All Stories

  1. An electron density source-function study of DNA base pairs in their neutral and ionized ground states†

    Article • Journal of Computational Chemistry, April 2018, Wiley

    Dr Carlo Gatti

  2. Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, July 2017, International Union of Crystallography

    Dr Carlo Gatti

  3. Source Function applied to experimental densities reveals subtle electron-delocalization effects and appraises their transferability properties in crystals

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, April 2016, International Union of Crystallography

    Dr Carlo Gatti

  4. Understanding the Reorientational Dynamics of Solid-State MBH 4 (M = Li–Cs)

    Article • The Journal of Physical Chemistry C, June 2015, American Chemical Society (ACS)

    Dr Carlo Gatti

  5. Scientists discuss about the application of topological methods to chemistry

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Prof. Piero Macchi, Professor Vladimir G Tsirelson, Professor Paul Popelier, Dr Carlo Gatti, Professor Ramon Carbó-Dorca, Professor Ángel Martín Pendás, Michel Caffarel, Prof. Dr. Miquel Solà

  6. Energetics of non-covalent interactions from electron and energy density distributions

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Dr Carlo Gatti

  7. Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Dr Carlo Gatti

  8. Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivatives

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Carlo Gatti, Dr Christine Frayret

  9. Insights on spin polarization through the spin density source function

    Article • Chemical Science, January 2015, Royal Society of Chemistry

    Dr Carlo Gatti

  10. Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study

    Article • Crystal Growth & Design, November 2014, American Chemical Society (ACS)

    Dr Carlo Gatti

  11. Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations

    Article • Advances in Science and Technology, October 2014, Trans Tech Publications

    Dr Carlo Gatti, Dr Christine Frayret

  12. Single N–C Bond Becomes Shorter than a Formally Double N═C Bond in a Thiazete-1,1-dioxide Crystal: An Experimental and Theoretical Study of Strong Crystal Field Effects

    Article • Crystal Growth & Design, September 2014, American Chemical Society (ACS)

    Dr Carlo Gatti

  13. Comparative study of X-ray charge-density data on CoSb3

    Article • Acta Crystallographica Section A Foundations of Crystallography, October 2013, International Union of Crystallography

    Dr Jacob Overgaard, Dr Carlo Gatti

  14. NCImilano: an electron-density-based code for the study of noncovalent interactions

    Article • Journal of Applied Crystallography, September 2013, International Union of Crystallography

    Dr Carlo Gatti

  15. Challenging chemical concepts through charge density of molecules and crystals

    Article • Physica Scripta, March 2013, Institute of Physics Publishing

    Dr Carlo Gatti

  16. A Theoretical Study on the Rotational Motion and Interactions in the Disordered Phase of MBH 4 (M = Li, Na, K, Rb, Cs)

    Article • The Journal of Physical Chemistry C, February 2013, American Chemical Society (ACS)

    Dr Carlo Gatti

  17. Experimental and theoretical studies of tetramethoxy-p-benzoquinone: infrared spectra, structural and lithium insertion properties

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Dr Christine Frayret, Dr Carlo Gatti

  18. The low/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study

    Article • CrystEngComm, January 2013, Royal Society of Chemistry

    Dr Christine Frayret, Dr Carlo Gatti

  19. Strongly Correlated Intermetallics: $$\mathbf FeSb _\mathbf{2}$$ F eSb 2

    Article • January 2013, Springer Science + Business Media

    Dr Carlo Gatti

  20. Experimental and Theoretical Charge Densities of a Zinc-Containing Coordination Polymer, Zn(HCOO)2(H2O)2

    Article • Inorganic Chemistry, December 2012, American Chemical Society (ACS)

    Dr Jacob Overgaard, Dr Carlo Gatti, Dr. Mads Ry Vogel Jørgensen

  21. Stability of xenon oxides at high pressures

    Article • Nature Chemistry, November 2012, Springer Science + Business Media

    Dr Carlo Gatti

  22. Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities

    Article • Chemistry - A European Journal, October 2012, Wiley

    Dr Carlo Gatti

  23. Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities

    Article • Computational and Theoretical Chemistry, October 2012, Elsevier

    Dr Carlo Gatti

  24. Energetics and Bonding in Aluminosilicate Rings with Alkali Metal and Alkaline-Earth Metal Charge-Compensating Cations

    Article • The Journal of Physical Chemistry A, August 2012, American Chemical Society (ACS)

    Dr Carlo Gatti

  25. Testing the Concept of Hypervalency: Charge Density Analysis of K2SO4

    Article • Inorganic Chemistry, July 2012, American Chemical Society (ACS)

    Dr Jacob Overgaard, Dr Carlo Gatti, Dr. Mads Ry Vogel Jørgensen

  26. The most up to date guide to the charge density analysis

    Article • January 2012, Springer Science + Business Media

    Prof. Piero Macchi, Dr Carlo Gatti

  27. Revealing Electron Delocalization through the Source Function

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Dr Carlo Gatti

  28. Electronic structure and bonding interactions in FeS2and FeP2

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2011, International Union of Crystallography

    Dr Carlo Gatti

  29. Charge density of a Zn containing coordination polymer

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2011, International Union of Crystallography

    Dr Carlo Gatti, Dr. Mads Ry Vogel Jørgensen

  30. A Guided Tour Through Modern Charge Density Analysis

    Article • January 2011, Springer Science + Business Media

    Prof. Piero Macchi, Dr Carlo Gatti

  31. Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment

    Article • January 2011, Springer Science + Business Media

    Dr Carlo Gatti

  32. The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experimental Electron Densities

    Article • December 2010, Springer Science + Business Media

    Dr Carlo Gatti

  33. Relativistic Effects on Metal−Metal Bonding: Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal−Metal Bonding in Re 2 Cl 8 2−

    Article • Journal of Chemical Theory and Computation, October 2010, American Chemical Society (ACS)

    Dr Carlo Gatti

  34. Modeling environmental effects on charge density distributions in polar organometallics: Validation of embedded cluster models for the methyl lithium crystal

    Article • Journal of Computational Chemistry, August 2010, Wiley

    Dr Carlo Gatti

  35. Evolutionary Crystal Structure Prediction and Novel High-Pressure Phases

    Article • January 2010, Springer Science + Business Media

    Dr Carlo Gatti

  36. Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding?

    Article • Inorganic Chemistry, December 2009, American Chemical Society (ACS)

    Dr Carlo Gatti

  37. Using the Source Function descriptor to dampen the multipole model bias in charge density studies from X-ray structure factors refinements

    Article • Chemical Physics Letters, July 2009, Elsevier

    Dr Carlo Gatti

  38. Ionic high-pressure form of elemental boron

    Article • Nature, July 2009, Springer Science + Business Media

    Dr Carlo Gatti, Dr. Vladimir L. Solozhenko

  39. ChemInform Abstract: Ionic High-Pressure Form of Elemental Boron.

    Article • ChemInform, May 2009, Wiley

    Dr Carlo Gatti

  40. Nature of the Bonding in Metal-Silane σ-Complexes

    Article • Inorganic Chemistry, February 2009, American Chemical Society (ACS)

    Dr Carlo Gatti

  41. Ionic high-pressure form of elemental boron

    Article • Nature, January 2009, Springer Science + Business Media

    Dr Carlo Gatti, Dr. Vladimir L. Solozhenko

  42. Calcium filled skutterudites Ca x Co 4 Sb 12 : effect of the computational approach on the ab-initio modeled electronic transport properties

    Article • Journal of Physics Conference Series, June 2008, Institute of Physics Publishing

    Dr Carlo Gatti

  43. Bond Paths as Privileged Exchange Channels

    Article • Chemistry - A European Journal, November 2007, Wiley

    Dr Carlo Gatti, Professor Ángel Martín Pendás

  44. Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science

    Article • Theoretical Chemistry Accounts, January 2007, Springer Science + Business Media

    Dr Carlo Gatti

  45. Source function description of metal–metal bonding in d-block organometallic compounds

    Article • Faraday Discussions, January 2007, Royal Society of Chemistry

    Dr Carlo Gatti

  46. A Chemical Approach to the First-Principles Modeling of Novel Thermoelectric Materials

    Article • December 2005, Taylor & Francis

    Dr Carlo Gatti

  47. Beyond ∇2ρb: chemical bond analysis using the local form of the source function

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2005, International Union of Crystallography

    Dr Carlo Gatti

  48. Ab-initiomodeling of electronic transport properties: a structural informer

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2005, International Union of Crystallography

    Dr Carlo Gatti

  49. Nanostructured Co1−xNix(Sb1−yTey)3 skutterudites: Theoretical modeling, synthesis and thermoelectric properties

    Article • Journal of Applied Physics, January 2005, American Institute of Physics

    Prof Muhammet S Toprak, Dr Carlo Gatti

  50. Chemical bonding in crystals: new directions

    Article • Zeitschrift für Kristallographie - Crystalline Materials, January 2005, De Gruyter

    Dr Carlo Gatti

  51. The Impact of Nanostructuring on the Thermal Conductivity of Thermoelectric CoSb3

    Article • Advanced Functional Materials, December 2004, Wiley

    Dr Carlo Gatti

  52. Accuracy of topological analysis of gridded electron densities

    Article • Journal of Physics and Chemistry of Solids, December 2004, Elsevier

    Dr Carlo Gatti

  53. The impact of the actual geometrical structure of a thermoelectric material on its electronic transport properties: The case of doped skutterudite systems

    Article • The Journal of Chemical Physics, November 2004, American Institute of Physics

    Dr Carlo Gatti

  54. Structural study of Fe doped and Ni substituted thermoelectric skutterudites by combined synchrotron and neutron powder diffraction andab initiotheory

    Article • Journal of Applied Physics, September 2004, American Institute of Physics

    Dr Carlo Gatti

  55. The local form of the source function as a fingerprint of strong and weak intra- and intermolecular interactions

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2004, International Union of Crystallography

    Dr Carlo Gatti

  56. Interstitial Zn Atoms Do the Trick in Thermoelectric Zinc Antimonide, Zn4Sb3: A Combined Maximum Entropy Method X‐ray Electron Density and Ab Initio Electronic Structure Study

    Article • Chemistry - A European Journal, August 2004, Wiley

    G. Jeffrey Snyder, Dr Carlo Gatti, Prof G Jeffrey Snyder

  57. Guest—Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A: Sr, Ba)

    Article • ChemInform, December 2003, Wiley

    Dr Carlo Gatti

  58. Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba)

    Article • Chemistry - A European Journal, September 2003, Wiley

    Dr Carlo Gatti

  59. Chemical information from the source function

    Article • Journal of Computational Chemistry, February 2003, Wiley

    Dr Carlo Gatti

  60. The electron density in flavones I. Baicalein

    Article • New Journal of Chemistry, January 2003, Royal Society of Chemistry

    Dr Jacob Overgaard, Dr Carlo Gatti

  61. Nanostructured Co1−xNixSb3 skutterudites: Synthesis, thermoelectric properties, and theoretical modeling

    Article • Journal of Applied Physics, January 2003, American Institute of Physics

    Prof Muhammet S Toprak, Dr Carlo Gatti

  62. On the ionic Vs neutral nature of metal guests in the thermoelectric clathrate materials

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2002, International Union of Crystallography

    Dr Carlo Gatti

  63. Fundamental Properties and Nature of CH··O Interactions in Crystals on the Basis of Experimental and Theoretical Charge Densities. The Case of 3,4-Bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) Crystal

    Article • The Journal of Physical Chemistry A, March 2002, American Chemical Society (ACS)

    Dr Carlo Gatti

  64. The Unexpected and Large Enhancement of the Dipole Moment in the 3,4-Bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) Molecule upon Crystallization:  A New Role of the Intermolecular CH···O Interactions

    Article • Journal of the American Chemical Society, December 2001, American Chemical Society (ACS)

    Dr Carlo Gatti

  65. On the origin of topological differences between experimental and theoretical crystal charge densities

    Article • Acta Crystallographica Section A Foundations of Crystallography, July 2000, International Union of Crystallography

    Dr Carlo Gatti

  66. Steric and Electronic Effects in Methyl-Substituted 2,2‘-Bipyrroles and Poly(2,2‘-Bipyrrole)s:  Part II. Theoretical Investigation on Monomers

    Article • Chemistry of Materials, May 2000, American Chemical Society (ACS)

    Dr Carlo Gatti

  67. Shannon information entropies of molecules and functional groups in the self-consistent reaction field

    Article • The Journal of Chemical Physics, May 2000, American Institute of Physics

    Dr Carlo Gatti, Dr Robin P Sagar

  68. Steric and Electronic Effects in Methyl-Substituted 2,2‘-Bipyrroles and Poly(2,2‘-Bipyrrole)s:  Part I. Synthesis and Characterization of Monomers and Polymers

    Article • Chemistry of Materials, May 2000, American Chemical Society (ACS)

    Dr Carlo Gatti

  69. Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density

    Article • Acta Crystallographica Section A Foundations of Crystallography, May 2000, International Union of Crystallography

    Dr Carlo Gatti

  70. Direct Space Representation of the Metallic Bond

    Article • The Journal of Physical Chemistry A, February 2000, American Chemical Society (ACS)

    Dr Carlo Gatti

  71. Erratum: F center in sodium electrosodalite as a physical manifestation of a non-nuclear attractor in the electron density [Phys. Rev. B 59 , 12 359 (1999)]

    Article • January 2000, American Physical Society (APS)

    Dr Carlo Gatti

  72. Geometrical reconstructions and electronic relaxations of silicon surfaces. I. An electron density topological study of H-covered and clean Si(111)(1×1) surfaces

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Dr Carlo Gatti

  73. F center in sodium electrosodalite as a physical manifestation of a non-nuclear attractor in the electron density

    Article • May 1999, American Physical Society (APS)

    Dr Carlo Gatti

  74. Rate enhancement of 1,3-dipolar cycloaddition ofN-methylindole: the singular role of Grignard reagents

    Article • Journal of Physical Organic Chemistry, July 1998, Wiley

    Dr Carlo Gatti

  75. A Green's function for the density

    Article • Chemical Physics Letters, May 1998, Elsevier

    Dr Carlo Gatti

  76. Molecular similarity based on information entropies and distances

    Article • The Journal of Chemical Physics, April 1998, American Institute of Physics

    Dr Carlo Gatti, Dr Robin P Sagar

  77. The electric field gradient at the N nuclei and the topology of the charge distribution in the protonation of urea

    Article • The Journal of Chemical Physics, December 1994, American Institute of Physics

    Dr Carlo Gatti

  78. Are Bader electron populations atomic size dependent?

    Article • The Journal of Physical Chemistry, November 1993, American Chemical Society (ACS)

    Dr Carlo Gatti

  79. Ab initio predictions of optically allowed transitions in Na20. Nature of excitations and influence of geometry

    Article • Chemical Physics Letters, October 1993, Elsevier

    Dr Carlo Gatti

  80. Nitranions and their precursors: charge density rearrangements and nitrogen-15 NMR chemical shift changes

    Article • Journal of the American Chemical Society, October 1992, American Chemical Society (ACS)

    Dr Carlo Gatti

  81. Experimental vs. theoretical topological properties of charge density distributions. An application to the l-alanine molecule studied by X-ray diffraction at 23 K

    Article • Journal of Molecular Structure THEOCHEM, March 1992, Elsevier

    Dr Carlo Gatti

  82. Total electronic charge density of L-alanine from X-ray diffraction at 23 K

    Article • Chemical Physics Letters, November 1991, Elsevier

    Dr Carlo Gatti

  83. A Low-Temperature (23 K) Study of L-alanine: Topological Properties of Experimental and Theoretical Charge Distributions

    Article • January 1991, Springer Science + Business Media

    Dr Carlo Gatti

  84. A random phase approximation study of the absorption spectrum of Na8

    Article • Chemical Physics Letters, December 1990, Elsevier

    Dr Carlo Gatti

  85. Substituent effect on the planarization energy and the relative stability of Winstein and Möbius structures of the homotropylium cation

    Article • Journal of Molecular Structure THEOCHEM, June 1988, Elsevier

    Dr Carlo Gatti

  86. Thermal rearrangements of the homotropylium cation: An MO investigation of some relevant stationary points on the potential energy surface

    Article • Journal of Molecular Structure THEOCHEM, June 1988, Elsevier

    Dr Carlo Gatti

  87. Effect of electron correlation on the topological properties of molecular charge distributions

    Article • The Journal of Chemical Physics, March 1988, American Institute of Physics

    Dr Carlo Gatti

  88. Charge density topological study of bonding in lithium clusters

    Article • December 1987, Springer Science + Business Media

    Dr Carlo Gatti

  89. On the presence of non-nuclear attractors in the charge distributions of Li and Na clusters

    Article • Chemical Physics Letters, November 1987, Elsevier

    Dr Carlo Gatti

  90. Properties of atoms in molecules: Dipole moments and transferability of properties

    Article • The Journal of Chemical Physics, July 1987, American Institute of Physics

    Dr Carlo Gatti

  91. Cyclopropane ring closure in 11,11-disubstituted 1,6-methano [10] annulenes

    Article • Journal of Molecular Structure THEOCHEM, June 1986, Elsevier

    Dr Carlo Gatti

  92. Operational comparison of various thermodynamic treatments of organic substance adsorption at the electrode/solution interface

    Article • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, December 1985, Elsevier

    Dr Carlo Gatti

  93. Charge density topological approach to the dinorcaradiene .dblharw. [10]annulene equilibrium in some 11,11-disubstituted 1,6-methano[10]annulenes

    Article • Journal of the American Chemical Society, February 1985, American Chemical Society (ACS)

    Dr Carlo Gatti

  94. The ring closure reaction in 1,6-methano-[10]annulene

    Article • International Journal of Quantum Chemistry, March 1984, Wiley

    Dr Carlo Gatti, Dr Mario Barzaghi

  95. A theoretical investigation on the role of solvent in solvolytic reactions

    Article • January 1983, Springer Science + Business Media

    Dr Carlo Gatti

  96. Generalized self-consistent valence bond method for ground and excited potential energy surfaces

    Article • Molecular Physics, December 1980, Taylor & Francis

    Dr Carlo Gatti

  97. Pseudopotential calculations on hydrogen bonded systems : H2O, CH3OH and HCOOH dimers

    Article • Molecular Physics, December 1979, Taylor & Francis

    Dr Carlo Gatti

  98. Solid State Applications of QTAIM and the Source Function– Molecular Crystals, Surfaces, Host–Guest Systems and Molecular Complexes

    Article • Wiley

    Dr Carlo Gatti

  99. Interaction energy and density in the water dimer. A quantum theory of atoms in molecules: insight on the effect of basis set superposition error removal

    Article • Springer Science + Business Media

    Dr Carlo Gatti

  100. Thermoelectric properties of nano-grained CoSb/sub 3/ skutterudites doped with Ni and Te

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Dr Carlo Gatti

  101. Pitfalls in crystallographic analysis of doped skutterudite materials

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Dr Carlo Gatti

  102. Theoretical modeling of Te doped CoSb/sub 3/

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Dr Carlo Gatti

  103. Grain size dependence of transport properties of nano-engineered thermoelectric CoSb/sub 3/

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Dr Carlo Gatti

  104. Standardisation in thermoelectric transport properties measurements - the Cardiff NEDO laboratories and DLR Cologne program

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Dr Carlo Gatti

  105. Chemical alloying and characterization of nanocrystalline Co/sub 1-x/Ni/sub x/Sb/sub 3-y/Te/sub y/ skutterudites

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Dr Carlo Gatti

  106. Thermoelectric performance of large single crystal clathrate Ba/sub 8/Ga/sub 16/Ge/sub 30/

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Dr Carlo Gatti