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La ricerca find articoli where soggetti phrase all words 'density functional theory' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 4038 riferimenti
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    1. Diao, YL; Walawender, WP; Fan, LT
      Activated carbons prepared from phosphoric acid activation of grain sorghum

      BIORESOURCE TECHNOLOGY
    2. Cortright, RD; Dumesic, JA
      Kinetics of heterogeneous catalytic reactions: Analysis of reaction schemes

      ADVANCES IN CATALYSIS, VOL 46
    3. Mischler, C; Baschnagel, J; Dasgupta, S; Binder, K
      Structure and dynamics of thin polymer films: a case study with the bond-fluctuation model

      POLYMER
    4. Barrientos, C; Redondo, P; Largo, A
      Ionization and protonation of MgC3: A theoretical study

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    5. 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
    6. Konuklar, FAS; Aviyente, V; Sen, TZ; Bahar, I
      Modeling the deamidation of asparagine residues via succinimide intermediates

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

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    8. Wasileski, SA; Weaver, MJ; Koper, MTM
      Potential-dependent chemisorption of carbon monoxide on platinum electrodes: new insight from quantum-chemical calculations combined with vibrationalspectroscopy

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    9. Cygan, RT
      Molecular modeling in mineralogy and geochemistry

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    10. Rosso, KM
      Structure and reactivity of semiconducting mineral surfaces: Convergence of molecular modeling and experiment

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    11. Sherman, DM
      Quantum chemistry and classical simulations of metal complexes in aqueous solutions

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    12. Tossell, JA
      Calculating the NMR properties of minerals, glasses, and aqueous species

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    13. Kratzer, P; Scheffler, M
      Surface knowledge: Toward a predictive theory of materials

      COMPUTING IN SCIENCE & ENGINEERING
    14. Nakano, A; Bachlechner, ME; Kalia, RK; Lidorikis, E; Vashishta, P; Voyiadjis, GZ; Campbell, TJ; Ogata, S; Shimojo, F
      Multiscale simulation of nanosystems

      COMPUTING IN SCIENCE & ENGINEERING
    15. Sousa, C; Bertin, V; Illas, F
      Theoretical study of the interaction of molecular hydrogen with PdCu(111) bimetallic surfaces

      JOURNAL OF PHYSICAL CHEMISTRY B
    16. Borowski, T; Krol, M; Chruszcz, M; Broclawik, E
      First principle calculations for the non-heme iron centers of lipoxygenases: Geometrical and spectral properties

      JOURNAL OF PHYSICAL CHEMISTRY B
    17. Topol, IA; Nemukhin, AV; Dobrogorskaya, YI; Burt, SK
      Interactions of azodicarbonamide (ADA) species with the model zinc finger site: Theoretical support of the zinc finger domain destruction in the HIV-1 nucleocapsid protein (NCp7) by ADA

      JOURNAL OF PHYSICAL CHEMISTRY B
    18. Konduru, MV; Chuang, SSC; Kang, XH
      Probing the reactivity of adsorbed NO species by the CO and H-2 pulse during NO decomposition on Cu-ZSM-5

      JOURNAL OF PHYSICAL CHEMISTRY B
    19. Hsu, CP; Walla, PJ; Head-Gordon, M; Fleming, GR
      The role of the S-1 state of carotenoids in photosynthetic energy transfer: The light-harvesting complex II of purple bacteria

      JOURNAL OF PHYSICAL CHEMISTRY B
    20. Dudev, T; Lim, C
      Modeling Zn2+-cysteinate complexes in proteins

      JOURNAL OF PHYSICAL CHEMISTRY B
    21. Smith, DMA; Adamowicz, L
      A dynamic model for electron transport in DNA

      JOURNAL OF PHYSICAL CHEMISTRY B
    22. Murata, K; Kaneko, K
      The general equation of supercritical gas adsorption isotherm

      JOURNAL OF PHYSICAL CHEMISTRY B
    23. Sherer, EC; Bono, SJ; Shields, GC
      Further quantum mechanical evidence that difluorotoluene does not hydrogenbond

      JOURNAL OF PHYSICAL CHEMISTRY B
    24. Ghosh, A; Halvorsen, I; Nilsen, HJ; Steene, E; Wondimagegn, T; Lie, R; van Caemelbecke, E; Guo, N; Ou, ZP; Kadish, KM
      Electrochemistry of nickel and copper beta-octahalogeno-meso-tetraarylporphyrins. Evidence for important role played by saddling-induced metal(d(x2)-(y2))-porphyrin("a(2u)") orbital interactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    25. Raugei, S; Klein, ML
      Ab initio molecular dynamics investigation of the formyl cation in the superacid SbF5/HF

      JOURNAL OF PHYSICAL CHEMISTRY B
    26. Iarlori, S; Ceresoli, D; Bernasconi, M; Donadio, D; Parrinello, M
      Dehydroxylation and silanization of the surfaces of beta-cristobalite silica: An ab initio simulation

      JOURNAL OF PHYSICAL CHEMISTRY B
    27. Miyahara, T; Tokita, Y; Nakatsuji, H
      SAC/SAC-CI study of the ground, excited, and ionized states of cytochromesP450CO

      JOURNAL OF PHYSICAL CHEMISTRY B
    28. Ravikovitch, PI; Neimark, AV
      Characterization of micro- and mesoporosity in SBA-15 materials from adsorption data by the NLDFT method

      JOURNAL OF PHYSICAL CHEMISTRY B
    29. Mihaleva, VV; van Santen, RA; Jansen, APJ
      A DFT study of methanol adsorption in 8T rings of chabazite

      JOURNAL OF PHYSICAL CHEMISTRY B
    30. Vishnyakov, A; Neimark, AV
      Studies of liquid-vapor equilibria, criticality, and spinodal transitions in nanopores by the gauge cell Monte Carlo simulation method

      JOURNAL OF PHYSICAL CHEMISTRY B
    31. Liu, Y; Tuckerman, ME
      Protonic defects in hydrogen bonded liquids: Structure and dynamics in ammonia and comparison with water

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

      JOURNAL OF PHYSICAL CHEMISTRY B
    33. Dudev, T; Lim, C
      Metal selectivity in metalloproteins: Zn2+ vs Mg2+

      JOURNAL OF PHYSICAL CHEMISTRY B
    34. Matsubara, T; Nagai, T; Nagaoka, M; Yamabe, T
      Ab initio MO study of the structures of N-2, NO, and CO molecules coordinated to the Pd-n (n=1, 2, 5, 25) clusters as a model of Pd(110) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    35. Zygmunt, SA; Curtiss, LA; Iton, LE
      Protonation of an H2O dimer by a zeolitic Bronsted acid site

      JOURNAL OF PHYSICAL CHEMISTRY B
    36. Treesukol, P; Limtrakul, J; Truong, TN
      Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study

      JOURNAL OF PHYSICAL CHEMISTRY B
    37. Burke, LA; Butler, RN; Stephens, JC
      Theoretical characterization of pentazole anion with metal counter ions. Calculated and experimental N-15 shifts of aryldiazonium, -azide and -pentazole systems

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    38. Nguyen, LT; De Proft, F; Nguyen, MT; Geerlings, P
      Theoretical study of cyclopropenones and cyclopropenethiones: decomposition via intermediates

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    39. Ernet, T; Maulitz, AH; Wurthwein, EU; Haufe, G
      Chemical consequences of fluorine substitution. Part 1. Experimental and theoretical results on Diels-Alder reactions of alpha- and beta-fluorostyrenes

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    40. Sobota, P; Szafert, S
      Incorporation of Ziegler-Natta catalyst components. Structures and reactivity of the intermediates

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    41. Yoshida, M; Tsuzuki, S; Goto, M; Nakanishi, F
      Gas phase cation-pi complexation of cyclic and acyclic organosilicon compounds: electrospray mass spectrometry analysis and theoretical investigationby ab initio molecular orbital calculations

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    42. Bollinger, JC; Chisholm, MH; Click, DR; Folting, K; Hadad, CM; Tiedtke, DB; Wilson, PJ
      Chalcogenide-bridged ditungsten (M-M) complexes: an experimental and theoretical study of the electronic structure and bonding in W-2(mu-E)(mu-(OCH2Bu)-Bu-t)(2)((OCH2Bu)-Bu-t)(6), where E = O, S, Se or Te

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    43. Lindoy, LF; Rambusch, T; Skelton, BW; White, AH
      Comparative DFT and X-ray structural studies of five-coordinate, N-4-donormacrocyclic ligand complexes of Cu(II) and Zn(II)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    44. Aubauer, C; Kaupp, M; Klapotke, TM; Noth, H; Piotrowski, H; Schnick, W; Senker, J; Suter, M
      Characterisation of the tetrahalophosphonium cations PBrnI4-n+ (0 <= n <= 4) by P-31 MAS NMR, IR and Raman spectroscopy and the crystal structures ofPI4+AlCl4-, PI4+AlBr4- and PI4+GaI4-

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    45. Pham-Tran, N N; Hajgato, B; Veszpremi, T; Nguyen, MT
      Theoretical study of cyanophosphapropyne (NCCP), isocyanophosphapropyne (CNCP) and their isomers: stability and properties

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

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    47. Mohr, M; Zipse, H
      Does the cationic or the radical character dominate the reactivity of alkene radical cations towards solvent molecules?

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    48. Remko, M; Walsh, OA; Richards, WG
      Molecular structure and gas-phase reactivity of clonidine and rilmenidine:Two-layered ONIOM calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    49. Alexiev, V; Prins, R; Weber, T
      DFT study of MoS2 and hydrogen adsorbed on the (10(1)over-bar0) face of MoS2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    50. Pagliai, M; Raugei, S; Cardini, G; Schettino, V
      Car-Parrinello molecular dynamics of the S(N)2 reaction Cl-+Cl2CH2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    51. Remko, M; Rode, BM
      Catalyzed peptide bond formation in the gas phase

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

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    53. Spence, MA; Tomlinson, WR; Levy, MR
      Chemiluminescence and rotational alignment in Mn+O-2: Direct observation of the MnO*(A' (6)Pi) state

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    54. Quapp, W; Melnikov, V
      Valley ridge inflection points on the potential energy surfaces of H2S, and H2SeH2CO

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    55. McDowell, SAC
      Isotope effects in X-H center dot center dot center dot pi type hydrogen-bonded complexes (X = F, Cl or Br)

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    56. Pagliai, M; Raugei, S; Cardini, G; Schettino, V
      Ab-initio molecular dynamics study of the S(N)2 reaction Cl-+ClCH2CN

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    57. Stein, M; Lubitz, W
      DFT calculations of the electronic structure of the paramagnetic states Ni-A, Ni-B and Ni-C of [NiFe] hydrogenase

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    58. Stace, AJ
      Metal ions in hydrogen bonded solvents: a gas phase perspective

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    59. Halls, MD; Tripp, CP; Schlegel, HB
      Structure and infrared (IR) assignments for the OLED material: N,N '-diphenyl-N,N '-bis(1-naphthyl)-1,1 '-biphenyl-4,4 '-diamine (NPB)

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    60. Pierloot, K; Delabie, A; Groothaert, MH; Schoonheydt, RA
      A reinterpretation of the EPR spectra of Cu(II) in zeolites A, Y and ZK4, based on ab initio cluster model calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    61. Luhrs, DC; Viallon, J; Fischer, I
      Excited state spectroscopy and dynamics of isolated adenine and 9-methyladenine

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    62. Chan, WT; Heck, SM; Pritchard, HO
      Reaction of nitrogen dioxide with hydrocarbons and its influence on spontaneous ignition. A computational study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    63. 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
    64. Diau, EWG; Kotting, C; Zewail, AH
      Femtochemistry of Norrish type-1 reactions: I. Experimental and theoretical studies of acetone and related ketones on the S-1 surface

      CHEMPHYSCHEM
    65. Magadan, JMM; Mercado, SM; Santamaria, R
      The catalytic cracking of hydrocarbons: Paraffins in the HZSM-5 zeolite

      CHEMPHYSCHEM
    66. Oda, T
      Magnetic excitation of ferromagnetic dimer molecules

      EUROPEAN PHYSICAL JOURNAL D
    67. Yannouleas, C; Landman, U
      Coupling and dissociation in artificial molecules

      EUROPEAN PHYSICAL JOURNAL D
    68. Manninen, A; Koskinen, M; Reimann, SM; Mottelson, B
      Magnetic properties of quantum dots and rings

      EUROPEAN PHYSICAL JOURNAL D
    69. Shtoff, AV; Rerat, M; Gusarov, SI
      Ab initio calculations of the second dynamic hyperpolarizability of LiH bymeans of Floquet theory approach

      EUROPEAN PHYSICAL JOURNAL D
    70. Linnolahti, M; Pakkanen, TA; Leino, R; Luttikhedde, HJG; Wilen, CE; Nasman, JH
      Conformational preferences of racemic ethylene-bridged bis(indenyl)-type zirconocenes: An ab initio Hartree-Fock study

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

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    72. Chen, Y; Hartmann, M; Frenking, G
      On the relevance of mono- and dinuclear iron carbonyl complexes to the fixation and stepwise hydrogenation of N-2

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    73. 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
    74. 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
    75. Calhorda, MJ; Hunstock, E; Veiros, LF; Hartl, F
      Theoretical studies of [OS3(CO)(10)(alpha-diimine)]: Structures, frontier orbitals and bonding

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    76. Saettel, NJ; Oxgaard, J; Wiest, O
      Pericyclic reactions of radical cations

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

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    78. Fischer, H; Radom, L
      Factors controlling the addition of carbon-centered radicals to alkenes-anexperimental and theoretical perspective

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    79. 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
    80. Grunenberg, J
      Intrinsic bond strengths of multiple C-C, Si-Si, and C-Si bonds

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    81. Muller, T
      A silyl cation with a three-center Si-H-Si bond

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

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    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. Ayers, PW
      Strategies for computing chemical reactivity indices

      THEORETICAL CHEMISTRY ACCOUNTS
    85. Lindh, R; Malmqvist, PA; Gagliardi, L
      Molecular integrals by numerical quadrature. I. Radial integration

      THEORETICAL CHEMISTRY ACCOUNTS
    86. Fabian, J
      Electronic excitation of sulfur-organic compounds - performance of time-dependent density functional theory

      THEORETICAL CHEMISTRY ACCOUNTS
    87. 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
    88. 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
    89. Perez, P; Toro-Labbe, A
      Theoretical analysis of some substituted imine-enamine tautomerism

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

      THEORETICAL CHEMISTRY ACCOUNTS
    91. Komorowski, L; Ordon, P
      Vibrational softening of diatomic molecules

      THEORETICAL CHEMISTRY ACCOUNTS
    92. Siegbahn, PEM
      A quantum chemical study of the mechanism of manganese catalase

      THEORETICAL CHEMISTRY ACCOUNTS
    93. Shibahara, T; Akashi, H; Asano, M; Wakamatsu, K; Nishimoto, K; Mori, M
      DFT calculation and X-ray structure of nitrosyl pentaammine chromium complex

      INORGANIC CHEMISTRY COMMUNICATIONS
    94. Durrant, MC
      A molybdenum-centred model for nitrogenase catalysis

      INORGANIC CHEMISTRY COMMUNICATIONS
    95. Lavorato, DJ; Dargel, TK; Koch, W; McGibbon, GA; Schwarz, H; Terlouw, JK
      Pyrimidine-ylidenes produced using neutralization-reionization mass spectrometry and probed by density functional methods

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    96. Bogdanov, B; Lee, HJS; McMahon, TB
      Influence of fluorine substitution on the structures and thermochemistry of chloride ion-ether complexes in the gas phase

      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. Miller, TM; Van Doren, JM; Morris, RA; Viggiano, AA
      Calculation of the anion and neutral thermochemistry of c-C5F6Cl2 and c-C6F8Cl2

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    99. Payne, MC; Hytha, M; Stich, I; Gale, JD; Terakura, K
      First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst

      MICROPOROUS AND MESOPOROUS MATERIALS
    100. Wei, AC; Liu, PH; Chao, KJ; Yang, E; Cheng, HY
      X-ray absorption measurement and density functional theory analysis of gallium in gallium-containing beta zeolites

      MICROPOROUS AND MESOPOROUS MATERIALS


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Documento generato il 11/08/20 alle ore 03:43:25