MPI - CPfS

Literature

  1. Luken, W.L.; Culberson, J.C.; Mobility of the Fermi Hole in a Single-Determinant Wavefunction. International Journal of Quantum Chemistry Symposium 1982, 16, 265-276.
    RefID:LUKEN1982 

  2. Deb, B. M.; Gosh, S. K. NEW METHOD FOR THE DIRECT CALCULATION OF ELECTRON DENSITY IN MANY-ELECTRON SYSTEMS. I. APPLICATION TO CLOSED-SHELL ATOMS. International Journal of Quantum Chemistry 1983, 23, 1-26.
    RefID: DEB1983 

    1990
  3. Becke, A. D.; Edgecombe, K. E. A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS. Journal of Chemical Physics 1990, 92, 5397-5403.
    Ref ID: BECKE1990 

    1991
  4. Dobson, J. F. INTERPRETATION OF FERMI HOLE CURVATURE. Journal of Chemical Physics 1991, 94, 4328-4333.
    RefID: DOBSON1991 

  5. Savin, A.; Becke, A. D.; Flad, J.; Nesper, R.; Preuss, H.; von Schnering, H. G. A NEW LOOK AT ELECTRON LOCALIZATION. Angewandte Chemie-International Edition in English 1991, 30, 409-412.
    Ref ID: SAVIN1991 

    1992
  6. Savin, A.; Jepsen, O.; Flad, J.; Andersen, O. K.; Preuss, H.; von Schnering, H. G. ELECTRON LOCALIZATION IN SOLID-STATE STRUCTURES OF THE ELEMENTS - THE DIAMOND STRUCTURE. Angewandte Chemie-International Edition in English 1992, 31, 187-188.
    Ref ID: SAVIN1992A 

  7. Savin, A.; Flad, H. J.; Flad, J.; Preuss, H.; von Schnering, H. G. ON THE BONDING IN CARBOSILANES. Angewandte Chemie-International Edition in English 1992, 31, 185-187.
    Ref ID: SAVIN1992 

    1993
  8. Burkhardt, A.; Wedig, U.; von Schnering, H. G.; Savin, A. THE ELECTRON LOCALIZATION FUNCTION IN CLOSO BORON CLUSTERS. Zeitschrift fur Anorganische und Allgemeine Chemie 1993, 619, 437-441.
    Ref ID: BURKHARDT1993 

  9. Gadre, S. R.; Kulkarni, S. A.; Pathak, R. K. DENSITY-BASED ELECTRON LOCALIZATION FUNCTION VIA NONLOCAL DENSITY APPROXIMATION. Journal of Chemical Physics 1993, 98, 3574-3576.
    Ref ID: GADRE1993 

  10. Seebach, D.; Burger, H. M.; Plattner, D. A.; Nesper, R.; Fassler, T. COMPLEXES OF THE TRIOLIDE FROM (R)-3-HYDROXYBUTANOIC ACID WITH SODIUM, POTASSIUM, AND BARIUM SALTS - CRYSTAL-STRUCTURES, ESTER CHELATES AND ESTER CROWNS, CRYSTAL PACKING, BONDING, AND ELECTRON-LOCALIZATION FUNCTIONS. Helvetica Chimica Acta 1993, 76, 2581-2601.
    Ref ID: SEEBACH1993 

  11. Silvi, B.; Bouaziz, A.; Darco, P. PSEUDOPOTENTIAL PERIODIC HARTREE-FOCK STUDY OF MG2SIO4 POLYMORPHS - OLIVINE, MODIFIED SPINEL AND SPINEL. Physics and Chemistry of Minerals 1993, 20, 333-340.
    Ref ID: SILVI1993 

    1994
  12. Kaupp, M.; von Schnering, H. G. DOMINANCE OF LINEAR-2 COORDINATION IN MERCURY CHEMISTRY - QUASI-RELATIVISTIC AND NONRELATIVISTIC AB-INITIO PSEUDOPOTENTIAL STUDY OF (HGX2)2 (X=F, CL, BR, I, H). Inorganic Chemistry 1994, 33, 2555-2564.
    Ref ID: KAUPP1994 

  13. Kulkarni, S. A. LOCALIZATION OF ELECTRON MOMENTUM IN ATOMIC AND MOLECULAR- SYSTEMS. Physical Review A 1994, 50, 2202-2206.
    Ref ID: KULKARNI1994 

  14. Silvi, B.; Savin A. CLASSIFICATION OF CHEMICAL BONDS BASED ON TOPOLOGICAL ANALYSIS OF ELECTRON LOCALIZATION FUNCTIONS. Nature 1994, 371, 683. 
    RefID: SILVI1994 

  15. Silvi, B.; Savin, A.; Kempf, J. Y.; vonSchnering, H. G. CHARACTERIZATION OF THE BONDING IN V2O5 AND SNF4 FROM A TOPOLOGICAL ANALYSIS OF THE ELECTRON LOCALIZATION FUNCTION. Bulletin of the Polish Academy of Sciences-Chemistry 1994, 42, 413-420.
    Ref ID: SILVI1994A 

    1995
  16. Binder, H.; Duttlinger, I.; Loos, H.; Locke, K.; Pfitzner, A.; Flad, H.-J.; Savin, A.; Kohout, M. SYNTHESIS AND VIBRATIONAL SPECTROSCOPIC INVESTIGATION OF [H3B-Se-Se-BH3]2- and [H3B-mu2-Se(B2H5)]1-. CRYSTAL STRUCTURE AND THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE OF [H3B-mu2-Se(B2H5)]1-. Zeitschrift fur Anorganische und Allgemeine Chemie 1995, 621, 400-404.
    RefID: BINDER1995 

  17. Fassler, T. F.; Haussermann, U.; Nesper, R. Visualization of Tight-Binding Calculations - The Electronic Structure and Electron Localization of the Si(100) Surface. Chemistry-A European Journal 1995, 1, 625-633.
    Ref ID: FASSLER1995 

  18. GLOSSMAN, M. D.; BALBAS, L. C.; ALONSO, J. A. INCIPIENT MANIFESTATION OF THE SHELL STRUCTURE OF ATOMS WITHIN THE WDA MODEL FOR THE EXCHANGE AND KINETIC-ENERGY DENSITY FUNCTIONALS. Chemical Physics 1995, 196, 455-463.
    Ref ID: GLOSSMAN1995 

  19. Grin, Y.; Wedig, U.; von Schnering, H. G. HYPERBOLIC LONE-PAIR STRUCTURE IN RHBI4. Angewandte Chemie-International Edition in English 1995, 34, 1204-1206.
    Ref ID: GRIN1995 

  20. Llusar, R.; Beltran, A.; Andres, J.; Silvi, B.; Savin, A. PSEUDOPOTENTIAL PERIODIC HARTREE-FOCK STUDY OF K8IN11 AND RB8IN11 SYSTEMS. Journal of Physical Chemistry 1995, 99, 12483-12487.
    Ref ID: LLUSAR1995 

    1996
  21. Alikhani, M. E.; Bouteiller, Y.; Silvi, B. Bonding, Electronic, and Vibrational Analysis of the Al-C2H4 Complex Using Density Functional Theory and Topological Method (ELF). Journal of Physical Chemistry 1996, 100, 16092-16097.
    Ref ID: ALIKHANI1996 

  22. Bader, R. F. W.; Johnson, S.; Tang, T. H.; Popelier, P. L. A. The Electron Pair. Journal of Physical Chemistry 1996, 100, 15398-15415.
    Ref ID: BADER1996 

  23. Burdett, J. K. Electronic Structure and Properties of Solids. Journal of Physical Chemistry 1996, 100, 13263-13274.
    Ref ID: BURDETT1996 

  24. Kaupp, M. Analysis of C-13 and O-17 Chemical Shift Tensors and an ELF View of Bonding in Fe-2(CO)(9) and Rh-6(CO)(16). Chemische Berichte 1996, 129, 527-533.
    Ref ID: KAUPP1996 

  25. Kohout, M.; Savin, A. Atomic Shell Structure and Electron Numbers. International Journal of Quantum Chemistry 1996, 60, 875-882.
    Ref ID: KOHOUT1996 

  26. Kulkarni, S. A.; Gadre, S. R. Electron Localization in Molecules. A Comparative Study of Scalar Fields. Theochem-Journal of Molecular Structure 1996, 361, 83-91.
    Ref ID: KULKARNI1996 

  27. Larsson, A. K.; Haeberlein, M.; Lidin, S.; Schwarz, U. Single Crystal Structure Refinement and High-Pressure Properties of CoSn. Journal of Alloys and Compounds 1996, 240, 79-84.
    Ref ID: LARSSON1996 

  28. Savin, A.; Silvi, B.; Colonna, F. Topological Analysis of the Electron Localization Function Applied to Delocalized Bonds. Canadian Journal of Chemistry-Revue Canadienne de Chimie 1996, 74, 1088-1096.
    Ref ID: SAVIN1996 

  29. Schwarz, U.; Brauninger, S.; Grin, Y.; Syassen, K. Structural Phase Transition of TmGa2 at High Pressure. Journal of Alloys and Compounds 1996, 245, 23-29.
    Ref ID: SCHWARZ1996 

    1997
  30. Burdett, J. K. Inside the Chemical Bond. New Journal of Chemistry 1997, 21, 289-299.
    Ref ID: BURDETT1997 

  31. Faessler, T. F.; Kronseder, C. BaSn3: A Superconductor at the Border of Zintl Phases and Intermetallic Compounds Real-Space Analysis of Band Structures. Angewandte Chemie-International Edition 1997, 36, 2683-2686.
    Ref ID: FASSLER1997 

  32. Faessler, T. F.; Savin, A.; Chemische Bindung anschaulich: die Elektronen-Lokalisierungs-Funktion. Die Pauli-Abstossung sichtbar gemacht. Chemie Unserer Zeit 1997, 31, 11.
    Ref ID: FASSLER1997A 

  33. Grin, Y.; Wedig, U.; Wagner, F.; von Schnering, H. G.; Savin, A. The Analysis of "Empty Space" in the PdGa5 Structure. Journal of Alloys and Compounds 1997, 255, 203-208.
    Ref ID: GRIN1997 

  34. Honle, W.; Grin, Y.; Burkhardt, A.; Wedig, U.; Schultheiss, M.; von Schnering, H. G.; Kellner, R.; Binder, H. Syntheses, Crystal Structures, and Electronic Structure of the Boron Halides B9X9 (X = Cl, Br, I). Journal of Solid State Chemistry 1997, 133, 59-67.
    Ref ID: HONLE1997 

  35. Kohout, M; Savin, A; Flad, J; Preuss, H; von Schnering, H. G. Bond Polarity in Solids as Shown by the Electron Localization Function. Computer Aided Innovation of New Materials II (Ed.: M. Doyama), Elsevier, 1997, 201-203.
    RefID: KOHOUT1997A 

  36. Kohout, M.; Savin, A.; Influence of Core-Valence Separation of Electron Localization Function. Journal of Computational Chemistry 1997, 18, 1431-1439.
    Ref ID: KOHOUT1997 

  37. Krokidis, X.; Noury, S.; Silvi, B. Characterization of Elementary Chemical Processes by Catastrophe Theory. Journal of Physical Chemistry A 1997, 101, 7277-7282.
    Ref ID: KROKIDIS1997 

  38. Marx, D.; Savin, A.; Topological bifurcation analysis: Electronic structure of CH5+. Angewandte Chemie - International Edition in English 1997, 36, 2077-2080.
    Ref ID: MARX1997 

  39. Nesper, R.; Wengert, S. Localization Patterns in Interstitial Space: A Special Property of the Electron Localization Function (ELF). Chemistry-A European Journal 1997, 3, 985-991.
    Ref ID: NESPER1997 

  40. Savin, A.; Nesper, R.; Wengert, S.; Fassler, T. F. ELF: The Electron Localization Function. Angewandte Chemie - International Edition in English 1997, 36, 1809-1832.
    Ref ID: SAVIN1997 

  41. Silvi, B.; Savin, A.; Wagner, F. R.; THE NATURE OF SILICON-OXYGEN BONDS IN SILICA POLYMORPHS. Modelling of Minerals and Silicated Materials (Eds.: B. Silvi, P. D'Arco), Kluwer Academic Publ., 1997, 179-199.
    RefID: SILVI1997 

  42. Stowe, K.; Uncommon Valence States in the Metallic Lanthanide and Actinide Diiodides MI(2) (M=La, Ce, Nd, Gd and Th) and in the Uranium Tellurides UTe2, U2Te5 and UTe3 .2. The Uranium Tellurides UTe2, U2Te5 and Alpha-UTe3. Journal of Alloys and Compounds 1997, 246, 111-123.
    Ref ID: STOWE1997 

  43. Valerio, G.; Toulhoat, H. Atomic Sulfur and Chlorine Interaction With Pd-n Clusters (n=1- 6): A Density Functional Study. Journal of Physical Chemistry A 1997, 101, 1969-1974.
    Ref ID: VALERIO1997 

    1998
  44. Alikhani, M. E.; Silvi, B. DFT-Predicted Structural, Vibrational, and Bonding Properties of XSiO and X2SiO (X = F, Cl, or Br) Molecules. Journal of Computational Chemistry 1998, 19, 1205-1214.
    Ref ID: ALIKHANI1998 

  45. Berski, S.; Lundell, J.; Latajka, Z.; Leszczynski, J. Oxygen-Bound Fluorine (O-F): Ab Initio Investigations of the Hypofluorous Acid Dimer. Journal of Physical Chemistry A 1998, 102, 10768-10776.
    Ref ID: BERSKI1998 

  46. Burdett, J. K.; McCormick, T. A. Electron Localization in Molecules and Solids: The Meaning of ELF. Journal of Physical Chemistry A 1998, 102, 6366-6372.
    Ref ID: BURDETT1998 

  47. De Santis, L.; Resta, R. N-Representability and Density-Functional Construction in Curvilinear Coordinates. Solid State Communications 1998, 106, 763-768.
    Ref ID: DESANTIS1998 

  48. Eichler, A.; Kresse, G.; Hafner, J. Ab-Initio Calculations of the 6D Potential Energy Surfaces for the Dissociative Adsorption of H-2 on the (100) Surfaces of Rh, Pd and Ag. Surface Science 1998, 397, 116-136.
    Ref ID: EICHLER1998 

  49. Faessler, T. F. Lone Pair Interactions in Zintl Phases: Band Structure and Real Space Analysis of the CP124 Clathrate Structure Type. Zeitschrift fur Anorganische und Allgemeine Chemie 1998, 624, 569-577.
    Ref ID: FASSLER1998 

  50. Faessler, T. F.; Kronseder, C.; NaSn5 - An intermetallic compound with covalent a-tin and metallic b-tin structure motifs. Angewandte Chemie-International Edition 1998, 37, 1571.
    Ref ID: FASSLER1998A 

  51. Frison, G.; Mathey, F.; Sevin, A. Theoretical Study of Electrophilic Versus Nucleophilic Character of Transition Metal Complexes of Phosphinidene. Journal of Organometallic Chemistry 1998, 570, 225-234.
    Ref ID: FRISON1998 

  52. Fuentealba, P. A Modified Version of the Electron Localization Function (ELF). International Journal of Quantum Chemistry 1998, 69, 559-565.
    Ref ID: FUENTEALBA1998 

  53. Hochrein, O.; Grin, Y.; Kniep, R. The Hexanitridodimanganate(IV) Li6Ca2[Mn2N6]: Preparation, Crystal Structure, and Chemical Bonding. Angewandte Chemie-International Edition 1998, 37, 1582-1585.
    Ref ID: HOCHREIN1998 

  54. Jansen, G.; Schubart, M.; Findeis, B.; Gade, L. H.; Scowen, I. J.; McPartlin, M. Unsupported Ti-Co and Zr-Co Bonds in Heterobimetallic Complexes: A Theoretical Description of Metal-Metal Bond Polarity. Journal of the American Chemical Society 1998, 120, 7239-7251.
    Ref ID: JANSEN1998 

  55. Johrendt, D. Crystal and Electronic Structure of the Tetrahedral V-4 Cluster Compounds GeV(4)Q(8) (Q = S, Se). Zeitschrift fur Anorganische und Allgemeine Chemie 1998, 624, 952-958.
    Ref ID: JOHRENDT1998A 

  56. Johrendt, D.; Tampier, M. PdGeS3 - A Novel One-Dimensional Metathiogermanate. Chemistry-A European Journal 1998, 4, 1829-1833.
    Ref ID: JOHRENDT1998 

  57. Kalpen, H.; Honle, W.; Somer, M.; Schwarz, U.; Peters, K.; von Schnering, H. G.; Blachnik, R. Bismuth(II) Chalcogenometallates(III) Bi2M4X8, Compounds With Bi-2(4+) Dumbbells (M = Al, Ga and X = S, Se). Zeitschrift fur Anorganische und Allgemeine Chemie 1998, 624, 1137-1147.
    Ref ID: KALPEN1998A 

  58. Kalpen, H.; Grin, Y.; von Schnering, H. G. BiGaIn2S6 - Synthesis, Structure, and Properties. Zeitschrift fur Anorganische und Allgemeine Chemie 1998, 624, 1611-1616.
    Ref ID: KALPEN1998 

  59. Krokidis, X.; Goncalves, V.; Savin, A. How Malonaldehyde Bonds Change During Proton Transfer. Journal of Physical Chemistry A 1998, 102, 5065-5073.
    Ref ID: KROKIDIS1998 

  60. Nesper, R.; Currao, A.; Wengert, S. Nonaromatic Planar Si-12 Ring System of Approximate D-6h Symmetry in Ca7Mg7.5 +/-Delta Si14. Chemistry-A European Journal 1998, 4, 2251-2257.
    Ref ID: NESPER1998 

  61. Noury, S.; Colonna, F.; Savin, A.; Silvi, B. Analysis of the Delocalization in the Topological Theory of Chemical Bond. Journal of Molecular Structure 1998, 450, 59-68.
    Ref ID: NOURY1998 

  62. Rousseau, R.; Marx, D.; Fluctuations and Bonding in Lithium Clusters. Physical Review Letters 1998, 80, 2574-2577.
    Ref ID: ROUSSEAU1998 

  63. Sambrano, J. R.; Andres, J.; Beltran, A.; Sensato, F.; Longo, E. Theoretical Study of the Structure and Stability of NbxOy, and NbxOy+ (x = 1-3; y = 2-5, 7, 8) Clusters. Chemical Physics Letters 1998, 287, 620-626.
    Ref ID: SAMBRANO1998 

  64. Wengert, S.; Nesper, R. Structure and Properties of Ba2Mg3Si4, a Zintl Phase With Planar Si-6 Units. Zeitschrift fur Anorganische und Allgemeine Chemie 1998, 624, 1801-1806.
    Ref ID: WENGERT1998 

  65. Zainullina, V. M.; Zhukov, V. P.; Zubkov, V. G.; Tyutyunnik, A. P. Electronic Structure and Chemical Bonding in Sr4Nb17O26. Journal of Structural Chemistry 1998, 39, 627-635.
    Ref ID: ZAINULLINA1998 

  66. Zurcher, F.; Nesper, R. Ba3Ge4: Polymerization of Zintl Anions in the Solid and Bond Stretching Isomerism. Angewandte Chemie-International Edition 1998, 37, 3314-3318.
    Ref ID: ZURCHER1998 

    1999
  67. Bader, R. F. W.; Heard, G. L. The Mapping of the Conditional Pair Density Onto the Electron Density. Journal of Chemical Physics 1999, 111, 8789-8798.
    Ref ID: BADER1999 

  68. Beltran, A.; Andres, J.; Noury, S.; Silvi, B. Structure and Bonding of Chlorine Oxides and Peroxides: ClOx, ClOx- (x = 1-4), and Cl2Ox (x = 1-8). Journal of Physical Chemistry A 1999, 103, 3078-3088.
    Ref ID: BELTRAN1999 

  69. Berski, S.; Silvi, B.; Latajka, Z.; Leszczynski, J. Bonding in Hypohalous Acids HOX (X=F, Cl, Br, and I) From the Topological Analysis of the Electron Localization Function. Journal of Chemical Physics 1999, 111, 2542-2555.
    Ref ID: BERSKI1999 

  70. Billas, I. M. L.; Massobrio, C.; Boero, M.; Parrinello, M.; Branz, W.; Tast, F.; Malinowski, N.; Heinebrodt, M.; Martin, T. P. First Principles Calculations of Si Doped Fullerenes: Structural and Electronic Localization Properties in C59Si and C58Si2. Journal of Chemical Physics 1999, 111, 6787-6796.
    Ref ID: BILLAS1999 

  71. Binder, H.; Kellner, R.; Vaas, K.; Hein, M.; Baumann, F.; Wanner, M.; Kaim, W.; Wedig, U.; Honle, W.; von Schnering, H. G.; Groeger, O.; Engelhardt, G. HB9X9- and H2B9X9 (X = Cl, Br, I): Neutral Closo-Nonaboranes in the Novel Series BnHn+1, and BnHn+2 - Syntheses, Ab Initio Calculations, and Electronic Structures. Zeitschrift fur Anorganische und Allgemeine Chemie 1999, 625, 1638-1646.
    Ref ID: BINDER1999 

  72. Chattaraj, P. K.; Chamorro, E.; Fuentealba, P. Chemical Bonding and Reactivity: a Local Thermodynamic Viewpoint. Chemical Physics Letters 1999, 314, 114-121.
    Ref ID: CHATTARAJ1999 

  73. Chesnut, D. B.; Savin, A. The Electron Localization Function (ELF) Description of the PO Bond in Phosphine Oxide. Journal of the American Chemical Society 1999, 121, 2335-2336.
    Ref ID: CHESNUT1999 

  74. De Santis, L.; Resta, R. Surface Reconstructions and Bonding Via the Electron Localization Function: the Case of Si(001). Solid State Communications 1999, 111, 583-588.
    Ref ID: DESANTIS1999 

  75. Dobado, J. A.; Martinez-Garcia, H.; Molina, J. M. Theoretical Bonding Description of Alkylidene Chalcogen (O, S, Se) Difluorides (H2C=XF2): Planar Versus Bent Conformations. Inorganic Chemistry 1999, 38, 6257-6260.
    Ref ID: DOBADO1999 

  76. Fassler, T. F.; Kronseder, C.; Worle, M. Novel Coloring of the Alpha-Mn Structure Type With Main Group Elements in K5Pb24 - Crystal Structure, Superconductivity, and Structure Property Relationship. Zeitschrift fur Anorganische und Allgemeine Chemie 1999, 625, 15-23.
    Ref ID: FASSLER1999 

  77. Flad, H. J.; Schautz, F.; Wang, Y. X.; Dolg, M.; Savin, A. On the Bonding of Small Group 12 Clusters. European Physical Journal D 1999, 6, 243-254.
    Ref ID: FLAD1999 

  78. 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 1999, 20, 897-910.
    Ref ID: FOURRE1999 

  79. 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 1999, 103, 10998-11003.
    Ref ID: FRISON1999 

  80. Gil, R. C.; Carrillo-Cabrera, W.; Schultheiss, M.; Peters, K.; von Schnering, H. G.; Grin, Y. New Examples for the Unexpected Stability of the 10 Pi-Electron Huckel Arene [Si-6](10-). Zeitschrift fur Anorganische und Allgemeine Chemie 1999, 625, 285-293.
    Ref ID: GIL1999 

  81. Joubert, L.; Picard, G.; Silvi, B.; Fuster, F. Topological Analysis of the Electron Localization Function: A Help for Understanding the Complex Structure of Cryolitic Melts. Journal of the Electrochemical Society 1999, 146, 2180-2183.
    Ref ID: JOUBERT1999 

  82. Joubert, L.; Picard, G.; Silvi, B.; Fuster, F. Electron Localization Function View of Bonding in Selected Aluminum Fluoride Molecules. Journal of Molecular Structure-Theochem 1999, 463, 75-80.
    Ref ID: JOUBERT1999A 

  83. Krokidis, X.; Moriarty, N. W.; Lester, W. A.; Frenklach, M. Propargyl Radical: an Electron Localization Function Study. Chemical Physics Letters 1999, 314, 534-542.
    Ref ID: KROKIDIS1999 

  84. Llusar, R.; Beltran, A.; Andres, J.; Noury, S.; Silvi, B. Topological Analysis of Electron Density in Depleted Homopolar Chemical Bonds. Journal of Computational Chemistry 1999, 20, 1517-1526.
    Ref ID: LLUSAR1999 

  85. Lundell, J.; Berski, S.; Latajka, Z. Density Functional Study of the Xe2H3+ Cation. Chemical Physics 1999, 247, 215-224.
    Ref ID: LUNDELL1999 

  86. Madsen, G. K. H.; Gatti, C.; Iversen, B. B.; Damjanovic, L.; Stucky, G. D.; Srdanov, V. I.; F Center in Sodium Electrosodalite As a Physical Manifestation of a Non-Nuclear Attractor in the Electron Density. Physical Review B 1999, 59, 12359-12369.
    Ref ID: MADSEN1999 

  87. Nesper, R.; Wengert, S.; Zurcher, F.; Currao, A. Electronic Variations in Carbonate- and Phosphane-Related 24- and 26-Electron E-4 Clusters of Silicon and Germanium. Chemistry-A European Journal 1999, 5, 3382-3389.
    Ref ID: NESPER1999 

  88. Nesper, R.; Wengert, S. Sr12Mg17.8Li2.2Si20, the First Zintl-Phase With a Si-3 Chain. Monatshefte fur Chemie 1999, 130, 197-202.
    Ref ID: NESPER1999A 

  89. Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Computational Tools for the Electron Localization Function Topological Analysis. Computers & Chemistry 1999, 23, 597-604.
    Ref ID: NOURY1999 

  90. Sampath, S. K.; Kanhere, D. G.; Pandey, R. Electronic Structure of Spinel Oxides: Zinc Aluminate and Zinc Gallate. Journal of Physics-Condensed Matter 1999, 11, 3635-3644.
    Ref ID: SAMPATH1999 

  91. Seshadri, R.; Baldinozzi, G.; Felser, C.; Tremel, W. Visualizing Electronic Structure Changes Across an Antiferroelectric Phase Transition: Pb2MgWO6. Journal of Materials Chemistry 1999, 9, 2463-2466.
    Ref ID: SESHADRI1999 

  92. Trout, B. L.; Parrinello, M. Analysis of the Dissociation of H2O in Water Using First- Principles Molecular Dynamics. Journal of Physical Chemistry B 1999, 103, 7340-7345.
    Ref ID: TROUT1999 

  93. Wang, Y. X.; Schautz, F.; Flad, H. J.; Dolg, M. On the Importance of 5d Orbitals for Covalent Bonding in Ytterbium Clusters. Journal of Physical Chemistry A 1999, 103, 5091-5098.
    Ref ID: WANG1999 

    2000
  94. Berges, J.; Fuster, F.; Jacquot, J. P.; Silvi, B.; Houee-Levin, C. Influence of Protonation on the Stability of Disulfide Radicals. Nukleonika 2000, 45, 23-29.
    Ref ID: BERGES2000 

  95. Berski, S.; Lundell, J.; Latajka, Z. A Density Functional Study of the Xenon Dihydride-Water Complex. Journal of Molecular Structure 2000, 552, 223-232.
    Ref ID: BERSKI2000 

  96. Bonini, N.; Trioni, M. I.; Brivio, G. P. An Investigation of Adatom Bonding at Metals by the Electron Localization Function. Journal of Chemical Physics 2000, 113, 5624-5631.
    Ref ID: BONINI2000 

  97. Chesnut, D. B. The Electron Localization Function Signature of the Amide Bond Exhibits Nitrogen Lone Pair Character. Journal of Physical Chemistry A 2000, 104, 7635-7638.
    Ref ID: CHESNUT2000A 

  98. Chesnut, D. B. An Electron Localization Function Study of the Lone Pair. Journal of Physical Chemistry A 2000, 104, 11644-11650.
    Ref ID: CHESNUT2000 

  99. Chesnut, D. B. An Electron Localization Function Investigation of Bonding in Some Simple Four-Coordinate Nitrogen and Phosphorus Compounds. Heteroatom Chemistry 2000, 11, 341-352.
    Ref ID: CHESNUT2000B 

  100. Chesnut, D. B.; Bartolotti, L. J. The Pair Density Description of Aromaticity in Some Substituted Cyclopentadienyl Systems: a Comparison of AIM and ELF Bonding Descriptors. Chemical Physics 2000, 257, 175-181.
    Ref ID: CHESNUT2000C 

  101. Chestnut, D. B.; Bartolotti, L. J. The Electron Localization Function Description of Aromaticity in Five-Membered Rings. Chemical Physics 2000, 253, 1-11.
    Ref ID: CHESTNUT2000 

  102. Chevreau, H.; Sevin, A. An Electron Localization Function Study of the Strain Energy in Carbon Compounds. Chemical Physics Letters 2000, 322, 9-14.
    Ref ID: CHEVREAU2000 

  103. Choukroun, R.; Donnadieu, B.; Zhao, J. S.; Cassoux, P.; Lepetit, C.; Silvi, B. Synthesis and Characterization of [Cp2V(Mu-Eta(2):Eta(4)- Butadiyne)ZrCp ' 2] Heterodimetallic Complexes (Cp ' = C(5)H(4)t-Bu, C5H4Me). Formation Mechanism and Theoretical (ELF) Evidence for the Existence of Planar Tetracoordinate Carbon (PtC). Organometallics 2000, 19, 1901-1911.
    Ref ID: CHOUKROUN2000 

  104. De Corte, D.; Schlapfer, C. W.; Daul, C. A Density Functional Theory Study of the Conformational Properties of 1,2-Ethanediamine: Protonation and Solvent Effects. Theoretical Chemistry Accounts 2000, 105, 39-45.
    Ref ID: DECORTE2000 

  105. De Santis, L.; Resta, R. Electron Localization at Metal Surfaces. Surface Science 2000, 450, 126-132.
    Ref ID: DESANTIS2000 

  106. Dobado, J. A.; Molina, J. M.; Uggla, R.; Sundberg, M. R. Multiple Bonding in Four-Coordinated Titanium(IV) Compounds. Inorganic Chemistry 2000, 39, 2831-2836.
    Ref ID: DOBADO2000 

  107. Fassler, T. F.; Hoffmann, S. SrSn3 - a Superconducting Alloy With Non-Bonding Electron Pairs. Zeitschrift fur Anorganische und Allgemeine Chemie 2000, 626, 106-112.
    Ref ID: FASSLER2000 

  108. Fuentealba, P.; Savin, A. Electronic Structure and Bonding of the Ground State of Alkaline-Earth-Metal Monoxides and Carbides. Journal of Physical Chemistry A 2000, 104, 10882-10886.
    Ref ID: FUENTEALBA2000 

  109. Fuster, F.; Sevin, A.; Silvi, B. Determination of Substitutional Sites in Heterocycles From the Topological Analysis of the Electron Localization Function (ELF). Journal of Computational Chemistry 2000, 21, 509-514.
    Ref ID: FUSTER2000B 

  110. Fuster, F.; Sevin, A.; Silvi, B. Topological Analysis of the Electron Localization Function (ELF) Applied to the Electrophilic Aromatic Substitution. Journal of Physical Chemistry A 2000, 104, 852-858.
    Ref ID: FUSTER2000D 

  111. Fuster, F.; Silvi, B.; Berski, S.; Latajka, Z. Topological Aspects of Protonation and Hydrogen Bonding: the Dihydrogen Bond Case. Journal of Molecular Structure 2000, 555, 75-84.
    Ref ID: FUSTER2000 

  112. Fuster, F.; Silvi, B. Does the Topological Approach Characterize the Hydrogen Bond? Theoretical Chemistry Accounts 2000, 104, 13-21. Ref ID: FUSTER2000A 

  113. Fuster, F.; Silvi, B. Determination of Protonation Sites in Bases From Topological Rules. Chemical Physics 2000, 252, 279-287.
    Ref ID: FUSTER2000C 

  114. Grutzmacher, H.; Fassler, T. F. Topographical Analyses of Homonuclear Multiple Bonds Between Main Group Elements. Chemistry-A European Journal 2000, 6, 2317-2325.
    Ref ID: GRUTZMACHER2000 

  115. Johrendt, D.; Tampier, M. Strontium Selenogermanate(III) and Barium Selenogermanate(II,IV): Synthesis, Crystal Structures, and Chemical Bonding. Chemistry-A European Journal 2000, 6, 994-998.
    Ref ID: JOHRENDT2000 

  116. Joubert, L.; Silvi, B.; Picard, G. Topological Approach in the Structural and Bonding Characterization of Lanthanide Trihalide Molecules. Theoretical Chemistry Accounts 2000, 104, 109-115.
    Ref ID: JOUBERT2000 

  117. Lundell, J.; Berski, S.; Latajka, Z. Dihydrogen-Bonded Complexes of Xenon Dihydride With Water: Ab Initio Calculations and Topological Analysis of Electron Localisation Function (ELF). Physical Chemistry Chemical Physics 2000, 2, 5521-5527.
    Ref ID: LUNDELL2000 

  118. Mierzwicki, K.; Berski, S.; Latajka, Z. Nature of Chemical Bonds in MCCH (M = Li, Na, K) Based on the Topological Analysis of Electron Localisation Function (ELF) and Electron Density. Chemical Physics Letters 2000, 331, 538-546.
    Ref ID: MIERZWICKI2000 

  119. Panek, J.; Latajka, Z. A Theoretical Study of NO2 Complexes With Aluminium and Gallium Based on Topological Analysis of Electron Density and Electron Localization Function. Chemical Physics Letters 2000, 332, 617-623.
    Ref ID: PANEK2000 

  120. Peressi, M.; Fornari, M.; de Gironcoli, S.; De Santis, L.; Baldereschi, A. Coordination Defects in Amorphous Silicon and Hydrogenated Amorphous Silicon: a Characterization From First-Principles Calculations. Philosophical Magazine B-Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties 2000, 80, 515-521.
    Ref ID: PERESSI2000 

  121. Rousseau, R.; Marx, D. Exploring the Electronic Structure of Elemental Lithium: From Small Molecules to Nanoclusters, Bulk Metal, and Surfaces. Chemistry-A European Journal 2000, 6, 2982-2993.
    Ref ID: ROUSSEAU2000

  122. Silvi, B.; Gatti, C. Direct Space Representation of the Metallic Bond. Journal of Physical Chemistry A 2000, 104, 947-953.
    Ref ID: SILVI2000 

  123. Wang, Y. X.; Flad, H. J.; Dolg, M. Ab Initio Study of Structure and Bonding of Strontium Clusters. Journal of Physical Chemistry A 2000, 104, 5558-5567.
    Ref ID: WANG2000 

  124. Wengert, S.; Nesper, R. Ba6Mg10.8Li1.2Si12, the First Compound Containing Three Different Zintl Anions. Zeitschrift fur Anorganische und Allgemeine Chemie 2000, 626, 246-252.
    Ref ID: WENGERT2000 

  125. Werstiuk, N. H.; Muchall, H. M.; Noury, S. An Electron Localization Function (ELF) Study of the 2- Norbornyl Cation. Journal of Physical Chemistry A 2000, 104, 11601-11605.
    Ref ID: WERSTIUK2000 

    2001
  126. Andrews, L.; Wang, X. F.; Alikhani, M. E.; 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 2001, 105, 3052-3063.
    Ref ID: ANDREWS2001 

  127. Berski, S.; Jaszewski, A. R.; 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 2001, 341, 168-178.
    Ref ID: BERSKI2001A 

  128. Berski, S.; Latajka, Z.; Silvi, B.; Lundell, J. Electron Localization Function Studies of the Nature of Binding in Neutral Rare-Gas Containing Hydrides: HKrCN, HKrNC, HXeCN, HXeNC, HXeOH, and HXeSH. Journal of Chemical Physics 2001, 114, 4349-4358.
    Ref ID: BERSKI2001 

  129. 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 2001, 105, 9760-9775.
    Ref ID: CALATAYUD2001 

  130. 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 2001, 333, 493-503.
    Ref ID: CALATAYUD2001B 

  131. 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 2001, 105, 299-308.
    Ref ID: CALATAYUD2001A 

  132. Chamorro, E.; Santos, J. C.; Gomez, B.; Contreras, R.; Fuentealba, P. Topological Analysis of the Electron Localization Function Applied to the Study of the [1,3] Sigmatropic Shift of Fluorine in 3-Fluorpropene. Journal of Chemical Physics 2001, 114, 23-34.
    Ref ID: CHAMORRO2001 

  133. Chesnut, D. B. Localization Function Study of Excitation Processes in a Set of Small Isoelectronic Molecules. Journal of Computational Chemistry 2001, 22, 1702-1711.
    Ref ID: CHESNUT2001 

  134. Chesnut, D. B. The Use of Parameter Ratios to Characterize the Formal Order of Chemical Bonds. Chemical Physics 2001, 271, 9-16.
    Ref ID: CHESNUT2001A 

  135. Chevreau, H.; Moreira, I. D. R.; Silvi, B.; Illas, F. Charge Density Analysis of Triplet and Broken Symmetry States Relevant to Magnetic Coupling in Systems With Localized Spin Moments. Journal of Physical Chemistry A 2001, 105, 3570-3577.
    Ref ID: CHEVREAU2001 

  136. Fassler, T. F.; Hoffmann, S.; Kronseder, C. Novel Tin Structure Motives in Superconducting BaSn5 - The Role of Lone Pairs in Intermetallic Compounds. Zeitschrift fur Anorganische und Allgemeine Chemie 2001, 627, 2486-2492.
    Ref ID: FASSLER2001 

  137. Fuentealba, P.; Savin, A. Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function. Journal of Physical Chemistry A 2001, 105, 11531-11533.
    Ref ID: FUENTEALBA2001 

  138. Grimwood, D. J.; Jayatilaka, D.; Wavefunctions Derived From Experiment. II. A Wavefunction for Oxalic Acid Dihydrate. Acta Crystallographica Section A 2001, 57, 87-100.
    Ref ID: GRIMWOOD2001 

  139. Hector, L. G.; Opalka, S. M.; Nitowski, G. A.; Wieserman, L.; Siegel, D. J.; Yu, H.; Adams, J. B. Investigation of Vinyl Phosphonic Acid/Hydroxylated Alpha- Al2O3(0001) Reaction Enthalpies. Surface Science 2001, 494, 1-20.
    Ref ID: HECTOR2001 

  140. Isea, R. What Is the Maximum Stretching for C-C Single Bond? Journal of Molecular Structure-Theochem 2001, 540, 131-138.
    Ref ID: ISEA2001 

  141. Krokidis, X.; Moriarty, N. W.; Lester, W. A.; Frenklach, M. A Quantum Monte Carlo Study of Energy Differences in C4H3 and C4H5 Isomers. International Journal of Chemical Kinetics 2001, 33, 808-820.
    Ref ID: KROKIDIS2001 

  142. Kuznetsov, A. N.; Kloo, L.; Lindsjo, M.; Rosdahl, J.; Stoll, H. Ah Initio Calculations on Bismuth Cluster Polycations. Chemistry-A European Journal 2001, 7, 2821-2828.
    Ref ID: KUZNETSOV2001 

  143. Llusar, R.; Beltran, A.; Andres, J.; Fuster, F.; Silvi, B. Topological Analysis of Multiple Metal-Metal Bonds in Dimers of the M-2(Formamidinate)(4) Type With M = Nb, Mo, Tc, Ru, Rh, and Pd. Journal of Physical Chemistry A 2001, 105, 9460-9466.
    Ref ID: LLUSAR2001 

  144. Lundell, J.; Panek, J.; Latajka, Z. Quantum Chemical Calculations on FXeSiF. Chemical Physics Letters 2001, 348, 147-154.
    Ref ID: LUNDELL2001 

  145. Moc, J.; Panek, J. Electron Affinity of the Monobromomethyl Radical and Vibrational Spectrum of Its Anion: a Combined Coupled-Cluster and Density Functional Study. Chemical Physics Letters 2001, 345, 497-504.
    Ref ID: MOC2001 

  146. Molina, J. M.; Dobado, J. A. The Three-Center-Four-Electron (3c-4e) Bond Nature Revisited. An Atoms-in-Molecules Theory (AIM) and ELF Study. Theoretical Chemistry Accounts 2001, 105, 328-337.
    Ref ID: MOLINA2001 

  147. Molina, J. M.; Dobado, J. A.; Heard, G. L.; Bader, R. F. W.; Sundberg, M. R. Recognizing a Triple Bond Between Main Group Atoms. Theoretical Chemistry Accounts 2001, 105, 365-373.
    Ref ID: MOLINA2001A 

  148. Oliva, M.; Safont, V. S.; Andres, J.; Tapia, O. Electronic Mechanistic Pattern for C-C Bond-Breaking From Transition Structures in Rubisco's Chemistry. Chemical Physics Letters 2001, 340, 391-399.
    Ref ID: OLIVA2001 

  149. Platts, J. A. Theoretical Electron Densities in Transition Metal Dihydrides. Journal of Molecular Structure-Theochem 2001, 545, 111-118.
    Ref ID: PLATTS2001 

  150. 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 2001, 106, 223-232.
    Ref ID: RAUB2001 

  151. Schwarz, U.; Giedigkeit, R.; Niewa, R.; Schmidt, M.; Schnelle, W.; Cardoso, R.; Hanfland, M.; Hu, Z.; Klementiev, K.; Grin, Y. Pressure-Induced Oxidation State Change of Ytterbium in YbGa2. Zeitschrift fur Anorganische und Allgemeine Chemie 2001, 627, 2249-2256.
    Ref ID: SCHWARZ2001 

  152. Seshadri, R.; Hill, N.A.; Visualizing the Role of Bi 6s "Lone Pairs" in the Off-Center Distortion in Ferromagnetic BiMnO3. Chemistry of Materials 2001, 13, 2892-2899.
    Ref ID: SESHADRI2001 

  153. Skorodumova, N. V.; Ahuja, R.; Simak, S. I.; Abrikosov, I. A.; Johansson, B.; Lundqvist, B. I. Electronic, Bonding, and Optical Properties of CeO2 and Ce2O3 From First Principles - Art. No. 115108. Physical Review B 2001, 6411, 5108-+.
    Ref ID: SKORODUMOVA2001 

  154. Sun, Q.; Wang, Q.; Yu, J. Z.; Kumar, V.; Kawazoe, Y. Real-Space Representation of Electron Localization and Shell Structure in Jelliumlike Clusters - Art. No. 193408. Physical Review B 2001, 6319, 3408-+.
    Ref ID: SUN2001 

  155. Tampier, M.; Johrendt, D. New Noncentrosymmetric Selenogermanates. I. Crystal Structures and Chemical Bonding of AM(2)GeSe(4) (A = Sr, Ba; M = Cu, Ag). Zeitschrift fur Anorganische und Allgemeine Chemie 2001, 627, 312-320.
    Ref ID: TAMPIER2001 

  156. Wang, Y. X.; Balbuena, P. B. Associations of Alkyl Carbonates: Intermolecular C-H Center Dot Center Dot Center Dot O Interactions. Journal of Physical Chemistry A 2001, 105, 9972-9982.
    Ref ID: WANG2001 

  157. Wengert, S.; Willems, J. B.; Nesper, R. Ba4Si3Br2: A Double Salt of Barium Bromide and Barium Silicide Containing a Novel Cyclotrisilicide Unit. Chemistry-A European Journal 2001, 7, 3209-3213.
    Ref ID: WENGERT2001 

  158. Werstiuk, N. H.; Wang, Y. G. An Atoms in Molecules and Electron Localization Function Computational Study on the Molecular Structure of the 6- Tricyclo[3.2.1.0(2,4)]Octyl Cation. Journal of Physical Chemistry A 2001, 105, 11515-11523.
    Ref ID: WERSTIUK2001 

  159. Zurcher, F.; Nesper, R.; Hoffmann, S.; Fassler, T. F. Novel Arachno-Type X-5(6-) Zintl Anions in Sr3Sn5,Ba3Sn5, and Ba3Pb5 and Charge Influence on Zintl Clusters. Zeitschrift fur Anorganische und Allgemeine Chemie 2001, 627, 2211-2219.
    Ref ID: ZURCHER2001 

    2002
  160. Ample, F.; Curulla, D.; Fuster, F.; Clotet, A.; Ricart, J. M.; Adsorption of CO and CN- on Transition Metal Surfaces: a Comparative Study of the Bonding Mechanism. Surface Science 2002, 497, 139-154.
    Ref ID: AMPLE2002 

  161. Ayers, P.W.; Parr, R.G.; Nagy, A.; Local kinetic energy and local temperature in the density-functional theory of electronic structure. International Journal of Quantum Chemistry 2002, 90, 309-326.
    Ref ID: AYERS2002 

  162. Berski, S.; Latajka, Z.; Andres, J. The nature of the Au-Rg bond in the [AuRg(4)](2+) (Rg=Ar, Kr and Xe) molecules. Chemical Physiscs Letters 2002, 356, 483-489.
    Ref ID: BERSKI2002 

  163. Berski, S.; Latajka, Z.; Comparison of lithium and hydrogen bonds in (X...H...X)(-) and (X...Li...X)(-) (X=F, Cl, Br) complexes: Topological analysis of electron localization function. International Journal of Quantum Chemistry 2002, 90, 1108-1120.
    Ref ID: BERSKI2002A 

  164. Boily, J.F. Intramolecular bonding and charge distributions in XO4 (X=Si, P, S, Cl and Ge, As, Se, Br) oxyanions from topological analysis of the electron density. Journal of Physical Chemistry A 2002, 106, 4718-4724.
    Ref ID: BOILY2002 

  165. Calatayud, M.; Berski, S.; Beltran, A.; Andres, J.; An atom-in-molecules and electron localization function study of the interaction between O-2 and VxOy+/VxOy (x=1,2, y=1-5) clusters. Theoretical Chemistry Accounts 2002, 108, 12-20.
    Ref ID: CALATAYUD2002 

  166. Cargnoni, F.; Scavini, M. Direct-space analysis of the electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals. Canadian Journal of Chemistry 2002, 80, 235-244.
    Ref ID: CARGNONI2002 

  167. Chamorro, E.; Toro-Labbe, A.; Fuentealba, P. Theoretical study of the intramolecular proton transfer reactions in some thiooxalic acid derivatives. Journal of Physical Chemistry A 2002, 106, 3891-3898.
    Ref ID: CHAMORRO2002 

  168. Chesnut, D. B. Bonding in the Si2H Isomers: A Topographical Study. Heteroatom Chemistry 2002, 13, 53-62.
    Ref ID: CHESNUT2002 

  169. Chesnut, D.B.; Bartolotti, L.J. An ELF and AIM study of a model charge resonance complex: intermolecular interactions between two strong electron acceptors. Chemical Physics 2002, 278, 101-110.
    Ref ID: CHESNUT2002A 

  170. Feliz, M.; Llusar, R.; Andres, J.; Berski, S.; Silvi, B.; Topological analysis of the bonds in incomplete cuboidal [Mo3S4] clusters. New Journal of Chemistry 2002, 26, 844-850.
    Ref ID: FELIZ2002 

  171. Fourre, I.; Silvi, B.; Sevin, A.; Chevreaux, H.; Topological characterization of three-electron radicals anions. Journal of Physical Chemistry A 2002, 106, 2561-2571.
    Ref ID: FOURRE2002 

  172. Frison, G.; Sevin, A.; Substituent effects in polarized phosphoalkenes: a theoretical study of aminocarbene-phosphinidene adducts. Journal of Organometallic Chemistry 2002, 643, 105-111.
    Ref ID: FRISON2002 

  173. Frison, G.; Mathey, F.; Sevin, A.; Electronegativity versus lone pair shape: A comparative study of phosphaferrocenes and azaferrocenes. Journal of Physical Chemistry A 2002, 106, 5653-5659. FRISON2002A 

  174. Frison, G.; Sevin, A.; Theoretical study of the bonding between aminocarbene and main group elements. Journal of the Chemical Society - Perkin Transactions 2002, 2, 1692-1697.
    Ref ID: FRISON2002B 

  175. Gibbs, G.V.; Cox, D.F. Crawford, T.D.; Boisen, M.B.; Lim, M.; A mapping of the electron localization function for the silica polymorphs: evidence for domains of electron pairs and sites of potential electrophilic attack. Physics and Chemistry of Minerals 2002, 29, 307-318.
    Ref ID: GIBBS2002 

  176. Gillespie, R.J.; Silvi, B; The octet rule and hypervalence: two misunderstood concepts. Coordination chemistry reviews 2002, 233, 53-62.
    Ref ID: GILLESPIE2002 

  177. Hochrein, O.; Kohout, M.; Schnelle, W.; Kniep, R.; Li4Sr2[Cr2N6]: A hexanitridodichromate(V). Zeitschrift fuer Anorganische und Allgemeine Chemie 2002, 628, 2738-2743.
    Ref ID: HOCHREIN2002 

  178. Jorgens, S.; Johrendt, D.; Mewis, A.; Motifs of closest packings: The compounds Zn3(PS4)(2) and LiZnPS4. Zeitschrift fuer Allgemeine und Anorganische Chemie 2002, 628, 1765-1769.
    Ref ID: JORGENS2002 

  179. Joshi, K.; Kanhere, D.G.; Blundell, S.A.; Abnormally high melting temperature of the Sn-10 cluster. Physical Reviews B 2002, 66, 155329.
    Ref ID: JOSHI2002 

  180. Kohout, M.; Wagner, F.R.; Grin, Yu; Electron localization function for transition metal compounds. Theoretical Chemistry Accounts 2002, 108, 150-156.
    Ref ID: KOHOUT2002 

  181. Lyssenko, K.A.; Grintselev-Knyazev, G.V.; Antipin, M.Y.; Nature of the P-O bond in diphnylphosphonic acid: experimental charge density and electron localization function analysis. Mendeleev Communications 2002, 4, 128-130.
    Ref ID: LYSSENKO2002 

  182. Malcolm, N.O.J; Gillespie, R.J.; Popelier, P.L.A. A topological study of homonuclear multiple bonds between the elements of group 14 Journal of the Chemical Society-Dalton Transactions 2002, 17, 3333-3341.
    Ref ID: MALCOLM2002 

  183. Molina, J.M.; Dobado, J.A.; Melchor, S.; Structural and electronic effects of the interaction of metal cations with benzene. Journal of Molecular Structure-Theochem 2002, 589, 337-347.
    Ref ID: MOLINA2002 

  184. Mori-Sanchez, P.; Recio, J.M.; Silvi, B.; Sousa, C; Pendas, A.M.; Luana, V.; Illas, F.; Rigorous characterization of oxygen vacancies in ionic oxides. Physical Reviews B 2002, 66, 075103.
    Ref ID:MORI2002 

  185. Noury, S.; Silvi, B.; Gillespie, R.J.; Chemical bonding in hypervalent molecules: Is the octet rule relevant? Inorganic Chemistry 2002, 41, 2164-2172.
    Ref ID: NOURY2002 

  186. Osorio-Guillen, J.M.; Simak, S.I.; Wang, Y.; Johansson, B.; Ahuja, R.; Bonding and elastic properties of superconducting MgB2. Solid State Communications 2002, 123, 257-262.
    Ref ID: OSORIO-GUILLEN2002 

  187. Raulot, J.M.; Baldinozzi, G.; Seshadri, R.; Cortona, P.; An ab-initio study of the role of lone pairs in the structure and insulator-metal transition in SnO and PbO. Solid State Sciences 2002, 4, 467-474.
    Ref ID: RAULOT2002 

  188. Reiher, M. Sundermann, A.; Do divalent [{HC(CR'NR'')(2)}E] compounds contain E(I) or E(III) (E=B, Al, Ga, In)? On the correspondence of formal oxidation numbers, Lewis structures, and reactivity. European Journal of Inorganic Chemistry 2002, 7, 1854-1863.
    Ref ID: REIHER2002 

  189. Scemama, A.; Chaquin, P.; Gazeau, M.C.; Benilan, Y.; Theoretical study of the structure and properties of polyynes and monocyano- and dicyanopolyynes: Predictions for long-chain compounds. Journal of Physical Chemistry A 2002, 106, 3828-3837.
    Ref ID: SCEMAMA2002 

  190. Silvi, B.; Kryachko, E.S.; Tishchenko, O.; Fuster, F.; Nguyen, M.T.; Key properties of monohalogen substituted phenols: interpretation in terms of the electron localization function. Molecular Physics 2002, 100, 1659-1675.
    Ref ID: SILVI2002 

  191. Silvi, B.; The synaptic order: a key concept to understand multicenter bonding. Journal of Molecular Structure 2002, 614, 3-10.
    Ref ID: SILVI2002A 

  192. Stash, A.; Tsirelson, V.; WinXPRO: a program for calculating crystal and molecular properties using the multipole parameters of the electron density. Journal of Applied Crystallography 2002, 35, 371-373 Part 3.
    Ref ID: STASH2002 

  193. Terriberry, T.B.; Cox, D.F.; Bowman, D.A.; A tool for the interactive 3D visualization of electronic structure in molecules and solids. Computers & Chemistry 2002, 26, 313-319.
    Ref ID:TERRIBERRY2002 

  194. Tsirelson, V.; Stash, A.; Determination of the Electron Localization Function From Electron Density. Chemical Physics Letters 2002, 351, 142-148.
    Ref ID: TSIRELSON2002 

  195. Tsvetkov, A.V.; Bobrov, M.F.; Tsirelson, V.G.; Interatomic interaction in complex xenon flourides XeF(5)(+)AF(6)(-) (A= As, Sb, and Bi). Russian Journal of Physical Chemistry 2002, 76, 1316-1324.
    Ref ID: TSVETKOV2002 

  196. Zurcher, F.; Nesper, R.; Cationic channels with partial anion occupation in the Zintl phases Ba2Mg12Ge7.33 and Ba6Mg17.4Li2.6Ge12O0.64. Zeitschrift fuer Anorganische und Allgemeine Chemie 2002, 628, 1581-1589.
    Ref ID: ZURCHER2002 

    2003
  197. Alkorta, I.; Elguero, J.; Hydrogen bonding properties of krypton derivatives. Chemical Physics Letters 2003, 381, 505-511.
    Ref ID: ALKORTA2003 

  198. Alvarado-Rodriguez, J.G.; Andrade-Lopez, N.; Gonzalez-Montiel, S.; merino, G.; Vela, A.; Study of the D->Sb (D=O, S) transannular interaction in sb-monohalogenated dibenzostibocines - An experimental and theoretical study. European Journal of Inorganic Chemistry 2003, 19, 3554-3562.
    Ref ID: ALVARADO2003 

  199. Berski, S,; Andres, J.; Silvi, B; Domingo, L.R.; The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction between ethylene and 1,3-butadiene. Journal of Physical Chemistry A 2003, 107, 6014-6024.
    Ref ID: BERSKI2003 

  200. Boily, J.F.; AIM and ELF analyses and gas-phase acidities of some main-group oxyacids (HzXO4, X = Cl, S, P, Si and Br, Se, As, Ge). Journal of Physical Chemistry 2003, 107, 4276-4285.
    Ref ID: BOILY2003 

  201. Bucko, T.; Benco, L.; Hafner, J.; Defect sites at the (001) surface of mordenite: An ab initio study. Journal of Chemical Physics 2003, 118, 8437-8445.
    Ref ID: BUCKO2003 

  202. Chamorro, E.; Fuentealba, P.; Savin, A.; Electron probability distribution in AIM and ELF basins. Journal of Computational Chemistry 2003, 24, 496-504.
    Ref ID: CHAMORRO2003 

  203. Chamorro, E.; The nature of bonding in pericyclic and pseudopericyclic transition states: Thermal chelotropic decarbonylations. Journal of Chemical Physics 2003, 118, 8687-8698.
    Ref ID: CHAMORRO2003A 

  204. Chamorro, E.; A complementary view to the bonding pattern in the N-5(+) cation: An electron localization function and local temperature analysis. Journal of the Chilean Chemical Society 2003, 48, 63-67.
    Ref ID: CHAMORRO2003B 

  205. Chesnut, D.B.; Use of ELF and AIM parameter ratios for bond order characterization of two-, three-, and four-coordinate gallium hydrides. Heteroatom Chemistry 2003, 14, 175-185.
    Ref ID: CHESNUT2003 

  206. Chesnut, D.B.; Atoms-in-molecules and electron localization function study of the phosphoryl bond. Journal of Physical Chemistry 2003, 107, 4307-4313.
    Ref ID: CHESNUT2003A 

  207. Chevreau, H; Martinsky, C; Sevin, A; Minot, C; Silvi, B; The nature of the chemical bonding in the D-3h and C-2v isomers of Fe-3(CO)(12). New Journal of Chemistry 2003, 27, 1049-1053.
    Ref ID: CHEVREAU2003 

  208. Chiodo, S.; Kondakova, O.; Michelini, M.D.; Russo, N.; Sicilia. E.; Reaction of bare VO+ and FeO+ with ammonia: A theoretical point of view. Inorganic Chemistry 2003, 42, 8773-8782.
    Ref ID: CHIODO2003 

  209. Effertz, U.; Englert, U.; Podewils, F.; Salzeri, A.; Wagner, T.; Kaupp, M.; Reaction of pentadienyl complexes with metal carbonyls: Synthetic, structural, and theoretical studies of metallabenzene pi-complexes. Organometallics 2003, 264-274.
    Ref ID: EFFERTZ2003 

  210. El Akramine, O.; Lester, W.A.; Krokidis, X.; Taft, C.A.; Guimaraes, T.C.; Pavao, A.C.; Zhu, R.; Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110). Molecular Physics 2003, 101, 277-285.
    Ref ID: AKRAMINE2003 

  211. Faessler, T.F.; The role of non-bonding electron pairs in intermetallic compounds. Chemical Society Reviews 2003, 32, 80-86.
    Ref ID: FAESSLER2003 

  212. Faessler, T.F.; Hoffmann, S.; Na7Sn12: A binary zintl phase with a two-dimensional covalently bonded tin framework. Inorganic Chemistry 2003, 42, 5474-5476.
    Ref ID: FAESSLER2003A 

  213. Fedorchuk, A.; Prots, Y.; Schmidt, M.; Schnelle, W.; Burkhardt, U.; Schwarz, U.; Grin, Y.; Novel derivatives of the CaIn2 type of structure: Yb1+xMg1-xGa4 (0<=x<=0.058) and YLiGa4. Zeitschrift fuer Anorganische und Allgemeine Chemie 2003, 629, 2470-2478.
    Ref ID: FEDORCHUK2003 

  214. Fromm, K.M.; Gueneau, E.D.; Bernardinelli, G.; Goesmann, H.; Weber, J.; Mayor-Lopez, M.J.; Boulet, P.; Chermette, H.; Understanding the formation of new clusters of alkali and alkaline earth metals: A new synthetic approach, single crystal structures, and theoretical calculations. Journal of the American Chemical Society 2003, 125, 3593-3604.
    Ref ID: FROMM2003 

  215. Gajewski, G.; Mierzwicki, K.; Latajka, Z.; Crystal structure and bonding properties of Li2I(OH). Chemical Physics Letters 2003, 369, 139-144.
    Ref ID: GAJEWSKI2003 

  216. Gatti, C.; Cargnoni, F.; Bertini, L.; Chemical information from the source function. Journal of Computational Chemistry 2003, 24, 422-436.
    Ref ID: GATTI2003 

  217. Gibbs, G.V.; Cox, D.F.; Boisen, M.B.; Downs, R.T.; Ross, N.L.; The electron localization function: a tool for locating favorable proton docking sites in the silica polymorphs. Physics and Chemistry of Minerals 2003, 30, 305-316.
    Ref ID: GIBBS2003 

  218. Grimwood, D.J.; Bytheway, I.; Jayatilaka, D.; Wave functions derived from experiment. Journal of Computational Chemistry 2003, 24, 470-483.
    Ref ID: GRIMWOOD2003 

  219. Hauptmann, R.; Faessler, T.F.; Low dimensional arrangements of the zintl ion [Ge-9-Ge-9](6-) and chemical bonding in [Ge-6](2-), [Ge-9-Ge-9](6-), and (1)(infinity){[Ge-9]}(2-). Zeitschrift fuer Anorganische und Allgemeine Chemie 2003, 629, 2266-2273.
    Ref ID: HAUPTMANN2003 

  220. Hoffmann, S.; Faessler, T.F.; SrSn4: A superconducting stannide with localized and delocalized bond character. Inorganic Chemistry 2003, 42, 8748-8754.
    Ref ID: HOFFMANN2003 

  221. Jorgens, S.; Johrendt, D.; Mewis, A.; BaP4Te2 - A ternary telluride with P-Te bonds and a structural fragment of black phosphorus. Chemistry-A European Journal 2003, 9, 2405-2410.
    Ref ID: JORGENS2003 

  222. Keller, H.L.; Wimbert, L.; On coinage metal mercury chalcogenide halides.III. On the crystal structure of Ag2HgSI2. Zeitschrift fuer Allgemeine und Anorganische Chemie 2003, 629, 2337-2340.
    Ref ID: KELLER2003 

  223. Kollias, A.C.; Lester, W.A.; Quantum Monte Carlo and electron localization function study of the electronic structure of CO2+. Journal of Molecular Structure-Theochem 2003, 634, 1-9.
    Ref ID: KOLLIAS2003 

  224. Leoni, S.; Carrillo-Cabrera, W.; Schnelle, W.; Grin, Y.; BaAl2Ge2: synthesis, crystal structure, magnetic and electronic properties, chemical bonding, and atomistic model of the alpha <-> beta phase transition. Solid State Sciences 2003, 5, 139-148.
    Ref ID: LEONI2003 

  225. Lepetit, C.; Silvi, B.; Chauvin, R.; ELF analysis of out-of-plane aromaticity and in-plane homoaromaticity in carbo[N]annulenes and [N]pericyclynes. Journal of Physical Chemistry A 2003, 107, 464-473.
    Ref ID: LEPETIT2003 

  226. Lepetit, C.; Nielsen, M.B.; Diederich, F.; Cauvin, R.; Aromaticity and Electron Affinity of carbo(k)-[3]radialenes, k=0,1,2. Chemistry-A European Journal 2003, 9, 5056-5066.
    Ref ID: LEPETIT2003a 

  227. Lundell, J.; Berski, S.; Latajka, Z.; Ab initio characterization of the xenon dihydride dimer - (HXeH)2. Chemical Physics Letters 2003, 371, 295-303.
    Ref ID: LUNDELL2003 

  228. Lyssenko, K.A.; Lyubetsky, D.V.; Antipin, M.Y.; Intramolecular H-bonds in the crystal of tetraacetylethane: 3c-4e interaction or a dynamic disorder? Mendeleev Communications 2003, 2, 60-62.
    Ref ID: LYSSENKO2003 

  229. Matar, S.F.; Chevalier, B.; Eyert, V.; Etourneau, J.; Chemical pressure and hydrogen insertion effects in CeNiIn. Solid State Sciences 2003, 5, 1385-1393.
    Ref ID: MATAR2003 

  230. Melin, J.; Fuentealba, P.; Application of the electron localization function to radical systems. International Journal of Quantum Chemistry 2003, 92, 381-390.
    Ref ID: MELIN2003 

  231. Michelini, M.D.; Sicilia, E.;Russo, N.;Alikhani, M.E.; Silvi, B.; Topological analysis of the reaction of Mn+ (S-7,S-5) with H2O, NH3, and CH4 molecules. Journal of Physical Chemistry 2003, 107, 4862-4868.
    Ref ID:MICHELINI2003 

  232. Niewa, R.; Zherebtsov, D.A.; Leoni, S.; Li3[ScN2]: The first nitridoscandate(III)- Tetrahedral Sc coordination and unusual MX2 framework. Chemistry-A European Journal 2003, 9, 4255-4259.
    Ref ID: NIEWA2003 

  233. Nguyen, M.T.; Kryachko, E.S.; VanQuickenborne, L.G.; Theoretical and General Aspects of Phenols. in "The Chemistry of Phenols" , ed. Z. Rappoport, Wiley, 2003, UK, Volume I, Chapter 1, pp 1-198.
    Ref ID: NGUYEN2003 

  234. Novozhilova, I.V.; Volkov, A.V.; Coppens, P.; Theoretical analysis of the triplet excited state of the [Pt-2(H2P2O5)(4)]4- ion and comparison with time resolved x-ray and 125, 1079-1087.
    Ref ID: NOVOZHILOVA2003 
    125, 1079-1087.
    Ref ID: NOVOZHILOVA2003 

  235. Pagliai, M.; Raugei, S.; Cardini, G.; Schettino, V.; Car-Parrinello molecular dynamics on the S(N)2 reaction Cl-+CH(3)Brin water. Journal of Molecular Structure-Theochem 2003, 630, 141-149.
    Ref ID: PAGLIAI2003 

  236. Pilme, J.; Silvi, B.; Alikhani, M.E.; Structure and stability of M-CO, M equals first-transition-row metal: An application of density functional theory and topological approaches. Journal of Physical Chemistry 2003, 107, 4506-4514.
    Ref ID: PILME2003 

  237. Ravindran, P.; Vidya, R.; Vajeeston, P.; Kjekshus, A.; Fjellvag, H; Ground- and excited state properties of inorganic solids from full-potential density functional calculations. Journal of Solid State Chemistry 2003, 176, 338-374.
    Ref ID: RAVINDRAN2003 

  238. Scheer, M.; Kaupp, M., Virovets, A.V.; Konchenko, S.N.; Angewandte Chemie- International Edition 2003, 42, 5083-5086.
    Ref ID: SCHEER2003 

  239. Schmidt, J.; Schnelle, W.; Grin, Y.; Kniep, R.; Pulse plasma synthesis and chemical bonding in magnesium diboride. Solid State Sciences 2003, 5, 535-539.
    Ref ID: SCHMIDT2003 

  240. von Schnering, H.G.; Chang, J.H.; Peters, K.; Wagner, F.R.; Grin, Yu.; Thiele, G.; Structure and Bonding of the Hexameric Platinum(II) Dichloride, Pt6Cl6 (beta-Pt6Cl6). Zeitschrift fuer Allgemeine und Anorganische Chemie 2003, 629, 516-522.
    Ref ID: SCHNERING2003 

  241. Shetty, S; Pal, S.; Kanhere, D.G.; A study of electronic and bonding properties of Sn doped Li-n clusters and aluminum based binary clusters through electron localization function. Journal of Chemical Physics 2003, 118, 7288-7296.
    Ref ID: SHETTY2003 

  242. Silvi, B.; The spin-pair compositions as local indicators of the nature of the bonding. Journal of Physical Chemistry 2003, 107, 3081-3085.
    Ref ID: SILVI2003 

  243. Simon-Monso, Y.; Fuentealba, P.; On the location of the electron lone pair of XeF6 and related molecules. Journal of Molecular Structure-Theochem 2003, 634, 89-94.
    Ref ID: SIMON-MONSO2003 

  244. Stoewe, K.; Electronic band structures and physical properties of ALn3Te8 and ALn3Te8 compounds (A=alkali metal; Ln=lanthanoid). Journal of Solid State Chemistry 2003, 176>, 594-608.
    Ref ID: STOEWE2003 

  245. Tsvetkov, A.V.; Bobrov, M.F.; Tsirelson, V.G.; The features of the electron density in XeF5XF6 (X=P, As, Sb, Bi, V, Nb, Ta) molecules. Journal of Molecular Structure - Theochem 2003, 624, 145-152.
    Ref ID: TSVETKOV2003 

  246. Tsvetkov, A.V.; Bobrov, M.F.; Tsirelson, V.G.; The electronic structure and interatomic interactions in xenon hexafluoride compounds XeF5+MF6- (M = V, Nb, and Ta). Russian Journal of Physical Chemistry 2003, 77, 55-60.
    Ref ID: TSVETKOV2003A 

  247. Vajeeston, P.; Ravindran, P.; Vidya, R.; Kjekshus, A.; Fjellvag, H.; Yartys, V.A.; Short hydrogen-hydrogen separation in RNiInH1.333 (R=La, Ce, Nd). Physical Reviews B 2003, 67, 014101.
    Ref ID: VAJEESTON2003 

  248. Werstiuk, N.H.; Wang, Y.G.; Creating three pentacoordinated carbons in a six-membered ring. An atoms-in-molecules and electron localization function study on the trishomocyclopropenyl cation and phosphorous, sulfur, arsenic and selenium analogues. Journal of Physical Chemistry A 2003, 107, 9434-9446.
    Ref ID: WERSTIUK2003 

    2004
  249. Abakumov, A.M.; Rozova, M.G.; Chizhov, P.S.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G.; Synthesis and crystal structure of the novel Pb5Sb2MnO11 compound. Journal of Solid State Science 2004, 177, 2855-2861.
    Ref ID: ABAKUMOV2004 

  250. Baruah, T.; Zope, R.R.; Richardson, S.L.; Pederson, M.R.; Electronic structure, vibrational stability, and predicted infrared-Raman spectra of the As-20, As@Ni-12, and As@Ni-12@As-20 clusters. Journal of Chemical Physics 2004, 121, 11007-11015. BARUAH2004 

  251. Beck, J.; Keller, H.L.; Rompel, M.; Wimbert, L.; Ewald, B.; On coinage metal mercury chalcogenide halides. V. Solvothermal synthesis and crystal structure of the high temperature modification of AgHgSI. Zeitschrift fuer Anorganische und Allgemeine Chemie 2004, 630, 1031-1035.
    Ref ID: BECK2004 

  252. Becker, D.; Beck, H.P.; Ab initio high pressure investigations of InI. Zeitschrift fuer Anorganische und Allgemeine Chemie 2004, 630, 41-50.
    Ref ID: BECKER2004 

  253. Becker, D.; Beck, H.P.; Ab initio investigations of TlI-type compounds under high pressure. Zeitschrift fuer Kristallographie 2004, 219, 348-358. BR>Ref ID: BECKER2004A 

  254. Berski, S.; Gutsev, G.L.; Mochena, M.D.; Andres, J.; Toward understanding the electron density distribution in magnetic clusters: Insight from the ELF and AIM analyses of ground-state Fe-4. Journal of Physical Chemistry 2004, 108, 6025-6031.
    Ref ID: BERSKI2004 

  255. Betranhandy, E.; Capou, L.; Matar, S.F.; El-Kfoury, C.; First principles search of hard materials within the Si-C-N ternary system. Solid State Sciences 2004, 6, 315-323.
    Ref ID: BETRANHANDY2004 

  256. Betranhandy, E.; Matar, SF.; El-Kfoury, C.; Weihrich, R.; Etourneau, J.; Interplay of electronic structure and bulk properties in 2D and 3D ternary carbonitrides from first principles. Zeitschrift fur Anorganische und Allgemeine Chemie 2004, 630, 2587-2598.
    Ref ID: BETRANHANDY2004A 

  257. Bil, A.; Latajka, Z.; The examination of the hydroperoxy radical and its closed-shell "analogues" by means of topological methods of quantum chemistry: AIM and ELF. Chemical Physics 2004, 303, 43-53.
    Ref ID: BIL2004 

  258. Bil, A.; Latajka, Z.; Examination of the hydroperoxy radical and its closed-shell "analogues" - the protonation sites: topological predictions and ab initio study of the protonated forms. Chemical Physics 2004, 305, 243-252.
    Ref ID: BIL2004A 

  259. Bostrom, M.; Prots, Y.; Grin, Y.; Synthesis, crystal structure and chemical bonding of the novel compound IrGa2. Solid State Sciences 2004, 6, 499-503.
    Ref ID: BOSTROM2004 

  260. Burkhardt, U.; Gurin, V.; Haarmann, F.; Borrmann, H.; Schnelle, W.; Yaresko, A.; Grin, Yu.; On the electronic and structural properties of aluminum diboride Al0.9B2. Journal of Solid State Chemistry 2004, 177, 389-394.
    Ref ID: BURKHARDT2004 

  261. Chamorro, E.E.; Notario, R.; Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues. Journal of Physical Chemistry A 2004, 108, 4099-4104.
    Ref ID: CHAMORRO2004 

  262. Chesnut, D.B.; Quin, L.D.; S-33 NMR shieldings and chemical bonding in compounds of sulfur. Heteroatom Chemistry 2004, 15, 216-224.
    Ref ID: CHESNUT2004 

  263. Chesnut, D.B.; Quin, L.D.; Seaton, P.J.; Bonding and S-33 NMR chemical shielding in the thiophosphoryl group. Magnetic Resonance in Chemistry 2004, 42, S20-S25.
    Ref ID: CHESNUT2004A 

  264. Chiodo, S.; Kondakova, O.; Michelini, M.D.; Russo, N.; Sicilia, E.; Irigoras, A.; Ugalde, J.M.; Theoretical study of two-state reactivity of transition metal cations: The "difficult" case of iron ion interacting with water, ammonia, and methane. Journal of Physical Chemistry A 2004, 108, 1069-1081.
    Ref ID: CHIODO2004 

  265. Chun, Y.; Yi, Y.; Li, YR.; Liu, YH.; The relaxation of alpha-Al2O3 (0001) surface impacts on its electronic states. Chinese Journal of Chemical Physics 2004, 17, 537-542.
    Ref ID: CHUN2004 

  266. Dashjav, E.; Kreiner, G.; Schnelle, W.; Wagner, F.R.; Kniep, R.; Carbometalates: Complex anions (2)(infinity)[MoC4/26-] in the crystal structure of Pr-2(III)[(MoC2)-C-II]. Zeitschrift fuer Anorganische und Allgemeine Chemie 2004, 630, 689-696.
    Ref ID: DASHJAV2004 

  267. Erdmann, M.; Gross, EKU.; Engel, V.; Time-dependent electron localization functions for coupled nuclear-electronic motion. Journal of Chemical Physics 2004, 121, 9666-9670.
    Ref ID: ERDMANN2004 

  268. Fuster, F.; Dezarnaud-Dandine, C.; Chevreau, H.; Sevin, A.; A theoretical study of the bonding in NO, (NO)(2), (NO)(2)(-) and (NO)(2)(2-) using a topological analysis of the electron localization function. Physical Chemistry Chemical Physics 2004, 6, 3228-3234.
    Ref ID: FUSTER2004 

  269. Fourre, I.; Berges, J.; Structural and topological characterization of the three- electron bond: The SO radicals. Journal of Physical Chemistry A 2004, 108, 898-906.
    Ref ID: FOURRE2004 

  270. Gerber, R.B.; Formation of novel rare-gas molecules in low-temperature matrices. Annual Review of Physical Chemistry 2004, 55, 55-78.
    Ref ID: GERBER2004 

  271. Gibbs, G.V.; Cox, D.F.; Ross, N.L.; A modeling of the structure and favorable H-docking sites and defects for the high-pressure silica polymorph stishovite. Physics and Chemistry of Minerals 2004, 31, 232-239.
    Ref ID: GIBBS2004 

  272. Gillespie, R.J.; Noury, S.; Pilme, J.; Silvi, B.; An electron localization function study of the geometry of d(0) molecules of the period 4 metals Ca to Mn. Inorganic Chemistry 2004, 43, 3248-3256.
    Ref ID: GILLESPIE2004 

  273. Gu, J.D.; Wang, J.; Leszczynski, J.; Hydrogen bonding in 5-bromouracil-adenine-5-bromouracil-adenine (T(+)AT(+)A) tetrads. Journal of Physical Chemistry B 2004, 108, 9277-9286.
    Ref ID: GU2004 

  274. Jayatilaka, D.; Grimwood, D.; Electron localization functions obtained from X-ray constrained Hartree-Fock wavefunctions for molecular crystals of ammonia, urea and alloxan. Acta Crystallographica A, 2004, 60, 111-119.
    Ref ID: JAYATILAKA2004 

  275. Karpov, A.; Nuss, J.; Wedig, U.; Jansen, M.; Covalently bonded (1)(infinity)[Pt](-) chains in BaPt: Extension of the Zintl-Klemm concept to anionic transition metals? Journal of the American Chemical Society 2004, 126, 14123-14128.
    Ref ID: KARPOV2004 

  276. Karpov, A.; Wedig, U.; Jansen, M.; Pt-dumbbells in Ba3Pt2: Interplay of geometric and relativistic effects on Pt-Pt bonding. Zeitschrift fur Naturforschung Section B-A Journal of Chemical Sciences 2004, 59, 1387-1394.
    Ref ID: KARPOV2004A 

  277. Kirichenko, TA.; Banerjee, SK.; Hwang, GS.; Interaction of neutral vacancies and interstitials with the Si(001) surface. Physical Review B 2004, 70, 045321.
    Ref ID: KIRICHENKO2004 

  278. Kohout, M.; A Measure of Electron Localizability. International Journal of Quantum Chemistry 2004, 97, 651-658.
    Ref ID: KOHOUT2004 

  279. Kohout, M.; Pernal, K.; Wagner, FR.; Grin, Y.; Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs. Theoretical Chemistry Accounts 2004, 112, 453-459.
    Ref ID: KOHOUT2004A 

  280. Lehmann, J.F.; Schrobilgen, G.J.; Christe, K.O.; Kornath, A.; Suontamo, R.J.; X-ray crystal structures of [XF6][Sb2F11] (X = Cl, Br, I); Cl-35,Cl-37, Br-79,Br-81, and I-127 NMR studies and electronic structure calculations of the XF6+ cations. Inorganic Chemistry 2004, 43, 6905-6921.
    Ref ID: LEHMANN2004 

  281. Leithe-Jasper, A.; Schnelle, W.; Rosner, H.; Baenitz, M.; Rabis, A.; Gippius, A.A.; Morozova, E.N.; Borrmann, H.; Burkhardt, U.; Ramlau, R.; Schwarz, U.; Mydosh, J.A.; Grin, Y.; Ksenofontov, V.; Reiman, S.; Weak itinerant ferromagnetism and electronic and crystal structures of alkali-metal iron antimonides: NaFe4Sb12 and KFe4Sb12. Physical Review B 2004, 70, 214418.
    Ref ID: LEITHE-JASPER2004 

  282. Lepetit, C.; Peyrou, V.; Chauvin, R.; Ring carbo-mers of "aromatic" heterocycles. Physical Chemistry and Chemical Physics 2004, 6, 303-309.
    Ref ID: LEPETIT2004 

  283. Loncke, P.G.; Peslherbe, G.H.; Mechanisms of intramolecular rearrangements of cyclic siloxycarbenes. Journal of Physical Chemistry A 2004, 108, 4694-4706.
    Ref ID: LONCKE2004 

  284. Lyssenko, K.A.; Antipin, M.Y.; Gurskii, M.E.; Bubnov, Y.N.; Karionova, A.L.; Boese, R.; Characterization of the B...(pi-system) interaction via topology of the experimental charge density distribution in the crystal of 3-chloro-7 alpha-phenyl-3-borabicyclo[3.3.1]nonane. Chemical Physics Letters 2004, 384, 40-44.
    Ref ID: LYSSENKO2004 

  285. Mercier, H.P.A.; Moran, M.D.; Schrobilgen, G.J.; Suontamo, R.J.; Energetics of hydride and electron pair attachment to EX3 (0/+) (E = B, C, Al, Si and X = F, Cl, Br, I) and the study of bonding trends among EX3(0/+), EX3 (2-/-), and EX3H-/0 by use of ELF and NBO analyses. Journal of Fluorine Chemistry 2004, 125, 1563-1578.
    Ref ID: MERCIER2004 

  286. Michaud, J.M.; Cooke, S.A.; Gerry, M.C.L.; Rotational spectra, structures, hyperfine constants, and the nature of the bonding of KrCuF and KrCuCl. Inorganic Chemistry, 2004, 43, 3871-3881.
    Ref ID: MICHAUD2004 

  287. Michelini, M.D.C.; Russo, N.; Sicilia, E.; Density functional study of ammonia activation by late first-row transition metal cations. Inorganic Chemistry 2004, 43, 4944-4952.
    Ref ID: MICHELINI2004 

  288. Michelini, M.D.C.; Russo, N.; Alikhani, M.E.; Silvi, B.; Energetic and topological analysis of the reaction of Mo and Mo(2) with NH3, C2H2, and C(2)H(4) molecules. Journal of Computational Chemistry 2004, 25, 1647-1655.
    Ref ID: MICHELINI2004A 

  289. Niewa, R.; Zherebtsov, D.A.; Schnelle, W.; Wagner, F.R.; Metal-metal bonding in ScTaN2. A new compound in the system ScN-TaN. Inorganic Chemistry 2004, 43, 6188-6194.
    Ref ID: NIEWA2004 

  290. Novozhilova, I.V.; Volkov, A.V.; Coppens, P.; On the nature of the lowest triplet excited state of the [Rh-2(1,3-diisocyanopropane)(4)](2+) ion. Inorganic Chemistry 2004, 43, 2299-2307.
    Ref ID: NOVOZHILOVA2004 

  291. Ormeci, A.; Rosner, H.; Electronic structure and bonding in antimony and its high pressure phases. Zeitschrift fuer Kristallographie 2004, 219, 370-375.
    Ref ID: ORMECI2004 

  292. Pacios, L.F.; Topological descriptors of the electron density and the electron localization function in hydrogen bond dimers at short intermonomer distances. Journal of Physical Chemistry 2004, 108, 1177-1188.
    Ref ID: PACIOS2004 

  293. Pavel, I.; Strohfeldt, K.; Strohmann, C.; Kiefer, W.; 3-Silaoxetane and 3-silathietane: structure and reactivity studies on the basis of spectroscopic data and theoretical calculations. Inorganica Chimica Acta 2004, 357, 1920-1930.
    Ref ID: PAVEL2004 

  294. Polo, V.; Andres, J.; Castillo, R.; Berski, S.; Silvi, B.; Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory. Chemistry-A European Journal 2004, 10, 5165-5172.
    Ref ID: POLO2004 

  295. Qi, Y.; Hector, L.G.; Adhesion and adhesive transfer at aluminum/diamond interfaces: A first-principles study. Physical Review B 2004, 69, 235401.
    Ref ID: QI2004 

  296. Ravindran, P.; Vajeeston, P.; Fjellvag, H.; Kjekshus, A.; Chemical-bonding and high-pressure studies on hydrogen-storage materials. Computational Meterials Science 2004, 30,349-357.
    Ref ID: RAVINDRAN2004 

  297. Roggan, S.; Schnakenburg, G.; Limberg, C.; Sandhofner, S.; Pritzkow, H.; Ziemer, B.; "Bent bonds" between bismuth and carbon atoms as a result of C-H activation in Mo-Bi complexes. Chemistry-A European Journal 2004, 11, 225-234.
    Ref ID: ROGGAN2004 

  298. Sambrano, JR.; Gracia, L.; Andres, J.; Berski, S.; Beltran, A.; A theoretical study on the gas phase reactions of the anions NbO3-, NbO5-, and NbO2(0H)(2)(-) with H2O and O-2. Journal of Physical Chemistry 2004, 108, 10850-10860.
    Ref ID: SAMBRANO2004 

  299. Sanchez-Gonzalez, A.; Martinez-Garcia, H.; Melchor, S.; Dobado, J.A.; Chemical bonding to N, P, and as in ylides and their boron analogues. Journal of Physical Chemistry A 2004, 108, 9188-9195.
    Ref ID: SANCHEZ-GONZALEZ2004 

  300. Santos, J.C.; Tiznado, W.; Contreras, R.; Fuentealba, P.; Sigma-pi separation of the electron localization function and aromaticity. Journal of Physical Chemistry 2004, 120, 1670-1673.
    Ref ID: SANTOS2004 

  301. Savin, A.; Phase transition in iodine: a chemical picture. Journal of Physics and Chemistry of Solids. 2004, 65, 2025-2029.
    Ref ID: SAVIN2004 

  302. Scemama, A.; Chaquin, P.; Caffarel, M.; Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data. Journal of Chemical Physics 2004, 121, 1725-1735.
    Ref ID: SCEMAMA2004 

  303. Schwarz, U.; Schmidt, M.; Gumeniuk, R.; Schnelle, W.; Hanfland, M.; Klementiev, K.; Grin, Yu.; Chemical bonding and pressure-induced change of the electron configuration of ytterbium in beta-YbAgGa2. Zeitschrift fuer Anorganische und Allgemeine Chemie 2004, 630, 122-126.
    Ref ID: SCHWARZ2004 

  304. Sharma, S.; Dewhurst, J.K.; Ambrosch-Draxl, C.; Lithiation of InSb and Cu2Sb: A theoretical investigation. Physical Review B 2004, 70, 104110.
    Ref ID: SHARMA2004 

  305. Shein, I.R.; Shein, K.I.; Ivanovskii, A.L.; Band structure of new intermetallide ZnCNi3 in comparison with a superconductor MgCNi3. METALLOFIZIKA I NOVEISHIE TEKHNOLOGII 2004, 26, 1193-1205.
    Ref ID: SHEIN2004 

  306. Soler, P.; Fuster, F.; Chevreau, H.; Fast topological analysis of 2D and 3D grids of data: Application to the atoms in molecule (AIM) and the electron localization function (ELF). Journal of Computational Chemistry 2004, 25, 1920-1925.
    Ref ID: SOLER2004 

  307. Somer, M.; Yarasik, A.; Akselrud, L.; Leoni, S.; Rosner, H.; Schnelle, W.; Kniep, R.; Ae[Be2N2]: Nitridoberyllates of the heavier alkaline-earth metals. Angewandte Chemie-International Edition 2004, 43, 1088-1092.
    Ref ID: SOMER2004 

  308. Soo, H.S.; Figueroa, J.S.; Cummins, C.C.; A homoleptic molybdenum(IV) enolate complex: Synthesis, molecular and electronic structure, and NCN group transfer to form a terminal cyanoimide of molybdenum(VI). Journal of the American Chemical Socienty 2004, 126, 11370-11376.
    Ref ID: SOO2004 

  309. Sorgel, T.; Jansen, M.; Structure refinement, physical properties and electronic structure of new electrochemically copper intercalated group Vb ditellurides CuxMTe2 (M = V, Nb, Ta). Solid State Sciences 2004, 6, 1259-1267.
    Ref ID: SORGEL2004 

  310. Vajeeston, P.; Ravindran, P.; Vidya, R.; Fjellvag, H.; Kjekshus, A.; Design of potential hydrogen-storage materials using first-principle density-functional calculations. Crystal Growth & Design 2004, 4, 471-477.
    Ref ID: VAJEESTON2004 

  311. Vidya, R.; Ravindran, P.; Vajeeston, P.; Fjellvag, H.; Kjekshus, A.; Spin, charge, and orbital orderings in oxides with dual-valent transition metal ions. Ceramics International 2004, 30, 1993-1998.
    Ref ID: VIDYA2004 

  312. Weitzer, F.; Prots, Y.; Schnelle, W.; Hiebl, K.; Grin, Y.; The novel silicide Eu3Si4: structure, chemical bonding, magnetic behavior and electrical resistivity. Journal of Solid State Chemistry 2004, 177, 2115-2121.
    Ref ID: WEITZER2004 

  313. 2005
  314. Andres, J.; Berski, S.; Feliz, M.; Llusar, R.; Sensato, F.; Silvi, B.;The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function. Comptes Rendus Chimie 2005, 8, 1400-1412.
    REF ID: ANDRES2005

  315. Ayers, P.W.; Electron localization functions and local measures of the covariance. JOURNAL OF CHEMICAL SCIENCES 2005, 117, 441-454.
    REF ID: AYERS2005

  316. Alekseeva, A.M.; Abakumov, A.M.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Hadermann, J.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.; Mg1-xRhB - a new boridometallide with 2D polyanion. Zeitschrift fur Anorganische und Allgemeine Chemie 2005, 631, 1047-1054.
    Ref ID: ALEKSEEVA2005 

  317. Alikhani, M.E.; Fuster, F.; Silvi, B.; What can tell the topological analysis of ELF on hydrogen bonding? Structural Chemistry 2005, 16, 203-210.
    REF ID: ALIKHANI2005

  318. Atanasov, M.; Daul, C.; Theoretical studies on the electronic properties and the chemical bonding of transition metal complexes using DFT and ligand field theory. Chimia 2005, 59, 504-510.
    REF ID: ATANASOV2005

  319. Atanasov, M.; Daul, C.A.; Fowe, E.P.; Chemical bonding in molecules and complexes containing d-elements based on DFT. Monatshefte für Chemie 2005, 136, 925-963
    REF ID: ATANASOV2005A

  320. Becker, D.; Beck, H.P.; A high pressure study on NH4Pb2Br5 type compounds part II: Electronic structure and changes under high pressure. Zeitschrift fur Anorganische und Allgemeine Chemie 2005, 631, 141-147.
    Ref ID: BECKER2005 

  321. Boily, J.F.; Seward, T.M.; Palladium(II) chloride complexation: Spectrophotometric investigation in aqueous solutions from 5 to 125 degrees C and theoretical insight into Pd-Cl and Pd-OH2 interactions Geochimica et Cosmochimica Acta 2005, 69, 3773-3789.
    REF ID: BOILY2005

  322. Boily, J.F.; Seward, T.M.; Dissociation of fumaric acid: Spectrophotometric investigation in aqueous solutions from 10 to 90 degrees C and theoretical considerations. JOURNAL OF SOLUTION CHEMISTRY 2005, 34, 1167-1190.
    REF ID: BOILY2005A.

  323. Boldyrev, A.I.; Wang, L.S.; All-metal aromaticity and antiaromaticity CHEMICAL REVIEWS 2005, 105, 3716-3757.
    REF ID: BOLDYREV2005

  324. Bostrom, M.; Rosner, H.; Prots, Y.; Burkhardt, U.; Grin, Y.; The Co2Al9 structure type revisited. Zeitschrift fur Anorganische und Allgemeine Chemie 2005, 631, 534-541.
    Ref ID: BOSTROM2005 

  325. Burnus, T.; Marques, M.A.L.; Gross, E.K.U.; Time-dependent electron localization function. Physical Review A 2005, 71, 010501.
    Ref ID: BURNUS2005 

  326. Carrasco, J.; Lopez, N.; Illas, F.; On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models. Journal of Chemical Physics 2005, 122.
    REF ID: CARRASCO2005

  327. Cardenas, C.; Chamorro, E.; Notario, R.; Nature of bonding in the cyclization reactions of (2-ethynylphenyl)triazene and 2-ethynylstyrene. Journal of Physical Chemistry A 2005, 109, 4352-4358.
    Ref ID: CARDENAS2005 

  328. Chamorro, E.; Duque, M.; Cardenas, C.; Santos, C.; Tiznado, W.; Fuentealba, P.; Condensation of the highest occupied molecular orbital within the electron localization function domains. JOURNAL OF CHEMICAL SCIENCES 2005, 117, 419-424.
    REF ID: CHAMORRO2005

  329. Chen, Z.F.; Wannere, C.S.; Corminboeuf, C.; Puchta, R.; Schleyer, P.V.; Nucleus-independent chemical shifts (NICS) as an aromaticity criterion CHEMICAL REVIEWS 2005, 105, 3842-3888.
    REF ID: CHEN2005

  330. Chesnut, D.B.; Structure and bonding in some S-methylsulfonium halides. Heteroatom Chemistry 2005, 16, 263-270.
    Ref ID: CHESNUT2005 

  331. Chesnut, D.B.; Crumbliss, A.L.; An ELF and AIM study of NO2 and N2O4. Chemical Physics 2005, 315, 53-58.
    REF ID: CHESNUT2005A

  332. Chesnut, D.B.; A topographical study of bonding in the PP and SiP hydrides. Chemical Physics 2005, 315, 59-64.
    REF ID: CHESNUT2005B

  333. Chun, Y.; Li, Y.R.; Yan, Q.L.; Liu, Y.H.; Effects of atomic defects of alpha-Al2O3(0001) on ZnO adsorption. Acta Physica Sinica 2005, 54, 2364-2368.
    Ref ID: CHUN2005 

  334. Coppens, P.; Novozhilova, I.V.; DFT calculations of light-induced excited states and comparison with time-resolved crystallographic results.International Journal of Quantum Chemistry 2005, 101, 611-623.
    Ref ID: COPPENS2005 

  335. Coppens, P.; Charge densities come of age. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2005, 44, 6810-6811.
    REF ID: COPPENS2005A

  336. Dubois, F.; Schreyer, M.; Fassler, T.F.; NaSn2: A novel binary zintl phase with 2D polyanions of Realgar-type units [Sn-8](4-). Inorganic Chemistry 2005, 44, 477-479.
    Ref ID: DUBOIS2004 

  337. Filippetti, A.; Fiorentini, V.; Coexistence of ionic and metallic bonding in noble-metal oxides Physical Review B 2005, 72.
    REF ID: FILIPPETTI2005

  338. Fressigne, C.; Lautrette, A.; Maddaluno, J; A DFT theoretical study of the condensation of aggregates of sp(2) organolithium compounds on formaldehyde. Journal of Organic Chemistry 2005, 70, 7816-7828.
    REF ID: FRESSIGNE2005

  339. Gallegos, A.; Carbo-Dorca, R.; Lodier, F.; Cances, E.; Savin, A.; Maximal probability domains in linear molecules. Journal of Computational Chemistry 2005, 26, 455-460.
    Ref ID: GALLEGOS2005 

  340. Gatti, C.; Chemical bonding in crystals: new directions. Zeitschrift für Kristallographie 2005, 220, 399-457.
    REF ID: GATTI2005

  341. Gibbs, G.V.; Cox, D.F.; Ross, N.L.; Crawford, T.D.; Burt, J.B.; Rosso, K.M.; A mapping of the electron localization function for earth materials. Physics and Chemistry of Minerals 2005, 32, 208-221.
    REF ID: GIBBS2005

  342. Gibbs, G.V.; Cox, D.F.; Ross, N.L.; Crawford, T.D.; Downs, R.T.; Burt, J.B.; Comparison of the electron localization function and deformation electron density maps for selected earth materials. JOURNAL OF PHYSICAL CHEMISTRY A 2005, 109, 10022-10027.
    REF ID: GIBBS2005A

  343. Glukhov, I.V.; Lyssenko, K.A.; Korlyukov, A.A.; Antipin, M.Y.; Nature of weak inter- and intramolecular contacts in crystals 2. Character of electron delocalization and the nature of X-H...H-X (X =3D C, B) contacts in the crystal of 1-phenyl-o-carborane. Russian Chemical Bulletin 2005, 54, 547-559.
    REF ID: GLUKHOV2005

  344. Gomez, B.; Likhanova, N.V.; Aguilar, M.A.D.; Olivares, O.; Hallen, J.M.; Martinez-Magadan, J.A.; Theoretical study of a new group of corrosion inhibitors. Journal of Physical Chemistry A 2005, 109, 8950-8957.
    REF ID: GOMEZ2005

  345. Hernandez-Trujillo, J.; Garcia-Cruz, I.; Martinez-Magadan, J.M.; Topological analysis of the electron density and of the electron localization function of pyrene and its radicals. Chemical Physics 2005, 308, 181-192.
    Ref ID: HERNANDEZ-TRUJILLO2005 

  346. Hou, X.-J.; Quan, P.; Hoeltzl, T.; Veszpremi, T.; Nguyen, M.; Theoretical Study of the Low-Lying Triplet States of Aniline. Journal of Physical Chemistry A 2005, 109, 10396-10402.
    REF ID: HOU2005

  347. Joubert, L.; Adamo, C.; Static and dynamic descriptions of bond breaking/formation: A complementary view? SO JOURNAL OF CHEMICAL PHYSICS 2005, 123.
    REF ID: JOUBERT2005

  348. Kaupp, M.; Patrakov, A.; Reviakine, R.; Malkina, O.L.; Understanding the conformational dependence of spin-spin coupling constants: Through-bond and through-space J(P-31, P-31) coupling in tetraphosphane-1,4-diides [M(L)(x)](2)[P4R4]. Chemistry-A European Journal 2005, 11, 2773-2782.
    Ref ID: KAUPP2005 

  349. Kraus F.;Korber N.; The chemical bond in polyphosphides: Crystal structures, the electron localization function, and a new view of aromaticity inP(4)(2-) and P-5(-). Chemistry - a European Journal 2005, 11, 5945-5959.
    REF ID: KRAUS2005

  350. Kraus, F.I.; Hanauer, T.; Korber, N.; Chemical bond in the cyclic anions P-6(4-) and As-6(4-): Synthesis, crystal structure, and electron localization function of {Rb[18]crown-6)}(2)- Rb2As6.6NH(3). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2005, 44, 7200-7204.
    REF ID: KRAUS2005

  351. Kohout, M.; Pernal, K.; Wagner, F.R.; Grin, Yu.; Electron localizability indicator for correlated wavefunctions. II. Antiparallel-spin pairs. Theoretical Chemistry Accounts 2005, 113, 287-293.
    Ref ID: KOHOUT2005 

  352. Lavanant, H.; Fressigne, C.; Simonnet-Jegat, C.; Dessapt, R.; Mallard, A.; Secheresse, F.; Sellier, N.; Mass spectral and theoretical characterisation of non-symmetric Mo(V) dithiolene complexes. Interantional Journal of Mass Spectrometry 2005, 243, 205-214.
    Ref ID: LAVANANT2005 

  353. Leoni, S.; Niewa, R.; Akselrud, L.; Prots, Y.; Schnelle, W.; Goksu, T.; Cetinkol, M.; Somer, M.; Kniep, R.; Novel barium beryllates Ba[Be2N2] and Ba-3[Be5O8]: Syntheses, crystal structures and bonding properties. Zeitschrift für Anorganische und Allgemeine Chemie 2005, 631, 1818-1824.
    REF ID: LEONI2005

  354. Lyssenko, K.A.; Odinets, I.L.; Kazakov, P.V.; Pasechnik, M.P.; Antipin, M.Y.; Nature of weak inter- and intramolecular interactions in crystals 3. Intermolecular P=3DO...C=3DO contact in crystals of phenyl methylisopropoxyphosphorylformate. Russian Chemical Bulletin 2005, 54, 560-565.
    REF ID: LYSSENKO2005

  355. Menendez-Proupin, E.; Gutierrez, G.; Electronic properties of bulk gamma-Al2O3. Physical Review B 2005, 72.
    REF ID: MENDEZ-PROUPIN2005

  356. Mercier, H.P.A.; Moran, M.D.; Sanders, J.C.P.; Schrobilgen, G.J.; Suontamo, R.J.; Synthesis, structural characterization, and computational study of the strong oxidant salt [XeOTeF5][Sb(OTeF5)(6)]center dot SO2CIF. Inorganic Chemistry 2005, 44, 49-60.
    Ref ID: MERCIER2005 

  357. Murashov, V.V.; Reconstruction of pristine and hydrolyzed quartz surfaces. Journal of Physical Chemistry B 2005, 109, 4144-4151.
    Ref ID: MURASHOV2005 

  358. Muscenti, T.M.; Gibbs, G.V.; Cox, D.F.; A simple chemical view of relaxations at stoichiometric (110) surfaces of rutile-structure type oxides: A first-principles study of stishovite, SiO2. SURFACE SCIENCE 2005, 594, 70-82.
    REF ID: MUSCENTI2005

  359. Nalewajski, R.F.; Koster, A.M.; Escalante, S.; Electron localization function as information measure JOURNAL OF PHYSICAL CHEMISTRY A 2005, 109, 10038-10043.
    REF ID: NALEWAJSKI2005

  360. Nguyen, H.M.T.; Holtzl, T.; Gopakumar, G.; Veszpremi, T.; Peeters, J.; Nguyen, M.T.;Energetics and chemical bonding of the 1,3,5-tridehydrobenzene triradical and its protonated form. Chemical Physics 2005, 316, 125-140.
    REF ID: NGUYEN2005

  361. Niewa, R.; Kirchner, M.; Zhang, H.; Schnelle, W.; Grin, Y.; Metallic barrelane: crystal structure, physical properties and bonding analysis of La16Al13. Zeitschrift fur Kristallographie 2005, 220, 115-121.
    Ref ID: NIEWA2005 

  362. Ooi, N.; Rairkar, A.; Lindsley, L.; Adams, J.B.; Electronic structure and bonding in hexagonal boron nitride. JOURNAL OF PHYSICS-CONDENSED MATTER 2005, 18, 97-115.
    REF ID: OOI2005

  363. Ottinger, F.; Nesper, R.; Synthesis and crystal structure of the nitridosilicates Ca-5[Si2N6] and Ca-7[NbSi2N9]. Zeitschrift für Anorganische und Allgemeine Chemie 2005, 631, 1597-1602.
    REF ID: OTTINGER2005

  364. Panek, J.J.; Jezierska, A.; Vracko, M.; Kohonen network study of aromatic compounds based on electronic and nonelectronic structure descriptors. Journal of Chemical Information and Modelling 2005, 45, 264-272.
    Ref ID: PANEK2005 

  365. Panek, J.J.; Jezierska, A.; Mierzwicki, K.; Latajka, Z.; Koll, A.; Molecular modeling study of leflunomide and its active metabolite analogues. Journal of Chemical Information and Modelling 2005, 45, 39-48.
    Ref ID: PANEK2005A 

  366. Pacios, L.F.; Change with the intermolecular distance of electron properties of hydrogen bond dimers at equilibrium and non-equilibrium geometries. Structural Chemistry 2005, 16, 223-241.
    REF ID: PACIOS2005

  367. Pacios, L.F.; Galvez, O.; Gomez, P.C.; Variation of geometries and electron properties along proton transfer in strong hydrogen-bond complexes. Journal of Chemical Physics 2005, 122.
    REF ID: PACIOS2005A

  368. Pignedoli, C.A.; Curioni, A.; Andreoni, W.; Disproving a silicon analog of an alkyne with the aid of topological analyses of the electronic structure and ab initio molecular dynamics calculations. ChemPhysChem 2005, 6, 1795-1799.
    REF ID: PIGNEDOLI2005

  369. Pilme, J.; Silvi, B.; Alikhani, M.E.; Comparative study of the bonding in the first series of transition metal 1 : 1 complexes M-L (M = Sc, ..., Cu; L = CO, N-2, C2H2, CN-, NH3, H2O, and F-). JOURNAL OF PHYSICAL CHEMISTRY A 2005, 109, 10028-10037.
    REF ID: PILME2005

  370. Pirani, A.M.; Mercier, H.P.A.; Suontamo, R.J.; Schrobilgen, G.J.; Santry, D.P.; Borrmann, H.; Syntheses; Se-77, (TI)-T-203, and (TI)-T-205 NMR; and theoretical studies of the TI2Se6,6- TI3Se65-, and TI3Se75- anions and the X-ray crystal structures of [2,2,2-crypt-Na](4)[TI4Se8]center dot en and[2,2,2-crypt-Na](2)[TI2Se4](infinity)(1)center dot en INORGANIC CHEMISTRY 2005, 44, 8770-8785.
    REF ID: PIRANI2005

  371. Poater, J.; Duran, M.; Sola, M.; Silvi, B.; Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches CHEMICAL REVIEWS 2005, 105, 3911-3947.
    REF ID: POATER2005

  372. Polo, V.; Andres, J.; A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the cope rearrangement of 1,5-hexadiene and its cyano derivatives. Journal of Computational Chemistry 2005, 26, 1427-1437.
    REF ID: POLO2005

  373. Polo, V.; Domingo, L.R.; Andres, J.; Toward an understanding of the catalytic role of hydrogen-bond donor solvents in the hetero-Diels-Alder reaction between acetone and butadiene derivative JOURNAL OF PHYSICAL CHEMISTRY A 2005, 109, 10438-10444.
    REF ID: POLO2005A

  374. Ponec, R.; Chaves, J.; Electron pairing and chemical bonds. Electron fluctuation and pair localization in ELF domains. Journal of Computational Chemistry 2005, 26, 1205-1213.
    REF ID: PONEC2005

  375. Putz, M.V.; Markovian approach of the electron localization functions. International Journal of Quantum Chemistry 2005, 105, 1-11.
    REF ID: PUTZ2005

  376. Qi, Y.; Hector, L.G.; Ooi, N.; Adams, J.B.; A first principles study of adhesion and adhesive transfer at Al(111)/graphite(0001). Surface Science 2005, 581, 155-168.
    Ref ID: QI2005 

  377. Richter, K.W.; Prots, Y.; Grin, Y.; Crystal structure, chemical bonding, and phase relations of the novel compound Co4Al7+Si-x(2-x) (0.27 <=3D x <=3D 1.05). Inorganic Chemistry 2005, 44, 4576-4585.
    REF ID: RICHTER2005

  378. Santos, J.C.; Andres, J.; Aizman, A.; Fuentealba, P.; Polo, V.; A theoretical study on the reaction mechanism for the Bergman cyclization from the perspective of the electron localization function and catastrophe theory. Journal of Physical Chemistry A 2005, 109, 3687-3693.
    Ref ID: SANTOS2005 

  379. Santos, J.C.; Polo, V.; Andres, J.; An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity. Chemical Physics Letters 2005, 406, 393-397.
    Ref ID: SANTOS2005A 

  380. Santos, J.C.; Andres, J.; Aizman, A.; Fuentealba, P.; An aromaticity scale based on the topological analysis of the electron localization function including sigma and pi contributions. Journal of Chemical Theory and Computation 2005, 1, 83-86.
    REF ID: SANTOS2005B

  381. Savin, A.; The electron localization function (ELF) and its relatives: interpretations and difficulties. Journal of Molecular Structure - Theochem 2005, 727, 127-131.
    REF ID: SAVIN2005

  382. Savin, A.; On the significance of ELF basins. JOURNAL OF CHEMICAL SCIENCES 2005, 117, 473-475.
    REF ID: SAVIN2005

  383. Shaik, S.; Danovich, D.; Silvi, B.; Lauvergnat, D.L.; Hiberty, P.C.; Charge-shift bonding - A class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach CHEMISTRY-A EUROPEAN JOURNAL 2005, 11, 6358-6371.
    REF ID: SHAIK2005

  384. Silvi, B.; Fourre, I.; Alikhani, M.E.; The topological analysis of the electron localization function. A key for a position space representation of chemical bonds. Monatshefte für Chemie 2005, 136, 855-879.
    REF ID: SILVI2005

  385. Stubbs, J.M.; Marx, D.; Aspects of glycosidic bond formation in aqueous solution: Chemical bonding and the role of water. Chemistry-A European Journal 2005, 11, 2651-2659.
    Ref ID: STUBBS2005 

  386. Tiznado, W.; Chamorro, E.; Contreras, R.; Fuentealba, P.; Comparison among four different ways to condense the Fukui function. Journal of Physical Chemistry A 2005, 109, 3220-3224.
    Ref ID: TIZNADO2005 

  387. Tiznado, W.; Ona, O.B.; Bazterra, V.E.; Caputo, M.C.; Facelli, J.C.; Ferraro, M.B.; Fuentealba, P.; Theoretical study of the adsorption of H on Si-n clusters, (n=3-10). JOURNAL OF CHEMICAL PHYSICS 2005, 123
    REF ID: TIZNADO2005A

  388. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvag, H.; Comment on 'Structural stability and electronic structure for Li3AlH6' - Reply. Physical Review B 2005, 71.
    REF ID: VAJEESTON2005

  389. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvag, H.; Theoretical modeling of hydrogen storage materials: Prediction of structure, chemical bond character, and high-pressure behavior JOURNAL OF ALLOYS AND COMPOUNDS 2005, 404, 377-383.
    REF ID: VAJEESTON2005A

  390. Vajeeston, P. ; Ravindran, P.; Vidya, R.; Kjekshus, A.; Fjellvag, H.; Site preference of hydrogen in metal, alloy, and intermetallic frameworks. EUROPHYSICS LETTERS 2005, 72, 569-575.
    REF ID: VAJEESTON2005B

  391. Vidal, I.; Melchor, S.; Dobado, J.A.; On the nature of metal-carbon bonding: AIM and ELF analyses of MCHn (n=3D1-3) compounds containing early transition metals. Journal of Physical Chemistry A 2005, 109, 7500-7508.
    REF ID: VIDAL2005

  392. Wiberg, K.B.; Wang, Y.; de Oliveira, A.E.; Perera, S.A.; Vaccaro, P.H.; Comparison of CIS- and EOM-CCSD-calculated adiabatic excited-state structures. Changes in charge density on going to adiabatic excited states. Journal of Physical Chemistry A 2005, 109, 466-477.
    Ref ID: MERCIER2005 

  393. 2006
  394. Alekseeva, A.M.; Abakumov, A.M.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Chizhov, P.S.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.; Mg8Rh4B - A new type of boron stabilized Ti2Ni structure JOURNAL OF SOLID STATE CHEMISTRY 2006, 179, 2751-2760.
    REF ID:ALEKSEEVA2006

  395. Alikhani, M.E.; Shaik S.; A topological study of the ferromagnetic "no-pair bonding" in maximum-spin lithium clusters: Li-n+1(n)(n=2-6) THEORETICAL CHEMISTRY ACCOUNTS 2006, 116, 390-397.
    REF ID:ALIKHANI2006

  396. Althoff, A.; Eisner, D.; Jutzi, P.; Lenze, N.; Neumann, B.; Schoeller, W.W.; Stammler, H.G.; The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry CHEMISTRY-A EUROPEAN JOURNAL 2006, 12, 5471-5480.
    REF ID: ALTHOFF2006

  397. Barnard, A.S.; Erdin, S.; Lin, Y.; Zapol, P.; Halley, J.W.; Modeling the structure and electronic properties of TiO2 nanoparticles PHYSICAL REVIEW B 2006, 73, Art. No. 205405.
    REF ID: BARNARD2006

  398. Berski, S.; Latajka, Z.; Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C2H center dot+ NH3) - The electron localization function study CHEMICAL PHYSICS LETTERS 2006, 426, 273-279.
    REF ID: BERSKI2006

  399. Bil, A.; Latajka, Z.; The hydroperoxy radical as a hydrogen bond acceptor. HOO-HCl complexes - Ab initio study JOURNAL OF COMPUTATIONAL CHEMISTRY 2006, 27, 287-295.
    REF ID: BIL2006

  400. Bostrom, M.; Prots, Y.; Grin, Y.; Preparation, crystal structure and chemical bonding analysis of the new binary compounds Rh4Ga21 and Rh3Ga16 JOURNAL OF SOLID STATE CHEMISTRY 2006, 179, 2472-2478.
    REF ID: BOSTROM2006

  401. Budnyk, S.; Weitzer, F.; Kubata, C.; Prots, Y.; Akselrud, L.G.; Schnelle, W.; Hiebl, K.; Nesper, R.; Wagner, F.R.; Grin, Y.; Barrelane-like germanium clusters in Eu3Ge5: Crystal structure, chemical bonding and physical properties JOURNAL OF SOLID STATE CHEMISTRY 2006, 179, 2329-2338.
    REF ID: BUDNYK2006

  402. Burt, J.B.; Gibbs, G.V.; Cox, D.F.; Ross, N.L.; ELF isosurface maps for the Al2SiO5 polymorphs PHYSICS AND CHEMISTRY OF MINERALS 2006, 33, 138-144.
    REF ID: BURT2006

  403. Chesnut, D.B.; A topological study of bonding in the Al2H2 and Al2H4 hydrides CHEMICAL PHYSICS 2006, 321, 269-276.
    REF ID: CHESNUT2006

  404. Chizhov, P.S.; Khasanova, N.R.; Baitinger, M.; Schnelle, W.; Prots, Y.; Burkhardt, U.; Antipov, E.V.; Grin, Y.; Ce-4(P1-xSix)(3-z): A first example for the stabilization of the anti-Th3P4 type structure by substitution in the non-metal substructure INORGANIC CHEMISTRY 2006, 45, 7210-7216.
    REF ID: CHIZHOV2006

  405. Demchyna, R.; Leoni, S.; Rosner, H.; Schwarz, U.; High-pressure crystal chemistry of binary intermetallic compounds ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2006, 221, 420-434.
    REF ID: DEMCHYNA2006

  406. Deng, S.Q.; Kohler, J.; Simon, A.; Unusual lone pairs in tellurium and their relevance for superconductivity ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2006, 45, 599-602.
    REF ID: DENG2006

  407. Domingo, L.R.; Picher, M.T.; Arroyo, P.; Towards an understanding of the polar Diels-Alder reactions of nitrosoalkenes with enamines: A theoretical study EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2006, 2570-2580.
    REF ID: DOMINGO2006

  408. Florez, E.; Mondragon, F.; Truong, T.N.; Fuentealba, P.; Transition-metal atom adsorption on an F-s defect site of MgO (100) and the interaction with a hydrogen atom PHYSICAL REVIEW B 2006, 73, Art No. 115423.
    REF ID: FLOREZ2006

  409. Gieck, C.; Schreyer, M.; Fassler, T.F.; Raif, F.; Claus, P.; Crystal structure and properties of MgCo4Ge6 EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2006, 3482-3488.
    REF ID: GIECK2006

  410. Gopakumar, G.; Lievens, P.; Nguyen, M.T.; Interaction of diatomic germanium with lithium atoms: Electronic structure and stability JOURNAL OF CHEMICAL PHYSICS 2006, 124, Art. No. 214312.
    REF ID:GOPAKUMAR2006

  411. Gourlaouen, C.; Gerard, H.; Parisel, O.; Exploring the hydration of Pb-2+: Ab initio studies and first-principles molecular dynamics CHEMISTRY-A EUROPEAN JOURNAL 2006, 12, 5024-5032.
    REF ID: GOURLAOUEN2006

  412. Gourlaouen, C.; Piquemal, J.P.; Parisel, O.; [Pb(H2O)](2+) and [Pb(OH)](+): Four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis JOURNAL OF CHEMICAL PHYSICS 2006, 124, Art. No. 174311.
    REF ID: GOURLAOUEN2006A

  413. Grin, Y.; Wagner, F.R.; Armbruster, M.; Kohout, M.; Leithe-Jasper, A.; Schwarz, U.; Wedig, U.; von Schnering, H.G.; CuAl2 revisited: Composition, crystal structure, chemical bonding, compressibility and Raman spectroscopy JOURNAL OF SOLID STATE CHEMISTRY 2006, 179, 1707-1719.
    REF ID: GRIN2006

  414. Gutierrez-Oliva, S.; Joubert, L.; Adamo, C.; Bulat, F.A.; Zagal, J.H.; Toro-Labbe, A.; Bridging the gap between the topological and orbital description of hydrogen bonding: The case of the formic acid dimer and its sulfur derivatives JOURNAL OF PHYSICAL CHEMISTRY 2006, 110, 5102-5107.
    REF ID: GUTIERREZ-OLIVA2006

  415. Haarmann, F.; Gruner, D.; Bezugly, V.; Rosner, H.; Grin, Y.; Chemical bonding and solid state NMR of alkali metal monostannides MSn (M = Li, Na, K, Rb, Cs) ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 2006, 632, 1423-1431.
    REF ID: HAARMANN2006

  416. Hlukhyy, V.; Eck, S.; Fassler, T.F.; Localized and delocalized chemical bonding in the compounds CaNiGe2, SrNiGe2, and SrNiSn2 INORGANIC CHEMISTRY 2006, 45, 7408-7416.
    REF ID: HLUKHYY2006

  417. Ivanov, I.; Chen, B.; Raugei, S.; Klein, M.L.; Relative pK(a) values from first-principles molecular dynamics: The case of histidine deprotonation JOURNAL OF PHYSICAL CHEMISTRY B 2006, 110, 6365-6371.
    REF ID: IVANOV2006

  418. Jayasekharan, T.; Ghanty, T.K.; Structure and stability of xenon insertion compounds of hypohalous acids, HXeOX [X=F, Cl, and Br]: An ab initio investigation JOURNAL OF CHEMICAL PHYSICS 2006, 124, Art. No. 164309.
    REF ID: JAYASEKHARAN2006

  419. Jimenez-Halla, J.O.C.; Matito, E.; Robles, J.; Sola, M.; Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds JOURNAL OF ORGANOMETALLIC CHEMISTRY 2006, 691, 4359-4366.
    REF ID: JIMENEZ-HALLA2006

  420. Joubert, L.; Pavone, M.; Barone, V.; Adamo, C.; Comparative static and dynamic study of a prototype S(N)2 reaction JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2006, 2, 1220-1227.
    REF ID: JOUBERT2006

  421. Kovacs, A.; Varga, Z.; Halogen acceptors in hydrogen bonding COORDINATION CHEMISTRY REVIEWS 2006, 250, 710-727.
    REF ID: KOVACS2006

  422. Kraus, F.; Hanauer, T.; Korber, N.; Nature of the chemical bond in polypnictides: The lone pair aromatic anions P-4(2-) and As-4(2-) INORGANIC CHEMISTRY 2006, 45, 1117-1123.
    REF ID: KRAUS2006

  423. Kraus, F.; auf der Gunne, J.S.; DiSalle, B.F.; Korber, N.; No aromaticity of P-6(4-) observed via solid state P-31-NMR spectroscopy. CHEMICAL COMMUNICATIONS 2006, 218-219.
    REF ID: KRAUS2006A

  424. Lundell, J.; Berski, S.; Lignell, A.; Latajka, Z.; Quantum chemical study of the hydrogen-bonded HXeOH-H2O complex JOURNAL OF MOLECULAR STRUCTURE 2006, 790, 31-39.
    REF ID: LUNDELL2006

  425. Matar, S.F.; Betranhandy, E.; Nakhl, M.; Zakhour-Nakhl, M.; Ouaini, N.; Structural geomimetism: A conceptual framework for devising new materials from first principles PROGRESS IN SOLID STATE CHEMISTRY 2006, 34, 21-66.
    REF ID: MATAR2006

  426. Matito, E.; Silvi, B.; Duran, M.; Sola, M.; Electron localization function at the correlated level JOURNAL OF CHEMICAL PHYSICS 2006, 125, Art. No. 024301.
    REF ID: MATITO2006

  427. Matito, E.; Salvador, P.; Duran, M.; Sola, M.; Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes JOURNAL OF PHYSICAL CHEMISTRY A 2006, 110, 5108-5113.
    REF ID: MATITO2006A

  428. Matito, E.; Poater, J.; Bickelhaupt, F.M.; Sola, M.; Bonding in methylalkalimetals (CH3M)(n) (M = Li, Na, K; n=1, 4). Agreement and divergences between AIM and ELF analyses JOURNAL OF PHYSICAL CHEMISTRY B 2006, 110, 7189-7198.
    REF ID: MATITO2006B

  429. Matito, E.; Poater, J.; Duran, M.; Sola, M.; Electron fluctuation in pericyclic and pseudopericyclic reactions CHEMPHYSCHEM 2006, 7, 111-113.
    REF ID: MATITO2006C

  430. Novozhilova, I.V.; Coppens, P.; Lee, J.; Richter-Addo, G.B.; Bagley, K.A.; Experimental and density functional theoretical investigations of linkage isomerism in six-coordinate {FeNO}(6) iron porphyrins with axial nitrosyl and nitro ligands JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2006, 128, 2093-2104.
    REF ID: NOVOZHILOVA2006

  431. Nuss, J.; Wedig, U.; Jansen, M.; Geometric variations and electron localizations in intermetallics: PbFCl type compounds ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2006, 221, 554-562.
    REF ID: NUSS2006

  432. Ooi, N.; Hector, L.G.; Adams, J.B.; Stanzione, D.; First principles study of the aluminum-cubic boron nitride interface JOURNAL OF ADHESION 2006, 82, 779-803.
    REF ID: OOI2006

  433. Ooi, N.; Rairkar, A.; Lindsley, L.; Adams, J.B.; Electronic structure and bonding in hexagonal boron nitride JOURNAL OF PHYSICS-CONDENSED MATTER 2006, 18, 97-115.
    REF ID: OOI2006A

  434. Ormeci, A.; Rosner, H.; Wagner, F.R.; Kohout, M.; Grin, Y.; Electron localization function in full-potential representation for crystalline materials JOURNAL OF PHYSICAL CHEMISTRY A 2006, 110, 1100-1105.
    REF ID: ORMECI2006

  435. Pacios, L.F.; Computational study of the process of hydrogen bond breaking: The case of the formamide-formic acid complex JOURNAL OF COMPUTATIONAL CHEMISTRY 2006, 27, 1641-1649.
    REF ID: PACIOS2006

  436. Philpott, M.R.; Kawazoe, Y.; The electronic structure of the dizincocene core CHEMICAL PHYSICS 2006, 327, 283-290.
    REF ID: PHILPOTT2006

  437. Pilme, J.; Robinson, E.A.; Gillespie, R.J.; A topological study of the geometry of AF(6)E molecules: Weak and inactive lone pairs INORGANIC CHEMISTRY 2006, 45, 6198-6204.
    REF ID: PILME2006

  438. Piquemal, J.P.; Pilme, J.; Comments on the nature of the bonding in oxygenated dinuclear copper enzyme models JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2006, 764, 77-86.
    REF ID: PIQUEMAL2006

  439. Pointner, B.E.; Suontamo, R.J.; Schrobilgen, G.J.; Syntheses and X-ray crystal structures of alpha- and beta-[XeO2F][SbF6], [XeO2F][AsF6], [FO2XeFXeO2F][AsF6], and [XeF5][SbF6]center dot XeOF4 and computational studies of the XeO2F+ and FO2XeFXeO2F+ cations and related species INORGANIC CHEMISTRY 2006, 45, 1517-1534.
    REF ID: POINTNER2006

  440. Polo, V.; Domingo, L.R.; Andres, J.; Better understanding of the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical study based on the electron localization function JOURNAL OF ORGANIC CHEMISTRY 2006, 71, 754-762.
    REF ID: POLO2006

  441. Quitmann, C.C.; Bezugly, V.; Wagner, F.R.; Muller-Buschbaum, K.; Condensation of rare earth pyrazolates: The dimeric, trimeric and polymeric units [Gd-2(Pz)(6)(PzH)4], [Nd-3(Pz)(9)(PzH)(2)] and (1)(infinity)[EU(Pz)(2)(PzH)(2)] ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 2006, 632, 1173-1186.
    REF ID: QUITMANN2006

  442. Ravindran, P.; Vajeeston, P.; Vidya, R.; Fjellvag, H.; Kjekshus, A.; Modeling of hydrogen storage materials by density-functional calculations JOURNAL OF POWER SOURCES 2006, 159, 88-99.
    REF ID: RAVINDRAN2006

  443. Rehaman, A.; Datta, A.; Mallajosyula, S.S.; Pati, S.K.; Quantifying aromaticity at the molecular and supramolecular limits: Comparing homonuclear, heteronuclear, and H-bonded systems JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2006, 2, 30-36.
    REF ID: REHAMAN2006

  444. Sharan, S.; Pal, S.; Kanhere, D.G.; Goursot, A.; A quantitative and a qualitative study of the resonance assisted double proton transfer in formic acid dimer INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY 2006, 45, 202-212.
    REF ID: SHARAN2006

  445. Sidorkin, V.E.; Belogolova, E.F.; Pestunovich, V.A.; Molecular design of neutral intramolecular complexes bearing two silicon atoms anchored by a carbonyl oxygen atom: N,N '-bis(silylmethyl)propylene ureas CHEMISTRY-A EUROPEAN JOURNAL 2006, 12, 2021-2031.
    REF ID: SIDORKIN2006

  446. Sorgel, T.; Nuss, J.; Wedig, U.; Kremer, R.K.; Jansen, M.; A new low temperature modification of TaTe2 - Comparison to the room temperature and the hypothetical 1T-TaTe2 modification MATERIALS RESEARCH BULLETIN 2006, 41, 987-1000.
    REF ID: SORGEL2006

  447. Vajeeston P, Ravindran P, Hauback BC, Fjellvag, H.; Kjekshus, A.; Furuseth, S.; Hanfland, M.; Structural stability and pressure-induced phase transitions in MgH2 PHYSICAL REVIEW B 2006, 73, Art. No. 224102.
    REF ID: VAJEESTON2006

  448. Vidya, R.; Ravindran, P.; Kjekshus, A.; Fjellvag, H.; Density-functional calculations of the crystal structures and properties of CsCr3O8 and ACr(3)O(8) (A=In,Tl,Cu,Ag,Au) PHYSICAL REVIEW B 2006, 73, Art. No. 184101.
    REF ID: VIDYA2006

  449. Worle, M.; Nesper, R.; Chatterji, T.K.; LiBx (0.82 < x <= 1.0) - an incommensurate composite structure below 150 K ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 2006, 632, 1737-1742.
    REF ID: WORLE2006

  450. Wosylus, A.; Prots, Y.; Burkhardt, U.; Schnelle, W.; Schwarz, U.; Grin, Y.; Breaking the Zintl rule: High-pressure synthesis of binary EuSi6 and its ternary derivative EuSi6-xGax (0 <= x <= 0.6) SOLID STATE SCIENCES 2006, 8, 773-781.
    REF ID: WOSYLUS2006

  451. Xie, Q.X.; Nesper, R.; Structural and electronic characterization of EU2LiSi3, Eu2LiGe3 and EuxSr2-xLiGe3 mixed crystals ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 2006, 632, 1743-1751.
    REF ID: XIE2006

  452. Yang, C.; Yi, Y.; Li, Y.R.; Ab initio temperature-dependent simulation of ZnO adsorbed on the alpha-Al2O3(0001) surface SURFACE REVIEW AND LETTERS 2006, 13, 27-33.
    REF ID: YANG2006

  453. Zhou, M.X.; Yang, C.; Deng, X.Y.; Yu, W.F.; Li, J.S.; Theoretical studies on the Si(001)-SiO2 interface structure CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 2006, 25, 647-652.
    REF ID: ZHOUMX2006

  454. Zou, C.H.; Lepetit, C.; Coppel, Y.; Chauvin, R.; Ring carbo-mers: From questionable homoaromaticity to bench aromaticity PURE AND APPLIED CHEMISTRY 2006, 78, 791-811.
    REF ID: ZOUCH2006

  455. Zubarev, D.Y.; Alexandrova, A.N.; Boldyrev, A.I.; Cui, L.F.; Li, X.; Wang, L.S.; On the structure and chemical bonding of Si-6(2-) and Si-6(2-) in NaSi6- upon Na+ coordination JOURNAL OF CHEMICAL PHYSICS 2006, 124, Art. No. 124305.
    REF ID: ZUBAREV2006

  456. 2007
  457. Nguyen, M.T., Theoretical and General Aspectes of Anilines. in "The Chemistry of Anilines", ed. Z. Rappoport, Wiley 2007, UK, Volume I, Chapter 2, 92 pages.

last update: 14.11.2006