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La ricerca find articoli where soggetti phrase all words 'TOPOLOGICAL ANALYSIS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 148 riferimenti
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    1. Bytheway, I; Figgis, BN; Sobolev, AN
      Charge density in Cu(glygly)(OH2)(2)center dot H2O at 10 K and the reproducibility of atomic orbital populations

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    2. Pagliai, M; Raugei, S; Cardini, G; Schettino, V
      Car-Parrinello molecular dynamics of the S(N)2 reaction Cl-+Cl2CH2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Flaig, R; Koritsanszky, T; Soyka, R; Haming, L; Luger, P
      Electronic insight into an antithrombotic agent by high-resolution X-ray crystallography

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    4. 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
    5. Calatayud, M; Andres, J; Beltran, A; Silvi, B
      The hierarchy of localization basins: a tool for the understanding of chemical bonding exemplified by the analysis of the VOx and VOx+ (x=1-4) systems

      THEORETICAL CHEMISTRY ACCOUNTS
    6. 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
    7. Pillet, S; Souhassou, M; Pontillon, Y; Caneschi, A; Gatteschi, D; Lecomte, C
      Investigation of magnetic interaction pathways by experimental electron density measurements: application to an organic free radical, p-(methylthio)phenyl nitronyl nitroxide

      NEW JOURNAL OF CHEMISTRY
    8. Calatayud, M; Andres, J; Beltran, A
      A systematic density functional. theory study of VxOy+ and VxOY (X=2-4, Y=2-10) systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Ellena, J; Goeta, AE; Howard, JAK; Punte, G
      Role of the hydrogen bonds in nitroanilines aggregation: Charge density study of 2-methyl-5-nitroaniline

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Andrews, L; Wang, XF; Alikhani, ME; Manceron, L
      Observed and calculated infrared spectra of Pd(H-2)(1,2,3) complexes and palladium hydrides in solid argon and neon

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Lyssenko, KA; Antipin, MY
      Hydrogen bond in 3-acetyl-4-hydroxycoumarin: X-ray diffraction study and quantum-chemical calculations

      RUSSIAN CHEMICAL BULLETIN
    13. Overgaard, J; Schiott, B; Larsen, FK; Iversen, BB
      The charge density distribution in a model compound of the catalytic triadin serine proteases

      CHEMISTRY-A EUROPEAN JOURNAL
    14. Kuznetsov, AN; Kloo, L; Lindsjo, M; Rosdahl, J; Stoll, H
      Ah initio calculations on bismuth cluster polycations

      CHEMISTRY-A EUROPEAN JOURNAL
    15. Wehrli, FW; Gomberg, BR; Saha, PK; Song, HK; Hwang, SN; Snyder, PJ
      Digital topological analysis of in vivo magnetic resonance microimages of trabecular bone reveals structural implications of osteoporosis

      JOURNAL OF BONE AND MINERAL RESEARCH
    16. Krokidis, X; Moriarty, NW; Lester, WA; Frenklach, M
      A quantum Monte Carlo study of energy differences in C4H3 and C4H5 isomers

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    17. Ozeki, T; Kusaka, K; Honma, N; Nakamura, Y; Nakamura, S; Oike, S; Yasuda, N; Imura, H; Uekusa, H; Isshiki, M; Katayama, C; Ohashi, Y
      High-energy X-ray structure determinations using synchrotron radiation. Part 2. Crystal structure analysis of a hexatungstate by a high-energy X-ray diffraction experiment using an imaging plate Weissenberg camera at the BL04B2 beamline of SPring-8

      CHEMISTRY LETTERS
    18. Chesnut, DB
      The use of parameter ratios to characterize the formal order of chemical bonds

      CHEMICAL PHYSICS
    19. Pacios, LF; Gomez, PC
      Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    20. Chesnut, DB
      Localization function study of excitation processes in a set of small isoelectronic molecules

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    21. Ricotta, C; Grapow, LC; Avena, G; Blasi, C
      Topological analysis of the spatial distribution of plant species richnessacross the city of Rome (Italy) with the echelon approach

      LANDSCAPE AND URBAN PLANNING
    22. Aguirre, LA; Freitas, US; Letellier, CS; Maquet, J
      Structure-selection techniques applied to continuous-time nonlinear models

      PHYSICA D
    23. Letellier, C; Menard, O; Klinger, T; Piel, A; Bonhomme, G
      Dynamical analysis and map modeling of a thermionic diode plasma experiment

      PHYSICA D
    24. Fang, DC
      DFT and topological study on the rearrangement observed in the mass spectra of N,N-dimethylhydrazones of unsaturated aldehyde

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    25. Fidanza, NG; Suvire, FD; Sosa, GL; Lobayan, RM; Enriz, RD; Peruchena, NM
      A search for C-H center dot center dot center dot O type hydrogen bonds inLamivudine (3TC). An exploratory conformational and electronic analysis

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    26. Isea, R
      What is the maximum stretching for C-C single bond?

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    27. Guillot, R; Muzet, N; Dahaoui, S; Lecomte, C; Jelsch, C
      Experimental and theoretical charge density of DL-alanyl-methionine

      ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
    28. Zhurova, EA; Pinkerton, AA
      Chemical bonding in energetic materials: beta-NTO

      ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
    29. Volkov, A; Abramov, YA; Coppens, P
      Density-optimized radial exponents for X-ray charge-density refinement from ab initio crystal calculations

      ACTA CRYSTALLOGRAPHICA SECTION A
    30. Pillet, S; Souhassou, M; Lecomte, C; Schwarz, K; Blaha, P; Rerat, M; Lichanot, A; Roversi, P
      Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project

      ACTA CRYSTALLOGRAPHICA SECTION A
    31. Mininni, PD; Gomez, DO; Mindlin, GB
      Simple model of a stochastically excited solar dynamo

      SOLAR PHYSICS
    32. Fressigne, C; Maddaluno, J; Giessner-Prettre, C; Silvi, B
      Why are monomeric lithium amides planar?

      JOURNAL OF ORGANIC CHEMISTRY
    33. Grabowski, SJ
      An estimation of strength of intramolecular hydrogen bonds - ab initio andAIM studies

      JOURNAL OF MOLECULAR STRUCTURE
    34. Berski, S; Latajka, Z; Silvi, B; Lundell, J
      Electron localization function studies of the nature of binding in neutralrare-gas containing hydrides: HKrCN, HKrNC, HXeCN, HXeNC, HXeOH, and HXeSH

      JOURNAL OF CHEMICAL PHYSICS
    35. Redondo, P; Largo, A; Garcia, F; Barrientos, C
      Theoretical study of AlC3+

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    36. Bader, RFW; Matta, CF
      Bonding to titanium

      INORGANIC CHEMISTRY
    37. Lundell, J; Panek, J; Latajka, Z
      Quantum chemical calculations on FXeSiF

      CHEMICAL PHYSICS LETTERS
    38. Berski, S; Jaszewski, AR; Jezierska, J
      The view on the C=N-O group in the RHC=NO (R = H, BH2, CH3, NH2, OH, F) iminoxy radicals by means of electron localisation function (ELF)

      CHEMICAL PHYSICS LETTERS
    39. Oliva, M; Safont, VS; Andres, J; Tapia, O
      Electronic mechanistic pattern for C-C bond-breaking from transition structures in Rubisco's chemistry

      CHEMICAL PHYSICS LETTERS
    40. Galvez, O; Gomez, PC; Pacios, LF
      Approximate kinetic energy density for intermolecular regions in hydrogen bond dimers

      CHEMICAL PHYSICS LETTERS
    41. Espinosa, E; Alkorta, I; Rozas, I; Elguero, J; Molins, E
      About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions

      CHEMICAL PHYSICS LETTERS
    42. Calatayud, M; Silvi, B; Andres, J; Beltran, A
      A theoretical study on the structure, energetics and bonding of VOx+ and VOx (x=1-4) systems

      CHEMICAL PHYSICS LETTERS
    43. Henne, KR; Kunze, KL; Zheng, YM; Christmas, P; Soberman, RJ; Rettie, AE
      Covalent linkage of prosthetic heme to CYP4 family P450 enzymes

      BIOCHEMISTRY
    44. Mezey, PG
      Computer aided drug design: Some fundamental aspects

      JOURNAL OF MOLECULAR MODELING
    45. Aray, Y; Rodriguez, J; Vega, D
      Laplacian of the electronic charge density and heat of adsorption of O-2 and CO molecules on 3d transition metals

      JOURNAL OF PHYSICAL CHEMISTRY B
    46. Clegg, W
      Synchrotron chemical crystallography

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    47. Yao, E; Lefranc, M; Papoff, F
      Unstable periodic orbits in the presence of spatio-temporal chaos

      JOURNAL OF OPTICS B-QUANTUM AND SEMICLASSICAL OPTICS
    48. Joubert, L; Silvi, B; Picard, G
      Topological approach in the structural and bonding characterization of lanthanide trihalide molecules

      THEORETICAL CHEMISTRY ACCOUNTS
    49. Fuster, F; Silvi, B
      Does the topological approach characterize the hydrogen bond?

      THEORETICAL CHEMISTRY ACCOUNTS
    50. Silvi, B; Gatti, C
      Direct space representation of the metallic bond

      JOURNAL OF PHYSICAL CHEMISTRY A
    51. Werstiuk, NH; Muchall, HM; Noury, S
      An electron localization function (ELF) study of the 2-norbornyl cation

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Chesnut, DB
      An electron localization function study of the lone pair

      JOURNAL OF PHYSICAL CHEMISTRY A
    53. Fuentealba, P; Savin, A
      Electronic structure and bonding of the ground state of alkaline-earth-metal monoxides and carbides

      JOURNAL OF PHYSICAL CHEMISTRY A
    54. Chesnut, DB
      The electron localization function signature of the amide bond exhibits nitrogen lone pair character

      JOURNAL OF PHYSICAL CHEMISTRY A
    55. Chesnut, DB
      An electron localization function investigation of bonding in some simple four-coordinate nitrogen and phosphorus compounds

      HETEROATOM CHEMISTRY
    56. Dittrich, B; Flaig, R; Koritsanszky, T; Krane, HG; Morgenroth, W; Luger, P
      Topological properties of the peptide bond in glycyl-L-threonine dihydratebased on a fast synchrotron/CCD-diffraction experiment at 100 K

      CHEMISTRY-A EUROPEAN JOURNAL
    57. Madsen, GKH; Krebs, FC; Lebech, B; Larsen, FK
      Evaluation of the solid state dipole moment and pyroelectric coefficient of phosphangulene by multipolar modeling of X-ray structure factors

      CHEMISTRY-A EUROPEAN JOURNAL
    58. Mallinson, PR; Barr, G; Coles, SJ; Row, TNG; MacNicol, DD; Teat, SJ; Wozniak, K
      Charge densities from high-resolution synchrotron X-ray diffraction experiments

      JOURNAL OF SYNCHROTRON RADIATION
    59. Kirfel, A; Gibbs, GV
      Electron density distributions and bonded interactions for the fibrous zeolites natrolite, mesolite and scolecite and related materials

      PHYSICS AND CHEMISTRY OF MINERALS
    60. Chesnut, DB; Bartolotti, LJ
      The pair density description of aromaticity in some substituted cyclopentadienyl systems: a comparison of AIM and ELF bonding descriptors

      CHEMICAL PHYSICS
    61. Chestnut, DB; Bartolotti, LJ
      The electron localization function description of aromaticity in five-membered rings

      CHEMICAL PHYSICS
    62. Fuster, F; Sevin, A; Silvi, B
      Determination of substitutional sites in heterocycles from the topologicalanalysis of the electron localization function (ELF)

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    63. Plumecoq, J; Lefranc, M
      From template analysis to generating partitions I: Periodic orbits, knots and symbolic encodings

      PHYSICA D
    64. Plumecoq, J; Lefranc, M
      From template analysis to generating partitions II: Characterization of the symbolic encodings

      PHYSICA D
    65. Pantano, S; Alber, F; Carloni, P
      Proton dynamics in an enzyme model substrate: an ab initio molecular dynamics study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    66. Fang, DC; Li, HM
      Ab initio studies on topological analysis and substituent effects of reactions between ketenimine and olefin

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    67. Kulkarni, GU; Gopalan, RS; Rao, CNR
      Experimental and theoretical electronic charge densities in molecular crystals

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    68. Pichon-Pesme, V; Lachekar, H; Souhassou, M; Lecomte, C
      Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate

      ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
    69. Abramov, YA; Volkov, A; Wu, G; Coppens, P
      The experimental charge-density approach in the evaluation of intermolecular interactions. Application of a new module of the XD programming package to several solids including a pentapeptide

      ACTA CRYSTALLOGRAPHICA SECTION A
    70. Buschmann, J; Koritsanszky, T; Lentz, D; Luger, P; Nickelt, N; Willemsen, S
      Structure and charge density studies on 1,1-difluoroallene and tetrafluoroallene

      ZEITSCHRIFT FUR KRISTALLOGRAPHIE
    71. Mininni, PD; Gomez, DO; Mindlin, GB
      Stochastic relaxation oscillator model for the solar cycle

      PHYSICAL REVIEW LETTERS
    72. Berges, J; Fuster, F; Jacquot, JP; Silvi, B; Houee-Levin, C
      Influence of protonation on the stability of disulfide radicals

      NUKLEONIKA
    73. Berski, S; Lundell, J; Latajka, Z
      A density functional study of the xenon dihydride-water complex

      JOURNAL OF MOLECULAR STRUCTURE
    74. Bonini, N; Trioni, MI; Brivio, GP
      An investigation of adatom bonding at metals by the electron localization function

      JOURNAL OF CHEMICAL PHYSICS
    75. Dobado, JA; Molina, JM; Uggla, R; Sundberg, MR
      Multiple bonding in four-coordinated titanium(IV) compounds

      INORGANIC CHEMISTRY
    76. Bianchi, R; Gervasio, G; Marabello, D
      Experimental electron density analysis of Mn-2(CO)(10): Metal-metal and metal-ligand bond characterization

      INORGANIC CHEMISTRY
    77. Chevreau, H; Sevin, A
      An electron localization function study of the strain energy in carbon compounds

      CHEMICAL PHYSICS LETTERS
    78. Arnold, WD; Oldfield, E
      The chemical nature of hydrogen bonding in proteins via NMR: J-couplings, chemical shifts, and AIM theory

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    79. Arnold, WD; Sanders, LK; McMahon, MT; Volkov, RV; Wu, G; Coppens, P; Wilson, SR; Godbout, N; Oldfield, E
      Experimental, Hartree-Fock, and density functional theory investigations of the charge density, dipole moment, electrostatic potential, and electric field gradients in L-asparagine monohydrate

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    80. Flaig, R; Koritsanszky, T; Janczak, J; Krane, HG; Morgenroth, W; Luger, P
      Fast experiments for charge-density determination: Topological analysis and electrostatic potential of the amino acids L-Asn, DL-Glu, DL-Ser, and L-Thr

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    81. Frison, G; Sevin, A
      A DFT/electron localization function (ELF) study of the bonding of phosphinidenes with N-heterocyclic carbenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    82. Cao, J; Worsley, K
      The geometry of correlation fields with an application to functional connectivity of the brain

      ANNALS OF APPLIED PROBABILITY
    83. Shi, YB; Zheng, SJ; Meng, LP
      Topological studies on IRC paths of the isomerization reaction of silicon methyl-nitrene

      SCIENCE IN CHINA SERIES B-CHEMISTRY
    84. Sun, Z; Zheng, SJ; Meng, LP; Wang, DX
      HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies

      ACTA CHIMICA SINICA
    85. Wang, Y; Fang, DC; Fu, XY
      Theoretical studies on the mechanism of the cycloaddition reaction betweenthioketene and thioformaldehyde

      ACTA CHIMICA SINICA
    86. Lundell, J; Berski, S; Latajka, Z
      Density functional study of the Xe2H3+ cation

      CHEMICAL PHYSICS
    87. Sun, Z; Zheng, SJ; Meng, LP; Wang, DX
      Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    88. Fourre, I; Silvi, B; Chaquin, P; Sevin, A
      Electron localization function comparative study of ground state, triplet state, radical anion, and cation in model carbonyl and imine compounds

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    89. Tang, TH; Jensen, SJK; Csizmadia, IG
      Electron density distribution analysis of the hydrogen-bonded cyclic dimers: (C2H5)(2), (N2H3)(2) and (HO2)(2) in their neutral and ionic forms

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    90. Ding, WJ; Fang, DC
      DFT and topological study on the mechanism of ring opening of cyclobutenone, azetinone and oxetone

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    91. Joubert, L; Picard, G; Silvi, B; Fuster, F
      Electron localization function view of bonding in selected aluminum fluoride molecules

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    92. Noury, S; Krokidis, X; Fuster, F; Silvi, B
      Computational tools for the electron localization function topological analysis

      COMPUTERS & CHEMISTRY
    93. Cao, J; Worsley, KJ
      The detection of local shape changes via the geometry of Hotelling's T-2 fields

      ANNALS OF STATISTICS
    94. Lewis, DFV; Lake, BG; Dickins, M; Eddershaw, PJ; Tarbit, MH; Goldfarb, PS
      Molecular modelling of CYP2B6, the human CYP2B isoform, by homology with the substrate-bound CYP102 crystal structure: evaluation of CYP2B6 substratecharacteristics, the cytochrome b(5) binding site and comparisons with CYP2B1 and CYP2B4

      XENOBIOTICA
    95. Mezey, PG
      The holographic electron density theorem and quantum similarity measures

      MOLECULAR PHYSICS
    96. Bader, RFW; Heard, GL
      The mapping of the conditional pair density onto the electron density

      JOURNAL OF CHEMICAL PHYSICS
    97. Thorsteinsson, T; Famulari, A; Raimondi, M
      A spin-coupled investigation of the electrophilic addition of hydrochloricacid to ethylene

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    98. Krokidis, X; Moriarty, NW; Lester, WA; Frenklach, M
      Propargyl radical: an electron localization function study

      CHEMICAL PHYSICS LETTERS
    99. Chesnut, DB; Savin, A
      The electron localization function (ELF) description of the PO bond in phosphine oxide

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    100. HOCHREIN O; GRIN Y; KNIEP R
      THE HEXANITRIDODIMANGANATE(IV) LI6CA2[MN2N6] - PREPARATION, CRYSTAL-STRUCTURE, AND CHEMICAL BONDING

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION


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Documento generato il 30/10/20 alle ore 12:43:23