All Stories

  1. A pH-responsive and Redox-Driven Tristable [2]Rotaxane

    Article • ChemistryOpen, April 2026, Wiley

    Dr Costantino Zazza

  2. On a Fluorescent Dye for Indicator Displacement From Cucurbit[7]uril-Based Molecular Recognition

    Article • ChemPhysChem, March 2026, Wiley

    Dr Costantino Zazza

  3. A Theoretical Investigation on the Hydrogen Bond

    Article • Journal of Computational Chemistry, March 2026, Wiley

    Dr Costantino Zazza

  4. Passive diffusion across a Human Breast Cancer Cell Membrane

    Article • Journal of Chemical Information and Modeling, March 2026, American Chemical Society (ACS)

    Dr Costantino Zazza

  5. New luminescent materials investigated

    Article • ChemPlusChem, March 2026, Wiley

    Dr Costantino Zazza

  6. Molecular Machines within HPC supercomputing environments: a test case

    Article • ChemPhysChem, November 2025, Wiley

    Dr Costantino Zazza

  7. Epothilone‐Based Microtubule Stabilizers as Anticancer Agents

    Article • ChemistrySelect, August 2025, Wiley

    Dr Costantino Zazza

  8. Towards a new description of the chemical bonding in nature

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

    Dr Costantino Zazza

  9. Perspective on Theoretical Modeling of Soft Molecular Machines and Devices

    Article • ChemistryOpen, July 2025, Wiley

    Dr Costantino Zazza

  10. Advanced theoretical modeling of a molecular shuttle in a Supercomputing facility

    Article • ChemPhysChem, April 2025, Wiley

    Dr Costantino Zazza

  11. Future nanotechnology: Nanoscale Unconventional Superstructures over Graphene Oxyde 2D sheets

    Article • Nanoscale, January 2025, Royal Society of Chemistry

    Dr Costantino Zazza

  12. A molecular thread for H-shaped [2]rotaxanes is investigated in aqueous environment.

    Article • Chemical Physics Letters, November 2024, Elsevier

    Dr Costantino Zazza

  13. High Performance Computing simulations over a light-induced organometallic nanoswitch

    Article • Structural Dynamics, November 2024, American Institute of Physics

    Dr Costantino Zazza

  14. Supramolecular interactions into a pH- and Metal-Actuated Molecular Shuttle

    Article • ChemPhysChem, August 2024, Wiley

    Dr Costantino Zazza

  15. Optical and supramolecular properties of a light-activated anticancer drug for human skin melanomas

    Article • ChemPhysChem, July 2024, Wiley

    Dr Costantino Zazza

  16. Noble Gas Anions: An Overview of Strategies and Bonding Motifs

    Article • Chemistry - An Asian Journal, June 2024, Wiley

    Dr Costantino Zazza

  17. Theoretical modeling of a barbituric-based molecular device over HPC computing infrastructures.

    Article • Chemical Physics Letters, May 2024, Elsevier

    Dr Costantino Zazza

  18. Theoretical modeling of complex molecular machines in solution environments

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Dr Costantino Zazza

  19. Noble gas hydrides: theoretical prediction of the first group of anionic species

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Dr Costantino Zazza

  20. A light-powered molecular rotor is investigated by a QM/MM/C-PCM integrated approach

    Article • Chemical Physics Letters, October 2023, Elsevier

    Dr Costantino Zazza

  21. Real time evolution of unprotected protonated galactosamine probed by IRMPD spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Dr Costantino Zazza

  22. Spectroscopic Discrimination of Diastereomeric Complexes Involving an Axially Chiral Receptor

    Article • ChemPhysChem, August 2017, Wiley

    Dr Costantino Zazza

  23. Chloromethyl-oxirane and chloromethyl-thiirane in liquid phase: A joint experimental and quantum chemical study

    Article • Chemical Physics, July 2016, Elsevier

    Dr Costantino Zazza

  24. F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations

    Article • PLOS One, September 2015, PLOS

    Dr Costantino Zazza

  25. Boundary Condition Effects on the Dynamic and Electric Properties of Hydration Layers

    Article • The Journal of Physical Chemistry A, March 2015, American Chemical Society (ACS)

    Dr Costantino Zazza

  26. In SilicoStudy of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution

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

    Dr Costantino Zazza

  27. Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory

    Article • Computational and Theoretical Chemistry, April 2012, Elsevier

    Dr Costantino Zazza

  28. Oxygen Adsorption on β-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics

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

    Dr Maria Rutigliano, Dr Costantino Zazza

  29. A Single-Site Mutation (F429H) Converts the Enzyme CYP 2B4 into a Heme Oxygenase: A QM/MM Study

    Article • Journal of the American Chemical Society, February 2012, American Chemical Society (ACS)

    Dr Costantino Zazza

  30. Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case

    Article • Computational and Theoretical Chemistry, November 2011, Elsevier

    Jógvan Magnus Haugaard Olsen, Dr Costantino Zazza

  31. Dispersion energy effects on methane interaction within zeolite straight micropores: A computational investigation

    Article • Computational and Theoretical Chemistry, July 2011, Elsevier

    Dr Maria Rutigliano, Dr Costantino Zazza

  32. Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments

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

    Dr Costantino Zazza

  33. Computational Study on Compound I Redox-Active Species in Horseradish Peroxydase Enzyme: Conformational Fluctuations and Solvation Effects

    Article • The Journal of Physical Chemistry B, May 2010, American Chemical Society (ACS)

    Dr Costantino Zazza

  34. Solvent Effects on the Valence UV−Vis Absorption Spectra of Topotecan Anticancer Drug in Aqueous Solution at Room Temperature: A Nanoseconds Time-Scale TD-DFT/MD Computational Study

    Article • The Journal of Physical Chemistry B, May 2010, American Chemical Society (ACS)

    Dr Costantino Zazza

  35. Characterization of Electronic Properties in Complex Molecular Systems: Modeling of a Micropolarity Probe

    Article • The Journal of Physical Chemistry B, January 2010, American Chemical Society (ACS)

    professor Antonella Fontana, Dr Costantino Zazza

  36. Photoabsorption spectra of a natural polyphenol compound for therapeutic applications: the protocatechuic acid in dilute water solution at room temperature

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Costantino Zazza

  37. A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Costantino Zazza

  38. On the catalytic role of structural fluctuations in enzyme reactions: computational evidence on the formation of compound 0 in horseradish peroxidase

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Dr Costantino Zazza

  39. Oxygen Adsorption on β-Cristobalite Polymorph: Ab Initio Modeling and Semiclassical Time-Dependent Dynamics†

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

    Dr Maria Rutigliano, Dr Costantino Zazza

  40. In Silico Characterization of a Fourfold Magnesium Organometallic Compound in PTCDA Thin Films

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

    Dr Costantino Zazza

  41. Compound I in horseradish peroxidase enzyme: Magnetic state assessment by quadratric configuration interaction calculations

    Article • International Journal of Quantum Chemistry, June 2009, Wiley

    Dr Costantino Zazza

  42. The role of Arginine 38 in horseradish peroxidase enzyme revisited: A computational investigation

    Article • Biophysical Chemistry, April 2009, Elsevier

    Dr Costantino Zazza

  43. UV−Vis Spectra of the Anticancer Campothecin Family Drugs in Aqueous Solution: Specific Spectroscopic Signatures Unraveled by a Combined Computational and Experimental Study

    Article • The Journal of Physical Chemistry B, March 2009, American Chemical Society (ACS)

    Dr Costantino Zazza

  44. Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control

    Article • Theoretical Chemistry Accounts, February 2009, Springer Science + Business Media

    Dr Costantino Zazza

  45. STRUCTURAL AND ELECTRONIC PROPERTIES OF METAL-DOPED ORGANIC SEMICONDUCTORS

    Article • Modern Physics Letters B, July 2008, World Scientific Pub Co Pte Lt

    Dr Costantino Zazza

  46. Theoretical Modeling of Enzyme Reactions:  The Thermodynamics of Formation of Compound 0 in Horseradish Peroxidase

    Article • The Journal of Physical Chemistry B, February 2008, American Chemical Society (ACS)

    Dr Costantino Zazza

  47. Can a synthetic thread act as an electrochemically switchable molecular device?

    Article • Chemical Communications, January 2008, Royal Society of Chemistry

    Dr Costantino Zazza

  48. Theoretical Study of α-84 Phycocyanobilin Chromophore from the Thermophilic Cyanobacterium Synechococcus elongatus

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

    Dr Costantino Zazza

  49. Quasi-One-Dimensional K-O Chain in PTCDA Thin Films: Evidence from First-Principles Calculations

    Article • Physical Review Letters, January 2007, American Physical Society (APS)

    Dr Costantino Zazza

  50. On the formation of Horseradish Peroxidase Compound I at high pH: New insights from ab initio molecular dynamics

    Article • Chemical Physics Letters, September 2006, Elsevier

    Dr Costantino Zazza

  51. On the performance of gradient-corrected approximation functionals and polarizable continuum model in the study of 1,2,3-triazine in water

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

    Dr Costantino Zazza

  52. Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Marco D'Abramo, Dr Costantino Zazza

  53. A theoretical study on the sugars' mutarotation: the epimerisation of 2-tetrahydropyranol catalysed by formamidine, benzamidine and by the 2-aminopyridine/2-iminopyridine tautomeric couple

    Article • Journal of Molecular Structure THEOCHEM, September 2005, Elsevier

    Dr Costantino Zazza

  54. A density functional theory study of hexafluoropropene: low-lying singlet excited states and primary photodissociation channel

    Article • Chemical Physics Letters, November 2004, Elsevier

    Dr Costantino Zazza

  55. A DFT Study of the Low-Lying Singlet Excited States of the All-Trans Peridinin in vacuo

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

    Dr Costantino Zazza

  56. On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde

    Article • Journal of Molecular Structure THEOCHEM, July 2004, Elsevier

    Dr Costantino Zazza

  57. Conformational fluctuations and electronic properties in myoglobin

    Article • Journal of Computational Chemistry, January 2004, Wiley

    Dr Costantino Zazza

  58. Electronic properties of formaldehyde in water: a theoretical study

    Article • Chemical Physics Letters, November 2003, Elsevier

    Marco D'Abramo, Dr Costantino Zazza