All Stories

  1. Double aromaticity in the triplet ground state of Be2©Be6H6: A 4π Baird and 6σ Hückel electron system

    Article • The Journal of Chemical Physics, April 2025, American Institute of Physics

    Dr William Tiznado

  2. An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

    Article • International Journal of Quantum Chemistry, February 2018, Wiley

    Dr William Tiznado

  3. A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin(n = 12-20) clusters

    Article • Journal of Computational Chemistry, April 2017, Wiley

    Dr William Tiznado

  4. Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function

    Article • Journal of Computational Chemistry, January 2017, Wiley

    Dr William Tiznado

  5. Boron avoids cycloalkane-like structures in the LinBnH2n series

    Article • New Journal of Chemistry, January 2016, Royal Society of Chemistry

    Dr William Tiznado

  6. Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology

    Article • Theoretical Chemistry Accounts, February 2015, Springer Science + Business Media

    Dr William Tiznado

  7. Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives

    Article • ChemistryOpen, February 2015, Wiley

    Dr William Tiznado

  8. Li7(BH)5+: a new thermodynamically favored star-shaped molecule

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

    Dr William Tiznado

  9. Study of the Affinity between the Protein Kinase PKA and Peptide Substrates Derived from Kemptide Using Molecular Dynamics Simulations and MM/GBSA

    Article • PLOS One, October 2014, PLOS

    Dr William Tiznado

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

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

    Dr Gabriel Merino, Dr William Tiznado

  11. Insights into the Interactions between Maleimide Derivates and GSK3β Combining Molecular Docking and QSAR

    Article • PLOS One, July 2014, PLOS

    Dr William Tiznado

  12. Minimizing the Risk of Reporting False Aromaticity and Antiaromaticity in Inorganic Heterocycles Following Magnetic Criteria

    Article • Inorganic Chemistry, April 2014, American Chemical Society (ACS)

    Dr William Tiznado

  13. (E)-2-(Benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles as efficient Michael acceptors for cysteine: Real application in biological imaging

    Article • Sensors and Actuators B Chemical, March 2014, Elsevier

    Dr William Tiznado

  14. Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combinedab initioand density functional study

    Article • Journal of Computational Chemistry, February 2014, Wiley

    Dr William Tiznado

  15. Substituent effects on reactivity of 3-cinnamoylcoumarins with thiols of biological interest

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr William Tiznado

  16. Orbital Localization Criterion as a Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Si n (BH) 5-n 2- ( n = 0–5) Clusters

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

    Dr William Tiznado

  17. 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

  18. 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

  19. Theoretical design of stable small aluminium–magnesium binary clusters

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr William Tiznado

  20. Topological analysis of tetraphosphorus oxides (P4O6+n (n = 0–4))

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

    Dr William Tiznado

  21. Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices

    Article • Chemical Physics Letters, October 2012, Elsevier

    Dr William Tiznado

  22. An orbital localization criterion based on the topological analysis of the electron localization function

    Article • International Journal of Quantum Chemistry, September 2012, Wiley

    Dr William Tiznado

  23. ChemInform Abstract: 1,3-Dipolar Cycloaddition of Nitrile Imines with α,β-Unsaturated Lactones, Thiolactones and Lactams: Synthesis of Ring-Fused Pyrazoles.

    Article • ChemInform, September 2012, Wiley

    Dr William Tiznado

  24. Analysis of Why Boron Avoids sp2 Hybridization and Classical Structures in the BnHn+2 Series

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

    Dr William Tiznado

  25. Erratum to Supplementary material of ‘Structure and stability of the Si4Lin (n=1–7) binary clusters’ [Chem. Phys. Lett. 522 (2012) 67]

    Article • Chemical Physics Letters, June 2012, Elsevier

    Dr William Tiznado

  26. 1,3-Dipolar cycloaddition of nitrile imines with α,β-unsaturated lactones, thiolactones and lactams: synthesis of ring-fused pyrazoles

    Article • Tetrahedron, April 2012, Elsevier

    Dr William Tiznado

  27. Models of the pharmacophoric pattern and affinity trend of methyl 2-(aminomethyl)-1-phenylcyclopropane-1-carboxylate derivatives as σ1ligands

    Article • Molecular Simulation, March 2012, Taylor & Francis

    Dr William Tiznado

  28. Theoretical study of the Si5−n(BH)n2− and Na(Si5−n(BH)n)− (n = 0–5) systems

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

    Dr William Tiznado

  29. Structure and stability of the Si4Li (n= 1–7) binary clusters

    Article • Chemical Physics Letters, January 2012, Elsevier

    Dr Gabriel Merino, Dr William Tiznado

  30. Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions

    Article • Journal of Chemical Theory and Computation, December 2011, American Chemical Society (ACS)

    Dr William Tiznado

  31. An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach

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

    Dr William Tiznado, Prof. Dr. Miquel Solà

  32. Binding Studies and Quantitative Structure-Activity Relationship of 3-Amino-1H-Indazoles as Inhibitors of GSK3β

    Article • Chemical Biology & Drug Design, August 2011, Wiley

    Dr William Tiznado

  33. 1,3-Dipolar Cycloaddition of Nitrile Imines with Cyclic α-β-Unsaturated Ketones: A Regiochemical Route to Ring-Fused Pyrazoles

    Article • European Journal of Organic Chemistry, July 2011, Wiley

    Dr Mariafrancesca Fochi, Dr William Tiznado

  34. Docking and quantitative structure–activity relationship studies for imidazo[1,2-a]pyrazines as inhibitors of checkpoint kinase-1

    Article • Medicinal Chemistry Research, July 2011, Springer Science + Business Media

    Dr William Tiznado

  35. The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms

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

    Dr William Tiznado

  36. Stabilizing carbon-lithium stars

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

    Dr Gabriel Merino, Dr William Tiznado

  37. 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

  38. Topological Analysis of the Fukui Function

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

    Dr William Tiznado

  39. Theoretical Study of the Structure and Electronic Properties of Si 3 O n − and Si 6 O n − ( n = 1−6) Clusters. Fragmentation and Formation Patterns

    Article • Journal of Chemical Theory and Computation, September 2009, American Chemical Society (ACS)

    Dr William Tiznado

  40. Designing 3-D Molecular Stars

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

    Dr Gabriel Merino, Dr William Tiznado

  41. Theoretical Study on CDK2 Inhibitors Using a Global Softness Obtained from the Density of States

    Article • The Journal of Physical Chemistry B, March 2007, American Chemical Society (ACS)

    Dr William Tiznado, Dr Jans H. Alzate-Morales

  42. Definition of a Nucleophilicity Scale

    Article • The Journal of Physical Chemistry A, July 2006, American Chemical Society (ACS)

    Dr William Tiznado

  43. Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: Predictions on Si10−

    Article • The Journal of Chemical Physics, October 2005, American Institute of Physics

    Dr William Tiznado

  44. Theoretical Study of the Interaction of Molecular Oxygen with Copper Clusters

    Article • The Journal of Physical Chemistry A, August 2005, American Chemical Society (ACS)

    Dr William Tiznado

  45. A proposal for a new local hardness as selectivity index

    Article • Chemical Physics Letters, January 2004, Elsevier

    Dr William Tiznado