metal complexes

      CHEMICAL REVIEWS
    13. Reimers, JR; Hughes, JM; Hush, NS
      Modeling the bacterial photosynthetic reaction center 3: Interpretation ofeffects of site-directed mutagenesis on the special-pair midpoint potential

      BIOCHEMISTRY
    14. Hutter, MC; Hughes, JM; Reimers, JR; Hush, NS
      Modeling the bacterial photosynthetic reaction center. 2. A combined quantum mechanical molecular mechanical study of the structure of the cofactors in the reaction centers of purple bacteria

      JOURNAL OF PHYSICAL CHEMISTRY B
    15. Reimers, JR; Hush, NS
      Vibrational Stark spectroscopy 3. Accurate benchmark ab initio and densityfunctional calculations for CO and CN-

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Weber, P; Reimers, JR
      Ab initio and density functional calculations of the energies of the singlet and triplet valence excited states of pyrazine

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Weber, P; Reimers, JR
      Ab initio and density-functional calculations of the vibrational structureof the singlet and triplet excited states of pyrazine

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Reimers, JR; Hall, LE; Crossley, MJ; Hush, NS
      Rigid fused oligoporphyrins as potential versatile molecular wires. 2. B3LYP and SCF calculated geometric and electronic properties of 98 oligoporphyrin and related molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Reimers, JR; Hush, NS
      Electron and energy transfer through bridged systems. 9. Toward a priori evaluation of the intermetallic coupling in bis-metal complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Hurst, JK; Wormell, P; Reimers, JR; Lacey, AR
      Nature of nonbonding molecular orbitals: Application to two symmetric tetraazanaphthalenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Reimers, JR; Hall, LE
      The solvation of acetonitrile

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    22. HUTTER MC; REIMERS JR; HUSH NS
      MODELING THE BACTERIAL PHOTOSYNTHETIC REACTION-CENTER - 1 - MAGNESIUMPARAMETERS FOR THE SEMIEMPIRICAL AM1 METHOD DEVELOPED USING A GENETICALGORITHM

      JOURNAL OF PHYSICAL CHEMISTRY B
    23. REIMERS JR; HUTTER MC; HUSH NS
      THE SPECTROSCOPY OF THE LOW-LYING BANDS IN THE SPECIAL-PAIR RADICAL-CATIONS OF PHOTOSYNTHETIC REACTION CENTERS

      Photosynthesis research
    24. Hush, NS; Reimers, JR
      Solvent effects on metal to ligand charge transfer excitations

      COORDINATION CHEMISTRY REVIEWS
    25. HAYWARD JA; REIMERS JR
      UNIT CELLS FOR THE SIMULATION OF HEXAGONAL ICE

      The Journal of chemical physics
    26. BACSKAY GB; REIMERS JR; NORDHOLM S
      THE MECHANISM OF COVALENT BONDING

      Journal of chemical education
    27. REIMERS JR; BACSKAY GB; NORDHOLM S
      THE BASICS OF COVALENT BONDING

      Journal of chemical education
    28. REIMERS JR; HUSH NS
      ANALYTIC SOLUTIONS TO RESONANT AND NONRESONANT THROUGH-BRIDGE ELECTRONIC COUPLING

      Nanotechnology
    29. REIMERS JR; LU TX; CROSSLEY MJ; HUSH NS
      MOLECULAR ELECTRONIC-PROPERTIES OF FUSED RIGID PORPHYRIN-OLIGOMER MOLECULAR WIRES

      Nanotechnology
    30. REIMERS JR; HUSH NS
      THE EFFECTS OF COUPLINGS TO SYMMETRICAL AND ANTISYMMETRIC MODES AND MINOR ASYMMETRY ON THE SPECTRAL PROPERTIES OF MIXED-VALENCE AND RELATEDCHARGE-TRANSFER SYSTEMS

      Chemical physics
    31. ZENG J; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR AND IONIC SPECTRA-IX - THE CHANGE IN DIPOLE-MOMENT ACCOMPANYING METAL TO LIGAND CHARGE-TRANSFER ABSORPTION IN PENTAAMINOPYRIDYLRUTHENIUM(II)

      Journal of physical chemistry
    32. REIMERS JR; ZENG J; HUSH NS
      VIBRATIONAL STARK SPECTROSCOPY .2. APPLICATION TO THE CN STRETCH IN HCN AND ACETONITRILE

      Journal of physical chemistry
    33. ZENG J; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR AND IONIC SPECTRA .8. THE (1)(N,PI-ASTERISK) EXCITED-STATES OF PYRIDAZINE IN WATER

      Journal of physical chemistry
    34. ARMSTRONG RS; GALLAGHER SH; LAY PA; REIMERS JR; REED CA
      SOLVENT EFFECTS ON THE ELECTRONIC-SPECTRUM OF C-60 - REPLY

      Journal of physical chemistry
    35. REIMERS JR; LU TX; CROSSLEY MJ; HUSH NS
      MOLECULAR ELECTRONIC-PROPERTIES OF FUSED RIGID PORPHYRIN-OLIGOMER MOLECULAR WIRES

      Chemical physics letters
    36. ZENG J; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR AND IONIC SPECTRA .7. MODELING THE ABSORPTION AND ELECTROABSORPTION SPECTRA OF PENTAAMMINE-RUTHENIUM(II) PYRAZINE AND ITS CONJUGATE ACID IN WATER

      Journal of the American Chemical Society
    37. REIMERS JR; CRAW JS; BACSKAY GB; HUSH NS
      TOWARDS EFFICIENT MOLECULAR WIRES AND SWITCHES - THE BROOKER IONS

      Biosystems
    38. REIMERS JR; HUSH NS
      NATURE OF THE GROUND AND FIRST EXCITED-STATES OF THE RADICAL CATIONS OF PHOTOSYNTHETIC BACTERIAL REACTION CENTERS

      Chemical physics
    39. HUSH NS; REIMERS JR
      VIBRATIONAL STARK SPECTROSCOPY .1. BASIC THEORY AND APPLICATION TO THE CO STRETCH

      Journal of physical chemistry
    40. ZENG J; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR AND IONIC SPECTRA .5. DEVELOPMENT OF A METHOD FOR SIMULATION OF THE LIQUID STRUCTURE AND SOLVATOCHROMIC SHIFT OF INORGANIC COMPLEXES SUCH AS PENTAAMINOPYRIDYLRUTHENIUM(II) IN WATER

      Journal of physical chemistry
    41. REIMERS JR; HUSH NS
      THE NATURE OF THE NEAR-INFRARED ELECTRONIC ABSORPTION AT 1250 NM IN THE SPECTRA OF THE RADICAL CATIONS OF THE SPECIAL PAIRS IN THE PHOTOSYNTHETIC REACTION CENTERS OF RHODOBACTER-SPHAEROIDES AND RHODOPSEUDOMONAS-VIRIDIS

      Journal of the American Chemical Society
    42. ZENG J; WOYWOD C; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR AND IONIC SPECTRA .6. HYDROGEN-BONDING AND THE DELOCALIZED NATURE OF THE FIRST (1)(N,PI-ASTERISK) EXCITED-STATE OF PYRAZINE

      Journal of the American Chemical Society
    43. REIMERS JR; LU TX; CROSSLEY MJ; HUSH NS
      THE MECHANISM OF INNER-HYDROGEN MIGRATION IN FREE-BASE PORPHYRIN - AB-INITIO MP2 CALCULATIONS

      Journal of the American Chemical Society
    44. REIMERS JR; HUSH NS
      ELECTRON-TRANSFER AND ENERGY-TRANSFER THROUGH BRIDGED SYSTEMS .3. TIGHT-BINDING LINKAGES WITH ZERO OR NONZERO ASYMPTOTIC BAND-GAP

      Journal of photochemistry and photobiology. A, Chemistry
    45. LU TX; REIMERS JR; CROSSLEY MJ; HUSH NS
      RIGID FUSED OLIGOPORPHYRINS AS POTENTIAL VERSATILE MOLECULAR WIRES .1. GEOMETRY AND CONNECTIVITY OF 1,4,5,8-TETRAAZAANTHRACENE-BRIDGED SYSTEMS

      Journal of physical chemistry
    46. ZENG J; CRAW JS; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR AND IONIC SPECTRA .4. PHOTOCHEMISTRY OF FE2- POSSIBLE MECHANISMS FOR THE PRIMARY ABSORPTION PROCESS LEADING TOELECTRON EJECTION((H2O)(6) IN WATER REVISITED )

      Journal of physical chemistry
    47. REIMERS JR; HUSH NS
      THE INFLUENCE OF SPIN-FORBIDDEN MONOMER EXCITATIONS ON SPIN-ALLOWED ELECTRON-TRANSFER AND ELECTRON-LOCALIZED STATES OF MIXED-VALENCE AND SINGLE-VALENCE DIMERIC SYSTEMS

      Inorganica Chimica Acta
    48. REIMERS JR; CRAW JS; WONG A; BACSKAY GB; HUSH NS
      COMPARISON OF SOLITON GEOMETRY AND CHARGE-DENSITY-WAVE STRUCTURE, ANDBAND-GAPS, BETWEEN ODD POLYENE AND SYMMETRICAL POLYMETHINE CYANINE (BROOKER) IONS AND T-POLYACETYLENE-SCF AND MODEL HAMILTONIAN APPROACHES WITH IMPLICATIONS FOR MOLECULAR WIRES AND SWITCHES

      Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals
    49. REIMERS JR; HUSH NS
      HOLE, ELECTRON AND ENERGY-TRANSFER THROUGH BRIDGED SYSTEMS .8. SOLITON MOLECULAR SWITCHING IN SYMMETRY-BROKEN BROOKER (POLYMETHINECYANINE) CATIONS

      Chemical physics
    50. ZENG J; CRAW JS; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR-SPECTRA .1. NORMAL-PRESSURE AND TEMPERATURE MONTE-CARLO SIMULATIONS OF THE STRUCTURE OF DILUTE PYRIMIDINE IN WATER

      The Journal of chemical physics
    51. ZENG J; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR-SPECTRA .2. SIMULATIONS OF HYDRATED CLUSTERS AND DILUTE-SOLUTIONS OF PYRIMIDINE IN ITS LOWEST (N,PI-ASTERISK) SINGLET EXCITED-STATE

      The Journal of chemical physics
    52. ZENG J; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR-SPECTRA .3. ABSORPTION TO AND EMISSION FROM THE LOWEST SINGLET (N,PI-ASTERISK) STATE OF DILUTE PYRIMIDINE IN WATER

      The Journal of chemical physics
    53. ZENG J; HUSH NS; REIMERS JR
      ENTHALPY OF HYDRATION AND PARTIAL MOLAR SPECIFIC VOLUME AS CRITERIA FOR EVALUATION OF INTERMOLECULAR POTENTIALS - NPT-ENSEMBLE MONTE-CARLO CALCULATIONS FOR DILUTE NEON IN WATER

      Chemical physics letters
    54. ZENG J; CRAW JS; HUSH NS; REIMERS JR
      MEDIUM EFFECTS ON MOLECULAR AND IONIC ELECTRONIC-SPECTRA - APPLICATION TO THE LOWEST 1(N, PI-ASTERISK) STATE OF DILUTE PYRIDINE IN WATER

      Chemical physics letters


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Documento generato il 30/10/20 alle ore 07:21:06