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Costantino Zazza

Computing Centre
Scuola Normale Superiore di Pisa

Publications

31. Costantino Zazza*, Jogvan Magnus Olsen, Jacob Kongsted,
Solvatochromic shifts versus nanosolvation patterns: uracil in water as test case
Computational and Theoretical Chemistry (Elsevier), doi:10.1016/j.comptc.2011.07.020
* Corresponding Author

30. Giordano Mancini, Costantino Zazza*, Massimiliano Aschi, Nico Sanna,
Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments, Physical Chemistry Chemical Physics, 13, (2011) 2342.
* Corresponding Author

29. Costantino Zazza*, Nico Sanna, Maria Rutigliano , Mario Cacciatore, Amedeo Palma,
A computational investigation using a plane-waves DFT-D approach to assess methane interaction within Zeolite micropores
Computational and Theoretical Chemistry (Elsevier) 967, (2011) 191-198.
* Corresponding Author

28. Costantino Zazza* and Nico Sanna,
“Photoabsorption spectra of a natural polyphenol compound for therapeutic applications: the protocatechuic acid in dilute water solution at room temperature”
Physical Chemistry Chemical Physics, 12, (2010) 3859.
* Corresponding Author

27. Costantino Zazza*, Giordano Mancini, Andrea Amadei, Nico Sanna, Massimiliano Aschi,
“A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution”
Physical Chemistry Chemical Physics (Communication) 12 (2010) 4554.
* Corresponding Author

26. Costantino Zazza*, Andrea Coletta, Nico Sanna, Giovanni Chillemi, Alessandro Desideri,
“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”
Journal of Physical Chemistry B, 114 (2010) 6770–6778.
* Corresponding Author

25.Costantino Zazza*, Amedeo Palma, Nico Sanna, Simone Tatoli, Massimiliano Aschi,
A computational study on Compound I redox-active species in Horseradish Peroxydase enzyme: conformational fluctuations and solvation effects,
Journal of Physical Chemistry B, 114 (2010) 6817–6824.
* Corresponding Author

24. Costantino Zazza*, Nico Sanna, Simone Tatoli, Massimiliano Aschi, Amedeo Palma,
Compound I in Horseradish Peroxidase enzyme: magnetic state assessment by Quadratic Configuration Interaction calculations,
International Journal of Quantum Chemistry, 110 (2010) 352-357.
* Corresponding Author

23. Costantino Zazza, Amedeo Palma, Andrea Amadei, Nico Sanna, Simone Tatoli, Massimiliano Aschi,
On the catalytic role of conformational fluctuations in enzyme reactions: computational evidences in the formation of Compound 0 in Horseradish Peroxidase,
Faraday Discussions, 145 (2010) 107-119.

22. Massimiliano Aschi, Antonella Fontana, Erica Maria Di Meo, Costantino Zazza, Andrea Amadei,
On the characterization of electronic states in complex molecular systems: absorption spectrum of pyrene as a case study,
Journal of Physical Chemistry B, 114, (2010) 1915-1924.

21. Maria Rutigliano, Costantino Zazza, Nico Sanna, Andrea Pieretti, Giordano Mancini, Vincenzo Barone, Mario Cacciatore,
Oxygen adsorption on β-Cristobalite polymorph: ab-initio modeling and semi-classical time-dependent dynamics,
Journal of Physical Chemistry A, 113 (2009) 15366-15375.

20.Costantino Zazza, Nico Sanna, Amedeo Palma,
In Silico characterization of fourfold magnesium organometallic compound in PTCDA thin films,
Journal of Physical Chemistry A, 113 (2009) 14813-14817.

19. Costantino Zazza*, Giordano Mancini, Nico Sanna, Massimiliano Aschi,
Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control,
Theoretical Chemistry Accounts 123 (2009) 383-390.
* Corresponding Author

18.Simone Tatoli, Costantino Zazza, Amedeo Palma, Nico Sanna, Massimiliano Aschi,
The role of Arginine 38 in Horseradish Peroxidase enzyme revisited: a computational investigation,
Biophysical Chemistry, 141 (2009) 87-93.

17. Nico Sanna, Giovanni Chillemi, Lorenzo Gontrani, Giordano Mancini, Silvia Castelli, Giuseppe Zagotto, Costantino Zazza, Vincenzo Barone, Alessandro Desideri,
UV-Vis Spectra of the anticancer campothecin family drugs in aqueous solution: specific spectroscopic signatures unraveled by a combined computational and experimental study,
Journal of Physical Chemistry B, 113, (2009), 5369-5375.

16.Costantino Zazza “Chemistry of Complex Systems: a Theoretical Computational view”
2008, Phd. Thesis. Dipartimento di Chimica, Ingegneria Chimica e Materiali, Università di L'Aquila, via Vetoio 67100,
L'Aquila, Italy.

15.Costantino Zazza, Simone Meloni, Amedeo Palma,
Structural and electronic properties of metal atom doped organic semiconductors,
Invited Review, Modern Physics Letters B 22 (2008) 1609-1631 [also presented in the Roberto Car 60th birthday Symposium, International School for Advanced Studies (SISSA), Trieste 21-23 June 2007 ]

14.Costantino Zazza, Andrea Amadei, Nico Sanna, Massimiliano Aschi,
Can a synthetic molecular thread act as an electrochemically switchable molecular device?,
Chemical Communications, 29 (2008) 3399-3401.

13.Costantino Zazza, Andrea Amadei, Amedeo Palma, Nico Sanna, Simone Tatoli, Massimiliano Aschi,
Theoretical Modelling of Enzyme Reactions: the Thermodynamics of formation of Compound 0 in Horseradish Peroxidase,
Journal of Physical Chemistry B, 112 (2008) 3184-3192; [abstract submitted to “Computational Biophysics with Chemical Accuracy”, Zing Chemistry conference, January 2008, Antigua.]

12.Costantino Zazza*, Luigi Bencivenni,
A DFT study on the low-lying excited states and adiabatic photodissociation channels of nitric acid,
Internet Electronic Journal of Molecular Design, 6 (2007) 70-80; [special issue dedicated to Prof. Lemont B. Kier on the occasion of the 75th birthday].
* Corresponding Author

11.Costantino Zazza*, Nico Sanna, Massimiliano Aschi,
A theoretical study of alpha-84 phycocyanobilin chromophore from the thermophilic cyanobacterium synechococcus elongatus,
Journal of Physical Chemistry B 111 (2007) 5596-5601
* Corresponding Author

10. Costantino Zazza, Simone Meloni, Amedeo Palma, Martin Knupfer, Gonzalo G. Fuentes, Roberto Car,
Quasi one-dimensional K-O chain in PTCDA thin films: a convincing evidence from first principles calculations,
Physical Review Letters 98 (2007) 046401-046404;
[also published in February 5, 2007 issue of Virtual Journal of Nanoscale Science and Technology (http://www.vjnano.org/)].
Paper selected for Almanacco della Scienza: (http://www.almanacco.rm.cnr.it/articoli.asp?ID_rubrica=1&nome_file=04_19...) Con I Led la televisione diventa flessibile, written by Dr. Francesca Lippi
Paper selected for HI-TECH:
“ Nuove Possibilità, L'evoluzione degli OLED “ in 8 September, 2009 issue.

9. Costantino Zazza, Amedeo Palma, Massimiliano Aschi,
On the formation of horseradish peroxidase compound I at high pH: new insights from ab initio molecular dynamics,
Chemical Physics Letters 428 (2006) 152–156

8. Costantino Zazza*, Andrea Grandi, Luigi Bencivenni, Massimiliano Aschi,
On the performance of gradient-corrected approximation functionals and polarizable continuum model in the study of 1,2,3-triazine in water,
Journal of Molecular Structure (Theochem) 764 (2006) 87-93
* Corresponding Author

7. Costantino Zazza, Andrea Amadei, Nico Sanna, Andrea Grandi, Giovanni Chillemi, Marco D’Abramo, Massimiliano Aschi,
A theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution,
Physical Chemistry Chemical Physics 12 (2006) 1385-1393

6. Simone Morpurgo, Andrea Grandi, Costantino Zazza, Mario Bossa,
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,
Journal of Molecular Structure (Theochem) 729 (2005) 71–82

5. Massimiliano Aschi, Costantino Zazza, Riccardo Spezia, Cecilia Bossa, Alfredo Di Nola, Maurizio Paci, Andrea Amadei,
Conformational fluctuations and electronic properties in Myoglobin,
Journal of Computational Chemistry, 25 (2004) 974-984

4. Riccardo Spezia, Costantino Zazza, Amedeo Palma, Andrea Amadei, Massimiliano Aschi,
A DFT study of the low-lying singlet excited states of the all-trans peridinin in vacuo” Journal of Physical Chemistry A 108 (2004) 6763-6770;

3.Costantino Zazza*, Luigi Bencivenni, Andrea Grandi, Massimiliano Aschi,
On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde,
Journal of Molecular Structure (Theochem) 680 (2004) 117–120
* Corresponding Author

2. Costantino Zazza*, Luigi Bencivenni, Massimiliano Aschi,
A density functional theory study of hexafluoropropene: the low-lying singlet excited states and primary photodissociation channel,
Chemical Physics Letters 399 (2004) 184–189
* Corresponding Author

1. Andrea Amadei, Marco D’Abramo, Costantino Zazza, Massimiliano Aschi,
Electronic properties of formaldehyde in water: a theoretical study,
Chemical Physics Letters 381 (2003) 187–193
Member
Grade: Member

Member since June 30, 2011
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