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La ricerca find articoli where soggetti phrase all words 'DENSITY FUNCTIONAL CALCULATIONS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 1348 riferimenti
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    1. Yin, XL; Han, HM; Miyamoto, A
      Structure and adsorption properties of MoO3: insights from periodic density functional calculations

      JOURNAL OF MOLECULAR MODELING
    2. Berthomieu, D; Krishnamurty, S; Coq, B; Delahay, G; Goursot, A
      Theoretical modeling of a copper site in a Cu(II)-Y zeolite

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Frank, M; Baumer, M; Kuhnemuth, R; Freund, HJ
      Metal atoms and particles on oxide supports: Probing structure and charge by infrared spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Russo, N; Toscano, M; Grand, A
      Lithium affinity for DNA and RNA nucleobases. The role of theoretical information in the elucidation of the mass spectrometry data

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. Vayssilov, GN; Rosch, N
      Influence of alkali and alkaline earth cations on the Bronsted acidity of zeolites

      JOURNAL OF PHYSICAL CHEMISTRY B
    6. Amoroso, AJ; Burrows, MW; Dickinson, AA; Jones, C; Willock, DJ; Wong, WT
      Geometrical preferences of complexes of terpyridine N-oxide ligands: synthesis and crystal structures of nickel(II) with terpyridine 1,1',1 ''-trioxide, terpyridine 1,1 ''-dioxide and terpyridine 1-oxide

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    7. Green, JC; Jardine, CN
      Hydrogen shifts in [W(eta-C5H5)(2)(CH3)](+); a density functional study

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    8. Matar, SF; Eyert, V; Etourneau, J
      Investigation of the bonding and magnetic properties of U3Cu4Ge4 and structurally related systems

      INTERNATIONAL JOURNAL OF INORGANIC MATERIALS
    9. Stein, M; Lubitz, W
      The electronic structure of the catalytic intermediate Ni-C in [NiFe] and [NiFeSe] hydrogenases

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    10. Gobbi, L; Elmaci, N; Luthi, HP; Diederich, F
      N,N-Dialkylaniline-Substituted tetraethynylethenes: A new class of chromophores possessing an emitting charge-transfer state. Experimental and computational studies.

      CHEMPHYSCHEM
    11. Mo, O; Yanez, M; Gonzalez, L; Elguero, J
      Spontaneous self-ionization in the gas phase: A theoretical prediction

      CHEMPHYSCHEM
    12. Aray, Y; Rodriguez, J
      Study of hydrodesulfurization by transition metal sulfides by means of theLaplacian of the electronic charge density

      CHEMPHYSCHEM
    13. Jarvis, EAA; Hayes, RL; Carter, EA
      Effects of oxidation on the nanoscale mechanisms of crack formation in aluminum

      CHEMPHYSCHEM
    14. Mauksch, M; Brauer, M; Weston, J; Anders, E
      New insights into the mechanistic details of the carbonic anhydrase cycle as derived from the model system [(NH3)(3)Zn(OH)](+)/CO2: How does the H2O/HCO(3)(-)replacement step occur?

      CHEMBIOCHEM
    15. Ogliaro, FO; de Visser, SR; Cohen, S; Kaneti, J; Shaik, S
      The experimentally elusive oxidant of cytochrome P450: A theoretical "trapping" defining more closely the "real" species

      CHEMBIOCHEM
    16. Jacob, T; Fricke, B; Anton, J; Varga, S; Bastug, T; Fritzsche, S; Sepp, WD
      Cluster-embedding method to simulate large cluster and surface problems

      EUROPEAN PHYSICAL JOURNAL D
    17. Jodicke, T; Menges, F; Kehr, G; Erker, G; Howeler, U; Frohlich, R
      Conformational features of group-4 ansa-metallocenes with long -(CH2)(n) -Chains connecting their cyclopentadienyl ligands

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    18. Milcic, M; Zaric, SD
      Intramolecular metal ligand aromatic cation-pi interactions in crystal structures of transition metal complexes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    19. Deubel, DV; Sundermeyer, J; Frenking, G
      Olefin epoxidation with transition metal eta(2)-peroxo complexes: The control of reactivity

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    20. Kostler, W; Linti, G
      Synthesis and structures of boron- and aluminum-containing spirocycles with P-P units

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    21. Gisdakis, P; Rosch, N; Bencze, E; Mink, J; Goncalves, IS; Kuhn, FE
      Monomer-dimer equilibria of oxo/imido complexes of heptavalent rhenium: Theoretical and spectroscopic investigations

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    22. Gomez, M; Jansat, S; Muller, G; Noguera, G; Teruel, H; Moliner, V; Cerrada, E; Hursthouse, M
      First dioxomolybdenum(VI) complexes containing chiral oxazoline ligands: Synthesis, characterization and catalytic activity

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    23. Nemykin, VN; Kobayashi, N; Chernii, VY; Belsky, VK
      Mossbauer, crystallographic, and density functional theoretical investigation of the electronic structure of bis-ligated low-spin iron(II) phthalocyanines

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    24. Fox, T; Burger, P
      Photochemically induced silicon-carbon bond cleavage in a dimethylsilyl-bridged dicyclopentadienyl diruthenium complex

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    25. Goldoni, F; Antolini, L; Pourtois, G; Schenning, PHJ; Janssen, RAJ; Lazzaroni, R; Bredas, JL; Meijer, EW
      Effect of ion coordination on the conformational and electronic structure of 3,4-bis(alkylthio)thiophenes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    26. Schoeller, W; Rozhenko, AB
      On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    27. Fleischer, H
      Molecular "floppyness" and the Lewis acidity of silanes: A density functional theory study

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    28. Narbutt, J; Czerwinski, M; Krejzler, J
      Seven-coordinate d(0) and d(10) ions - Computational and experimental studies on tris(tropolonato)metal(III)-TOPO adducts

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    29. Castarlenas, R; Esteruelas, MA; Jean, Y; Lledos, A; Onate, E; Tomas, J
      Formation and stereochemistry of octahedral cationic hydride-azavinylideneosmium(IV) complexes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    30. Dey, S; Jain, VK; Knoedler, A; Kaim, W; Zalis, S
      Platinum(II) complexes of 2-(dimethylamino)ethylselenolate - Donor-acceptor inter-ligand interactions as evident from experimental and TD-DFT computational analysis

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    31. Rupp, E; Nowak, F; Fiechter, S; Reck, G; Eyert, V; Alonso-Vante, N; Tributsch, H
      A new cubane-type Ru-4(CO)(12)(mu(3)-Se)(4) tetramer tailored for water photooxidation catalysis

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    32. Schatzschneider, U; Weyhermuller, T; Rentschler, E
      Metal complexes with nitronyl nitroxide substituted phenolate ligands providing new magnetic exchange interaction pathways - Synthesis, structures, magnetic dilution studies, and ab initio calculations

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    33. Gisdakis, P; Rosch, N
      Solvent effects on the activation barriers of olefin epoxidation - A density functional study

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    34. Diaz, N; Suarez, D; Sordo, TL
      Theoretical study of amine-assisted aminolysis of penicillins - The kinetic role of the carboxylate group

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    35. Muller, D; Beckert, R; Weston, J; Gunther, W; Gorls, H; Friedrich, M
      Ketene-N,N-acetals as key intermediates in the formation of tetraazapentafulvadienes

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    36. Ochoa, E; Mann, M; Sperling, D; Fabian, J
      A combined density functional and ab initio quantum chemical study of the Brandi reaction

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    37. Fabian, WMF; Bowden, K
      Ab initio and density functional calculations on the ring-chain tautomerism of gamma-oxocarboxylic acids

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    38. Endtner, R; Loick, C; Rentschler, E; Sicking, W; Boese, R; Sustmann, R
      2-(2-methyl-1,3-propanediol)-4,4,5,5-tetramethyl-3-oxylimidazoline 1-oxide- An antiferromagnetically coupled nitronyl nitroxide

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    39. Fraile, JM; Garcia, JI; Gomez, MA; de la Hoz, A; Mayoral, JA; Moreno, A; Prieto, P; Salvatella, L; Vazquez, E
      Tandem Diels-Alder aromatization reactions of furans under unconventional reaction conditions - Experimental and theoretical studies

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    40. Bagno, A; Kantlehner, W; Scherr, O; Vetter, J; Ziegler, G
      New formylating agents - Preparative procedures and mechanistic investigations

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    41. Hess, BA
      Do bicyclic forms of m- and p-benzyne exist?

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    42. Maier, O; Frohlich, R; Wurthwein, EU
      Polydonor-substituted 1-oxa- and 1-thia-3,5-diazahexatrienes: Synthesis, structures, ring-chain tautomerism and theoretical calculations

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    43. Rademacher, P; Marzinzik, AL; Kowski, K; Weiss, ME
      Photoelectron spectra, electronic structures, and conformational properties of (E)-stilbene, styrylthiophenes, and (thienylethenyl)pyridines

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    44. Loss, S; Magistrato, A; Cataldo, L; Hoffmann, S; Geoffroy, M; Rothlisberger, U; Grutzmacher, H
      Isolation of a highly persistent diphosphanyl radical: The phosphorus analogue of a hydrazyl

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    45. Sohnel, T; Hermann, H; Schwerdtfeger, P
      Towards the understanding of solid-state structures: From cubic to chainlike arrangements in group 11 halides

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    46. Grunenberg, J
      Intrinsic bond strengths of multiple C-C, Si-Si, and C-Si bonds

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    47. Musch, PW; Engels, B
      Which structural elements are relevant for the efficacy of neocarzinostatin?

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    48. Kaupp, M
      "Non-VSEPR" structures and bonding in d(0) systems

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    49. Haenel, MW; Oevers, S; Angermund, K; Kaska, WC; Fan, HJ; Hall, MB
      Thermally stable homogeneous catalysts for alkane dehydrogenation

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    50. Reinhardt, S; Marian, CM; Frank, I
      The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia - An ab initio molecular dynamics study

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    51. Hahn, FE; Le Van, D; Moyes, MC; von Fehren, T; Frohlich, R; Wurthwein, EU
      Unusual formation of an azaphospholene from 1,3,4,5-tetramethylimidazol-2-ylidene and di(isopropyl)aminophosphaalkyne

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    52. Yamakawa, M; Yamada, I; Noyori, R
      CH/pi attraction: The origin of enantioselectivity in transfer hydrogenation of aromatic carbonyl compounds catalyzed by chiral eta(6)-arene-ruthenium(II) complexes

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    53. de Visser, SP; Ogliaro, F; Shaik, S
      How does ethene inactivate cytochrome P450 En Route to its epoxidation? A density functional study

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    54. Ogliaro, F; de Visser, SP; Groves, JT; Shaik, S
      Chameleon states: High-valent metal-oxo species of cytochrome P450 and itsruthenium analogue

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    55. Muller, JFK; Kulicke, KJ; Neuburger, M; Spichty, M
      Carbanions substituted by transition metals: Synthesis, structure, and configurational restrictions of a lithium titanium phosphonate

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    56. Bagno, A; Saielli, G; Scorrano, G
      DFT calculation of intermolecular nuclear spin-spin coupling in van der Waals dimers

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    57. Chen, Y; Hartmann, M; Diedenhofen, M; Frenking, G
      Turning a transition state into a minimum - The nature of the bonding in diplumbylene compounds RPbPbR (R = H, Ar)

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    58. El-Bahraoui, J; Wiest, O; Feichtinger, D; Plattner, DA
      Rate enhancement and enantioselectivity of the Jacobsen-Katsuki epoxidation: The significance of the sixth coordination site

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    59. Burger, P
      [Me2C(eta(5)-C5H4)(2)Ru-2(CO)(4)] - An organometallic thermo-optical switch

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    60. Reiher, M; Sellmann, D; Hess, BA
      Stabilization of diazene in Fe(II)-sulfur model complexes relevant for nitrogenase activity. I. A new approach to the evaluation of intramolecular hydrogen bond energies

      THEORETICAL CHEMISTRY ACCOUNTS
    61. Straka, M; Dyall, KG; Pyykko, P
      Ab initio study of bonding trends for f(0) actinide oxyfluoride species

      THEORETICAL CHEMISTRY ACCOUNTS
    62. Mandelbaum, D; Alikhani, ME
      Theoretical study of group 11 metal-silonyl complexes: M-SiO and M-(SiO)(2) (M = Cu, Ag, or Au)

      THEORETICAL CHEMISTRY ACCOUNTS
    63. Vedernikova, I; Claeys, M; Salahub, DR; Casida, ME
      Excitation processes in alkali-cationized esters: a molecular orbital study

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    64. Gomes, JRB; Gomes, JANF; Illas, F
      First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    65. Kryachko, ES; Nguyen, MT; Zeegers-Huyskens, T
      Theoretical study of tautomeric forms of uracil. 1. Relative order of stabilities and their relation to proton affinities and deprotonation enthalpies

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Boldyrev, AI; Wang, LS
      Beyond classical stoichiometry: Experiment and theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Evans, CJ; Gerry, MCL
      Pure rotational spectrum and structure of platinum monocarbonyl, PtCO

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Fronzoni, G; Colavita, P; Stener, M; De Alti, G; Decleva, P
      Theoretical study of photoionization processes in Fe(C5H5)(2)

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Wetmore, SD; Schofield, R; Smith, DM; Radom, L
      A theoretical investigation of the effects of electronegative substitutionon the strength of C-H center dot center dot center dot N hydrogen bonds

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Mohr, M; Bryce, RA; Hillier, IH
      Quantum chemical studies of carbohydrate reactivity: Acid catalyzed ring opening reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Citra, A; Wang, XF; Bare, WD; Andrews, L
      Reactions of laser-ablated platinum with nitrogen: Matrix infrared spectraof platinum nitride, complexes, and anions

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. Krim, L; Alikhani, EM; Manceron, L
      Infrared spectrum of the palladium nitrosyl complex isolated in solid argon

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. Alikhani, ME; Krim, L; Manceron, L
      Infrared spectra and structures of nickel and palladium dinitrosyl complexes isolated in solid argon

      JOURNAL OF PHYSICAL CHEMISTRY A
    74. Mebel, AM; Hwang, DY
      Theoretical study of the reaction mechanism of Fe atoms with H2O, H2S, O-2and H+

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. Danset, D; Manceron, L; Andrews, L
      Vibrational spectra of nickel and platinum dioxide molecules isolated in solid argon

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Zhou, MF; Zhang, LN; Qin, QZ
      Chromium oxide complexes with dinitrogen. Formation and characterization of the (NN)(x)CrO and (NN)(x)CrO2 (x=1,2)

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Chatterjee, A; Iwasaki, T
      A reactivity index study to choose the best template for a particular zeolite synthesis

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Kovacs, A; Izvekov, V; Zauer, K; Ohta, K
      Strong intramolecular hydrogen bonding and molecular vibrations of 9-hydroxyphenalen-1-one

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Stein, M; van Lenthe, E; Baerends, EJ; Lubitz, W
      g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexesfor the active center of [NiFe]-hydrogenase

      JOURNAL OF PHYSICAL CHEMISTRY A
    80. Neese, F
      Theoretical study of ligand superhyperfine structure. Application to Cu(II) complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. Sankaran, K; Sundararajan, K; Viswanathan, KS
      Matrix isolation infrared studies of the reactions of laser-ablated uranium with N-2: Reactions beyond insertion into N-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    82. Kryachko, ES; Nguyen, MT; Zeegers-Huyskens, T
      Theoretical study of uracil tautomers. 2. Interaction with water

      JOURNAL OF PHYSICAL CHEMISTRY A
    83. Senge, MO; Flogel, O; Ruhlandt-Senge, K
      2,3,7,8,12,13,17,18-octachloroporphyrin

      JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
    84. Attina, M; Cacace, F; Cartoni, A; Rosi, M
      Gas-phase electrophilic fluorination of methanol by XeF+. Formation and characterization of protonated methyl hypofluorite and hypoxenite

      JOURNAL OF MASS SPECTROMETRY
    85. Skalli, MK; Markovits, A; Minot, C; Belmajdoub, A
      A theoretical investigation of the role of AIR(3) as cocatalyst

      CATALYSIS LETTERS
    86. Dmitrenko, O; Frederick, JH; Reischl, W
      Previtamin D conformations and the wavelength-dependent photoconversions of previtamin D

      JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
    87. Song, XY; Nie, Y; Bu, YX
      Novel bonding character of the cyclic AlS2 and GaS2 systems

      CHINESE JOURNAL OF CHEMISTRY
    88. Yamada, Y; Shimasaki, H; Okamura, Y; Ono, Y; Katsumata, K
      Mossbauer study of the reaction of laser-evaporated iron atoms with nitrogen molecules in low-temperature argon matrices

      APPLIED RADIATION AND ISOTOPES
    89. Gritsan, NP; Pritchina, EA
      Are aroylnitrenes species with a singlet ground state?

      MENDELEEV COMMUNICATIONS
    90. Mortensen, JJ; Parrinello, M
      Localized non-orthogonal orbitals in silicon

      JOURNAL OF PHYSICS-CONDENSED MATTER
    91. Sellmann, D; Blum, N; Heinemann, FW; Hess, BA
      Synthesis, reactivity, and structure of strictly homologous 18 and 19 valence electron iron nitrosyl complexes

      CHEMISTRY-A EUROPEAN JOURNAL
    92. Ahlberg, P; Karlsson, A; Goeppert, A; Lill, SON; Diner, P; Sommer, J
      Solvated CH5+ in liquid superacid

      CHEMISTRY-A EUROPEAN JOURNAL
    93. Goldfuss, B; Loschmann, T; Rominger, F
      Phosphinofenchol or metastable phosphorane? Phosphorus derivatives of fenchol

      CHEMISTRY-A EUROPEAN JOURNAL
    94. Sundermann, A; Uzan, O; Martin, JML
      Computational study of a new Heck reaction mechanism catalyzed by palladium(II/IV) species

      CHEMISTRY-A EUROPEAN JOURNAL
    95. King, RA; Luthi, HP; Schaefer, HF; Glarner, F; Burger, U
      The photohydration of N-alkylypyridinium salts: Theory and experiment

      CHEMISTRY-A EUROPEAN JOURNAL
    96. Maurette, L; Godard, C; Frau, S; Lepetit, C; Soleilhavoup, M; Chauvin, R
      On ring carbomers of cyclobutane, cyclopentane, and cyclodecane and cyclization reactions through bis(alkynyl-propargyl) coupling

      CHEMISTRY-A EUROPEAN JOURNAL
    97. Boronat, M; Zicovich-Wilson, CM; Viruela, P; Corma, A
      Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: Influence of method, model size, and structural constraints

      CHEMISTRY-A EUROPEAN JOURNAL
    98. Jacobsen, H; Cavallo, L
      A possible mechanism for enantioselectivity in the chiral epoxidation of olefins with [Mn(salen)] catalysts

      CHEMISTRY-A EUROPEAN JOURNAL
    99. Feichtinger, D; Plattner, DA
      Probing the reactivity of oxomanganese-salen complexes: An electrospray tandem mass spectrometric study of highly reactive intermediates

      CHEMISTRY-A EUROPEAN JOURNAL
    100. Rodriguez-Fortea, A; Alemany, P; Alvarez, S; Ruiz, E
      Exchange coupling in carboxylato-bridged dinuclear copper(II) compounds: Adensity functional study

      CHEMISTRY-A EUROPEAN JOURNAL


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Documento generato il 24/01/21 alle ore 05:33:35