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    1. Boutreau, L; Tortajada, J; Luna, A; Alcami, M; Mo, O; Yanez, M
      Perturbation of the intramolecular hydrogen bonds of glucose by Cu+ association

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    2. Shalabi, AS; Eid, KM
      F-2-defect-based model for latent image formation and interactions of O, O- and O2- adsorbates at AgCl and AgBr (001) surfaces: DFT calculations

      JOURNAL OF MOLECULAR MODELING
    3. Bureau, C; Doneux, C; Charlier, J; Anthoine, JL; Chong, DP
      Ring hydrolysis in the electro-oxidation of pyrrolidone analogues

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    4. Kubicki, JD
      Interpretation of vibrational spectra using molecular orbital theory calculations

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    5. Sigurdsson, S; Stromberg, R
      Evaluation of several economical computational methods for geometry optimisation of phosphorus acid derivatives

      NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS
    6. Deubel, DV; Sundermeyer, J; Frenking, G
      In search of catalytically active species in the surfactant-mediated biphasic alkene epoxidation with Mimoun-type complexes

      ORGANIC LETTERS
    7. Moss, RA; Zheng, FM; Krogh-Jespersen, K
      Rearrangement kinetics of spiropentylchlorocarbene, [3]triangulylchlorocarbene, and related species

      ORGANIC LETTERS
    8. Rovira, C; Novoa, JJ
      A first-principles computation of the low-energy polymorphic forms of the acetic acid crystal. A test of the atom-atom force field predictions

      JOURNAL OF PHYSICAL CHEMISTRY B
    9. Sierka, M; Sauer, J
      Proton mobility in chabazite, faujasite, and ZSM-5 zeolite catalysts, comparison based on ab initio calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    10. Krauss, M; Gilson, HSR; Gresh, N
      Structure of the first-shell active site in metallolactamase: Effect of water ligands

      JOURNAL OF PHYSICAL CHEMISTRY B
    11. Ayala, R; Marcos, ES; Diaz-Moreno, S; Sole, VA; Munoz-Paez, A
      Geometry and hydration structure of Pt(II) square planar complexes [Pt(H2O)(4)](2+) and [PtCl4](2-) as studied by X-ray absorption spectroscopies andquantum-mechanical computations

      JOURNAL OF PHYSICAL CHEMISTRY B
    12. Worthington, SE; Roitberg, AE; Krauss, M
      An MD/QM study of the chorismate mutase-catalyzed Claisen rearrangement reaction

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Worthington, SE; Krauss, M
      The Claisen rearrangement of an unusual substrate in chorismate mutase

      JOURNAL OF PHYSICAL CHEMISTRY B
    14. Dura-Vila, V; Gale, JD
      A first principles study of palladium clusters in gmelinite and their interaction with CO

      JOURNAL OF PHYSICAL CHEMISTRY B
    15. 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
    16. Kawatsu, T; Kakitani, T; Yamato, T
      Worm model for electron tunneling in proteins: Consolidation of the pathway model and the Dutton plot

      JOURNAL OF PHYSICAL CHEMISTRY B
    17. Steckel, JA; Phung, T; Jordan, KD; Nachtigall, P
      Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    18. Pettersen, D; Amedjkouh, M; Lill, SON; Dahlen, K; Ahlberg, P
      Kinetic and computational studies of the composition and structure of activated complexes in the asymmetric deprotonation of cyclohexene oxide by a norephedrine-derived chiral lithium amide

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    19. Schmittel, M; Steffen, JP; Maywald, M; Engels, B; Helten, H; Musch, P
      Ring size effects in the C-2-C-6 biradical cyclisation of enyne-allenes and the relevance for neocarzinostatin

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    20. Boman, P; Eliasson, B; Grimm, RA; Staley, SW
      Bond shift and charge transfer dynamics in methylene- and dimethylsilyl-bridged dicyclooctatetraene dianions

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    21. Dua, S; Bowie, JH
      A novel anion rearrangement. The conversion of [CC(O)(CN)](-) to [NCCCO](-) in the gas phase: a joint experimental and theoretical study

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    22. Cross, W; Hawkes, GE; Kroemer, RT; Liedl, KR; Loerting, T; Nasser, R; Pritchard, RG; Steele, M; Watkinson, M; Whiting, A
      The structure, modelling and dynamics of hindered 5,6-diarylacenaphthenes

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    23. Blockhuys, F; Hinchley, SL; Robertson, HE; Blake, AJ; McNab, H; Despinoy, XLM; Harris, SG; Rankin, DWH
      Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffraction

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    24. Alifantes, J; Lapis, AAM; Martins, JED; Costa, VEU
      On the mechanism of skeletal rearrangements in the acid catalysed acetylation of isodrin

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    25. Lill, SON; Pettersen, D; Amedjkouh, M; Ahlberg, P
      2-(lithiomethyl)-1-methylimidazole as a non-reactive bulk base and its novel mixed dimer with a chiral lithium amide in catalytic stereoselective deprotonation

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    26. Andrews, PC; Armstrong, DR; Raston, CL; Roberts, BA; Skelton, BW; White, AH
      Alkali metal and magnesium enamides from metallation of the alkyl ligands [(2-Pyr)(SiMe3)CH2] and [6-Me-(2-Pyr)(SiMe3)CH2]: a solid state and ab initio study

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    27. Armstrong, DR; Clegg, W; Mulvey, RE; Rowlings, RB
      Synthesis and crystal structure of the new heteroleptic magnesium bis(amide) [{Mg[mu-N(H)Ph][N(SiMe3)(2)]center dot THF}(2)], and density functional MO calculations on model systems

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    28. Hinchley, SL; Smart, BA; Morrison, C; Robertson, HE; Rankin, DWH; Coxall, RA; Parsons, S; Zink, R; Siegl, H; Hassler, K; Mawhorter, R
      Molecular, structure of (BuCl2SiSiCl2But)-Cl-t in the gas phase by electron diffraction and ab initio calculations. Molecular structures of the compounds (BuX2SiSiX2But)-X-t (X = Cl, Br or I) by vibrational spectroscopy, X-ray crystallography and ab initio calculations

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    29. Xia, J; Li, SA; Shi, YB; Yu, KB; Tang, WX
      Elucidation of the mechanism of carboxy ester cleavage promoted by a Cu(II) alkoxide complex of a tripodal ligand (N3OX)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    30. Tattershall, BW; Sandham, EL
      Interdependence of phosphorus-31-selenium-77 NMR coupling constants in bicyclic phosphorus selenide compounds

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    31. D'Anna, B; Langer, S; Ljungstrom, E; Nielsen, CJ; Ullerstam, M
      Rate coefficients and Arrhenius parameters for the reaction of the NO3 radical with acetaldehyde and acetaldehyde-1d

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    32. Cao, ZX; Peyerimhoff, SD
      Electronic spectra of linear isoelectronic species HC6H+, C6H, HC5N+

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    33. Lischka, H; Shepard, R; Pitzer, RM; Shavitt, I; Dallos, M; Muller, T; Szalay, PG; Seth, M; Kedziora, GS; Yabushita, S; Zhang, ZY
      High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    34. Kohn, A; Weigend, F; Ahlrichs, R
      Theoretical study on clusters of magnesium

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    35. Ohrn, A; Christiansen, O
      Electronic excitation energies of pyrimidine studied using coupled clusterresponse theory

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    36. Shoeib, T; Rodriquez, CF; Siu, KWM; Hopkinson, AC
      A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    37. Leonard, C; Chambaud, G; Rosmus, P; Carter, S; Handy, NC
      The selective population of the vibrational levels of thioformaldehyde

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    38. Kalvoda, S; Paulus, B; Dolg, M; Stoll, H; Werner, HJ
      Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)(2-) (n=5-12) and B4H4

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    39. Tulej, M; Guthe, F; Pachkov, MV; Tikhomirov, K; Xu, R; Jungen, M; Maier, JP
      Feshbach states of the propadienylidene anion H2CCC-

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    40. Silhan, M; Nachtigallova, D; Nachtigall, P
      Characterization of Ag+ sites in ZSM-5: A combined quantum mechanics/interatomic potential function study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    41. Gwaltney, SR; Head-Gordon, M
      Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    42. Jurecka, P; Nachtigall, P; Hobza, P
      RI-MP2 calculations with extended basis sets - a promising tool for study of H-bonded and stacked DNA base pairs

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    43. Puzzarini, C; Cazzoli, G; Dore, L; Gambi, A
      Molecular structure of cis-1-chloro-2-fluoroethylene from ab initio calculations and microwave spectroscopy

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    44. Reva, ID; Ilieva, SV; Fausto, R
      Conformational isomerism in methyl cyanoacetate: A combined matrix-isolation infrared spectroscopy and molecular orbital study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    45. Beckers, H; Burger, H; Paplewski, P; Bogey, M; Demaison, J; Drean, P; Walters, A; Breidung, J; Thiel, W
      Millimeter-wave spectroscopy, high resolution infrared spectrum, ab initiocalculations, and molecular geometry of FPO

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    46. Toniolo, A; Granucci, G; Inglese, S; Persico, M
      Theoretical study of the photodissociation dynamics of ClOOCl

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    47. Burda, JV; Sponer, J; Leszczynski, J
      The influence of square planar platinum complexes on DNA base pairing. An ab initio DFT study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    48. Reis, H; Raptis, SG; Papadopoulos, MG
      Comparison of the non-linear optical properties of a dimethylaminostilbenederivative containing a molybdenum mononitrosyl redox centre and of p,p '-dimethylaminonitrostilbene, calculated by ab-initio methods

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    49. Schreiber, M; Buss, V; Fulscher, MP
      The electronic spectra of symmetric cyanine dyes: A CASPT2 study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    50. Lin, H; He, SG; Wang, XG; Yuan, LF; Burger, H; D'Eu, JF; Reuter, N; Thiel, W
      The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    51. Auer, AA; Gauss, J
      Equilibrium structure and fundamental frequencies of allene

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    52. Davey, JB; Legon, AC
      Rotational spectroscopy of the gas phase complex of water and bromine monochloride in the microwave region: Geometry, binding strength and charge transfer

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    53. Hocquet, A
      Intramolecular hydrogen bonding in 2 '-deoxyribonucleosides: an AIM topological study of the electronic density

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    54. Lamarche, O; Platts, JA; Hersey, A
      Theoretical prediction of the polarity/polarizability parameter pi(H)(2)

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    55. Cronstrand, P; Christiansen, O; Norman, P; Agren, H
      Ab initio modeling of excited state absorption of polyenes

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    56. Juselus, J; Sundholm, D
      The aromaticity and antiaromaticity of dehydroannulenes

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    57. Botschwina, P; Stoll, H
      The hydrogen-bonded cluster anions Br-center dot center dot center dot HCCH and I-center dot center dot center dot HCCH: results of coupled cluster calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    58. Cook, PA; Ashfold, MNR; Jee, YJ; Jung, KH; Harich, S; Yang, XM
      Vacuum ultraviolet photochemistry of methane, silane and germane

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    59. Zink, R; Tekautz, G; Kleewein, A; Hassler, K
      Gauche, ortho, transoid and anti conformations of the tetrasilanes SiMe3SiX2SiX2SiMe3 (X = H, F, Cl, Br, I): A computational and vibrational spectroscopic study

      CHEMPHYSCHEM
    60. Naumkin, FY
      Binding in the Ar-I-2(X-1 Sigma(+)(g)) complex: A challenge for theory andexperiment

      CHEMPHYSCHEM
    61. Paulsen, H; Grunsteudel, H; Meyer-Klaucke, W; Gerdan, M; Grunsteudel, HF; Chumakov, AI; Ruffer, R; Winkler, H; Toftlund, H; Trautwein, AX
      The spin-crossover complex [Fe(tpa)(NCS)(2)] - Investigated by synchrotron-radiation based spectroscopies

      EUROPEAN PHYSICAL JOURNAL B
    62. Calzado, CJ; Malrieu, JP
      Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers

      EUROPEAN PHYSICAL JOURNAL B
    63. 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
    64. Pettinari, C; Marchetti, F; Cingolani, A; Gindulyte, A; Massa, L; Rossi, M; Caruso, F
      syn-anti Conversion in octahedral bis(beta-diketonato)diorganotin(IV) derivatives containing fluorinated 4-acyl-5-pyrazolonato donors

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

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    66. Strohmann, C; Ulbrich, O; Auer, D
      Crystal structures and Si-29 NMR calculations of amino-functionalized silyllithium compounds

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

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    68. 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
    69. Uhl, W; Breher, F; Mbonimana, A; Gauss, J; Haase, D; Lutzen, A; Saak, W
      New carbaalanes - (AlMe)(8)(CCH2Me)(5)(C=C-Me) and the THF adduct (AlMe)(8)(CCH2Me)(5)H center dot 2THF

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    70. Schoeller, WW; Rozhenko, AB; Grigoleit, S
      On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    71. Bonchio, M; Bortolini, O; Conte, V; Moro, S
      Characterization and reactivity of triperoxo vanadium complexes in protic solvents

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    72. 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
    73. Buhl, M; Terstegen, F; Loffler, F; Meynhardt, B; Kierse, S; Muller, M; Nather, C; Luning, U
      On the mechanism and stereoselectivity of the copper(I)-catalyzed cyclopropanation of olefins - A combined experimental and density functional study

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

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    75. Brown, SP; Schaller, T; Seelbach, UP; Koziol, F; Ochsenfeld, C; Klarner, FG; Spiess, HW
      Structure and dynamics of the host-guest complex of a molecular tweezer: Coupling synthesis, solid-state NMR, and quantum-chemical calculations

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    76. Schisler, A; Lonnecke, P; Huniar, U; Ahlrichs, R; Hey-Hawkins, E
      Sodium tetra-tert-butylcyclopentaphosphanide: Synthesis, structure, and unexpected formation of a nickel(0) tri-tert-butylcyclopentaphosphene complex

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

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

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    79. 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
    80. Fernandez, I; Ruiz, R; Faus, J; Julve, M; Lloret, F; Cano, J; Ottenwaelder, X; Journaux, Y; Munoz, MC
      Ferromagnetic coupling through spin polarization in a dinuclear copper(II)metallacyclophane

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    81. Cacace, F; de Petris, G; Rosi, M; Troiani, A
      Ionization of O-3 in excess N-2: A new route to N2O via intermediate N2O3+complexes

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    82. 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
    83. Chen, ZF; Jiao, HJ; Buhl, M; Hirsch, A; Thiel, W
      Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues

      THEORETICAL CHEMISTRY ACCOUNTS
    84. Jaszunski, M; Rizzo, A; Jorgensen, P
      Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities

      THEORETICAL CHEMISTRY ACCOUNTS
    85. Sekiya, M; Noro, T; Osanai, Y; Koga, T
      Contracted polarization functions for the atoms Ca, Ga-Kr, Sr, and In-Xe

      THEORETICAL CHEMISTRY ACCOUNTS
    86. Masamura, M
      The effect of basis set superposition error on the convergence of interaction energies

      THEORETICAL CHEMISTRY ACCOUNTS
    87. Ricca, A; Bauschlicher, CW
      A correlation-consistent basis set for Fe

      THEORETICAL CHEMISTRY ACCOUNTS
    88. Tomonari, M; Tanaka, K
      Ab-initio study on low-lying states of the TiSi molecule

      THEORETICAL CHEMISTRY ACCOUNTS
    89. Salazar, MC; Paz, JL; Hernandez, AJ; Manzanares, CI; Ludena, EV
      A density functional theory test study on the N2 center dot center dot center dot He dimer

      THEORETICAL CHEMISTRY ACCOUNTS
    90. Raub, S; Jansen, G
      A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules

      THEORETICAL CHEMISTRY ACCOUNTS
    91. Halls, MD; Velkovski, J; Schlegel, HB
      Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP,B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set

      THEORETICAL CHEMISTRY ACCOUNTS
    92. Ryde, U; Olsson, MHM; Roos, BO; Borin, AC
      A theoretical study of the copper-cysteine bond in blue copper proteins

      THEORETICAL CHEMISTRY ACCOUNTS
    93. Cooper, DL
      Spin-coupled description of the chemical bonding to hypercoordinate chlorine

      THEORETICAL CHEMISTRY ACCOUNTS
    94. Faegri, K
      Relativistic Gaussian basis sets for the elements K-Uuo

      THEORETICAL CHEMISTRY ACCOUNTS
    95. Angeli, C; Cimiraglia, R
      Multireference perturbation CI IV. Selection procedure for one-electron properties

      THEORETICAL CHEMISTRY ACCOUNTS
    96. Probst, M; Deutsch, H; Becker, K; Mark, TD
      Calculations of absolute electron-impact ionization cross sections for molecules of technological relevance using the DM formalism

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    97. Pascoli, G; Lavendy, H
      Comparative ab initio studies of heteroatom-doped carbon clusters CnXp+ (X= P, S; n+p=3-6)

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    98. Bluhm, BK; Shields, SJ; Bayse, CA; Hall, MB; Russell, DH
      Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    99. Atzei, D; De Filippo, D; Rossi, A; Porcelli, M
      X-ray photoelectron spectra of Pd(II) and Pt(II) complexes with 1,3-thiazolidine-2-thione. A quantum mechanics study on the free ligand

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    100. Dickens, JE; Irvine, WM; Nummelin, A; Mollendal, H; Saito, S; Thorwirth, S; Hjalmarson, A; Ohishi, M
      Searches for new interstellar molecules, including a tentative detection of aziridine and a possible detection of propenal

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY


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Documento generato il 27/01/21 alle ore 10:21:37