All Stories

  1. How strong are the metallocene–metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Pratim Kumar Chattaraj, Dr Gabriel Merino

  2. The 9-homocubyl cation rearrangement revisited

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

    Dr Gabriel Merino

  3. Metastable behavior of noble gas inserted tin and lead fluorides

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

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  4. Planar pentacoordinate carbons in CBe54− derivatives

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

    Dr Gabriel Merino

  5. Aromaticity of metallabenzenes and related compounds

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

    Dr Gabriel Merino, Dr Israel Fernandez

  6. Stop rotating! One substitution halts the B19−motor

    Article • Chemical Communications, July 2014, Royal Society of Chemistry

    Dr Gabriel Merino, Dr William Tiznado

  7. Doped Aluminum Cluster Anions: Size Matters

    Article • The Journal of Physical Chemistry A, June 2014, American Chemical Society (ACS)

    Dr Gabriel Merino

  8. Carbo-Cages: A Computational Study

    Article • The Journal of Organic Chemistry, June 2014, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  9. Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters

    Article • ChemPhysChem, May 2014, Wiley

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  10. Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon‐Free Sandwiches

    Article • Chemistry - A European Journal, April 2014, Wiley

    Professor Marcel Swart, Dr Gabriel Merino, Prof. Dr. Miquel Solà

  11. Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study

    Article • Journal of Molecular Modeling, April 2014, Springer Science + Business Media

    Dr Gabriel Merino

  12. Potential Energy Surfaces of WC6 Clusters in Different Spin States

    Article • The Journal of Physical Chemistry A, February 2014, American Chemical Society (ACS)

    Dr Gabriel Merino

  13. B182−: a quasi-planar bowl member of the Wankel motor family

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj, Professor Thomas Heine

  14. In Quest of Strong Be–Ng Bonds among the Neutral Ng–Be Complexes

    Article • The Journal of Physical Chemistry A, November 2013, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  15. Attractive Xe–Li interaction in Li-decorated clusters

    Article • Computational and Theoretical Chemistry, October 2013, Elsevier

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  16. Bonding analysis of planar hypercoordinate atoms via the generalized BLW‐LOL

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Dr Gabriel Merino, Stephan Steinmann

  17. Re‐examination of the C6Li6 Structure: To Be, or not To Be Symmetric

    Article • Chemistry - A European Journal, July 2013, Wiley

    Dr Gabriel Merino

  18. Electronic structure of silicene on Ag(111): Strong hybridization effects

    Article • Physical Review B, July 2013, American Physical Society (APS)

    Dr Gabriel Merino

  19. Is Al2Cl6 Aromatic? Cautions in Superficial NICS Interpretation

    Article • The Journal of Physical Chemistry A, June 2013, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr William Tiznado

  20. Structure and Stability of (NG)nCN3Be3+ Clusters and Comparison with (NG)BeY0/+

    Article • ChemPhysChem, June 2013, Wiley

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  21. Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

    Article • The Journal of Chemical Physics, April 2013, American Institute of Physics

    Dr Gabriel Merino

  22. Nitrogen–Silicon Heterodoping of Carbon Nanotubes

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

    Dr Gabriel Merino

  23. Analysis of Aromaticity in Planar Metal Systems using the Linear Response Kernel.

    Article • The Journal of Physical Chemistry A, April 2013, American Chemical Society (ACS)

    Dr Gabriel Merino

  24. Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU

    Article • Inorganic Chemistry, March 2013, American Chemical Society (ACS)

    Dr Gabriel Merino

  25. C5Li7+ and O2Li5+ as Noble‐Gas‐Trapping Agents

    Article • Chemistry - A European Journal, January 2013, Wiley

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  26. Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7+ Clusters

    Article • Chemistry - A European Journal, January 2013, Wiley

    Dr Gabriel Merino, Dr William Tiznado

  27. Investigation of a copper(i) biquinoline complex for application in dye-sensitized solar cells

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

    Dr Gabriel Merino

  28. Do planar tetracoordinate tin complexes really exist?

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Dr Gabriel Merino

  29. And Yet It Rotates: The Starter for a Molecular Wankel Motor

    Article • Angewandte Chemie International Edition, September 2012, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  30. Heavy periodane

    Article • Journal of Molecular Modeling, August 2012, Springer Science + Business Media

    Dr Gabriel Merino, Dr Miguel A Mendez-Rojas

  31. The Nature of Chemical Bonds from PNOF5 Calculations

    Article • ChemPhysChem, May 2012, Wiley

    Dr Gabriel Merino

  32. What Is the Maximum Coordination Number in a Planar Structure?

    Article • Angewandte Chemie International Edition, March 2012, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  33. Plane and simple: planar tetracoordinate carbon centers in small molecules

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Gabriel Merino

  34. The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  35. Chemical bonding in supermolecular flowers

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Mikael Johansson, Dr Gabriel Merino

  36. D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Gabriel Merino

  37. CBe5E− (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Gabriel Merino, Professor Thomas Heine

  38. Structure and stability of the Si4Lin (n=1–7) binary clusters

    Article • Chemical Physics Letters, January 2012, Elsevier

    Dr Gabriel Merino, Dr William Tiznado

  39. Planar tetracoordinate carbon in CE42− (E=Al–Tl) clusters

    Article • Chemical Physics Letters, January 2012, Elsevier

    Dr Gabriel Merino, Dr Miguel A Mendez-Rojas

  40. The Induced Magnetic Field

    Article • Accounts of Chemical Research, August 2011, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  41. Planar Tetracoordinate Carbon versus Planar Tetracoordinate Boron: The Case of CB4 and Its Cation

    Article • Journal of the American Chemical Society, August 2011, American Chemical Society (ACS)

    Dr Gabriel Merino

  42. Aromaticity and hydrogen storage capability of planar and rings

    Article • Chemical Physics Letters, April 2011, Elsevier

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  43. Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Dr Gabriel Merino, Professor Thomas Heine

  44. Can an eight π-electron bare ring be planar?

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Gabriel Merino

  45. Stabilizing carbon-lithium stars

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Gabriel Merino, Dr William Tiznado

  46. Radon hydrides: structure and bonding

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Gabriel Merino, Professor Matthias Bickelhaupt

  47. New seven membered palladacycles: C–Br bond activation of 2-bromo-pyridine derivative by Pd(II)

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Dr Gabriel Merino, Professor Luis M De Leon Rodriguez

  48. Starlike Aluminum–Carbon Aromatic Species

    Article • Chemistry - A European Journal, December 2010, Wiley

    Dr Gabriel Merino

  49. Unusual Electrocyclic Rearrangements with Group 14 Element Compounds: Reversible Isomerization of a π-Aromatic Digermyl Complex with Carbon−Carbon and Germanium−Germanium Multiple Bond Cleavage

    Article • Journal of the American Chemical Society, December 2010, American Chemical Society (ACS)

    Dr Gabriel Merino

  50. Shorter Still: Compressing C−C Single Bonds

    Article • Organic Letters, November 2010, American Chemical Society (ACS)

    Dr Gabriel Merino

  51. Scalar and Spin−Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122− Spherenes (E = Ge, Sn, Pb)

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

    Dr Gabriel Merino, Dr William Tiznado

  52. Shorter Still: Compressing C−C Single Bonds

    Article • Organic Letters, August 2010, American Chemical Society (ACS)

    Dr Gabriel Merino

  53. Structure and stability of Si6Li6: Aromaticity vs polarizability

    Article • Chemical Physics Letters, August 2010, Elsevier

    Dr Gabriel Merino

  54. B19−: An Aromatic Wankel Motor

    Article • Angewandte Chemie International Edition, July 2010, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  55. Experimental Electron Density Study of Tetrakis-μ-(acetylsalicylate)dicopper(II): a Polymeric Structure with Cu···Cu Short Contacts

    Article • Inorganic Chemistry, June 2010, American Chemical Society (ACS)

    Dr Gabriel Merino

  56. What is the structure of Si3

    Article • Chemical Physics Letters, April 2010, Elsevier

    Dr Gabriel Merino

  57. Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF

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

    Dr Gabriel Merino, Prof. Dr. Miquel Solà

  58. Substituent Effects on 31P NMR Chemical Shifts and 1JP–Se of triarylselenophosphates

    Article • Phosphorus Sulfur and Silicon and the Related Elements, March 2010, Taylor & Francis

    Dr Gabriel Merino

  59. CAl4Be and CAl3Be2−: global minima with a planar pentacoordinate carbon atom

    Article • Chemical Communications, January 2010, Royal Society of Chemistry

    Dr Gabriel Merino, Professor Thomas Heine

  60. On the nature of the transition metal–main group metal bond: synthesis and theoretical calculations on iridium gallyl complexes

    Article • Dalton Transactions, January 2010, Royal Society of Chemistry

    Dr Gabriel Merino

  61. Bonding, aromaticity, and structure of trigonal dianion metal clusters

    Article • Journal of Computational Chemistry, November 2009, Wiley

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj

  62. OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy

  63. The tri–μ–hydrido–bis[(η5–C5Me5)aluminum(III)] theoretical study, the assets of sandwiched M2H3 (M of 13th group elements) stability

    Article • Journal of Molecular Modeling, August 2009, Springer Science + Business Media

    Dr Gabriel Merino

  64. Bonding of Xenon Hydrides

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Matthias Bickelhaupt

  65. The Smallest and One of the Brightest. Efficient Preparation and Optical Description of the Parent Borondipyrromethene System

    Article • The Journal of Organic Chemistry, July 2009, American Chemical Society (ACS)

    Dr Gabriel Merino

  66. Designing 3-D Molecular Stars

    Article • Journal of the American Chemical Society, June 2009, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr William Tiznado

  67. A Helicoid Ferrocene

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

    Dr Gabriel Merino, Professor Matthias Bickelhaupt, Dr Miguel A Mendez-Rojas

  68. Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He2@C20H20Case Study

    Article • Chemistry - A European Journal, February 2009, Wiley

    Dr Gabriel Merino

  69. Efficient evaluation of analytic Fukui functions

    Article • The Journal of Chemical Physics, December 2008, American Institute of Physics

    Dr Gabriel Merino

  70. The Implications of Symmetry of the External Potential on Bond Paths

    Article • Chemistry - A European Journal, November 2008, Wiley

    Dr Gabriel Merino

  71. An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces

    Article • Journal of Computational Chemistry, October 2008, Wiley

    Dr Gabriel Merino

  72. What governs nitrogen configuration in substituted aminophosphines?

    Article • Journal of Physical Organic Chemistry, August 2008, Wiley

    Dr Gabriel Merino

  73. Planar Tetracoordinate Carbons in Cyclic Semisaturated Hydrocarbons

    Article • The Journal of Organic Chemistry, July 2008, American Chemical Society (ACS)

    Dr Gabriel Merino

  74. Structure and Bonding of [E−Cp−E′]+ Complexes (E and E′ = B−Tl; Cp = Cyclopentadienyl)

    Article • Organometallics, February 2008, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr Israel Fernandez

  75. Pentadienyl Complexes of Alkali Metals: Structure and Bonding

    Article • Organometallics, February 2008, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  76. The Many Ways To Have a Quintuple Bond

    Article • Journal of the American Chemical Society, November 2007, American Chemical Society (ACS)

    Dr Gabriel Merino

  77. Boron Rings Enclosing Planar Hypercoordinate Group 14 Elements

    Article • Journal of the American Chemical Society, November 2007, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  78. Borazine: to be or not to be aromatic

    Article • Structural Chemistry, August 2007, Springer Science + Business Media

    Dr Gabriel Merino, Professor Thomas Heine

  79. Multimetallocenes. A Theoretical Study

    Article • Organometallics, August 2007, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr Israel Fernandez

  80. Structure and Electron Delocalization in Al42- and Al44-

    Article • Journal of Chemical Theory and Computation, March 2007, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  81. Recent advances in planar tetracoordinate carbon chemistry

    Article • Journal of Computational Chemistry, December 2006, Wiley

    Dr Gabriel Merino, Professor Thomas Heine, Dr Miguel A Mendez-Rojas

  82. σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules

    Article • Journal of Computational Chemistry, November 2006, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  83. Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions

    Article • Journal of Molecular Structure THEOCHEM, April 2006, Elsevier

    Dr Gabriel Merino, Professor Thomas Heine

  84. Donor−Acceptor Heteroleptic Open Sandwiches

    Article • Inorganic Chemistry, January 2006, American Chemical Society (ACS)

    Dr Gabriel Merino

  85. Description of Electron Delocalization via the Analysis of Molecular Fields

    Article • Chemical Reviews, September 2005, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  86. Planar Tetracoordinate Carbons in Cyclic Hydrocarbons

    Article • Organic Letters, March 2005, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine, Dr Miguel A Mendez-Rojas

  87. Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes

    Article • Small, February 2005, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  88. Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon

    Article • Journal of the American Chemical Society, November 2004, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine, Dr Miguel A Mendez-Rojas

  89. Planar Tetracoordinate Carbon in Extended Systems

    Article • Journal of the American Chemical Society, November 2004, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr Miguel A Mendez-Rojas

  90. The Induced Magnetic Field in Cyclic Molecules

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

    Dr Gabriel Merino, Professor Thomas Heine

  91. Theoretical Study of the Thermal Dissociation Mechanism of AH4(A = Si, Ge, Sn, Pb)

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Dr Gabriel Merino

  92. Study of the D⇄Sb (D = O, S) Transannular Interaction in Sb‐Monohalogenated Dibenzostibocines − An Experimental and Theoretical Study

    Article • European Journal of Inorganic Chemistry, September 2003, Wiley

    Dr Gabriel Merino

  93. (C5M2-n)n- (M = Li, Na, K, and n = 0, 1, 2). A New Family of Molecules Containing Planar Tetracoordinate Carbons

    Article • Journal of the American Chemical Society, April 2003, American Chemical Society (ACS)

    Dr Gabriel Merino, Dr Miguel A Mendez-Rojas

  94. Do Cooperative Proton−Hydride Interactions Explain the Gas−Solid Structural Difference of BH3NH3?

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

    Dr Gabriel Merino

  95. Weak Intramolecular Proton−Hydride and Proton−Fluoride Interactions:  Experimental (NMR, X-ray) and DFT Studies of the Bis(NBH3) and Bis(NBF3) Adducts of 1,3-Dimethyl-1,3-diazolidine

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

    Dr Gabriel Merino

  96. Syntheses and Characterization by NMR Spectroscopy and X-ray Diffraction of Complexes Derived from Metals of Groups 2 and 13 and the Ligand Bis(3,5-di-tert-butyl-1-hydroxy-2-phenyl)amine

    Article • European Journal of Inorganic Chemistry, June 1999, Wiley

    Dr Gabriel Merino

  97. Syntheses and Characterization by NMR Spectroscopy and X-ray Diffraction of Complexes Derived from Metals of Groups 2 and 13 and the Ligand Bis(3,5-di-tert-butyl-1-hydroxy-2-phenyl)amine

    Article • European Journal of Inorganic Chemistry, June 1999, Wiley

    Dr Gabriel Merino