Conformational behaviour of the antineoplastic peptide dolastatin-10 and of two mutated derivatives. - Piercarlo Fantucci; Tiziana Marino; Nino Russo; Anna Maria Villa (J. Comput. Aided Mol. Des., 1995)

Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method. - Tzonka Mineva; Nino Russo; Emilia Sicilia (J. Comput. Chem., 1998)

Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory. - Nino Russo; Marirosa Toscano; André Grand; Franck Jolibois (J. Comput. Chem., 1998)

Theoretical determination of electron affinity and ionization potential of DNA and RNA bases. - Nino Russo; Marirosa Toscano; André Grand (J. Comput. Chem., 2000)

On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6 . - Corinne Lacaze-Dufaure; Tzonka Mineva; Nino Russo (J. Comput. Chem., 2001)

Energetic and topological analysis of the reaction of Mo and Mo2 with NH3, C2H2, and C2H4 molecules. - Maria Del Carmen Michelini; Nino Russo; Mohammad Esmaïl Alikhani; Bernard Silvi (J. Comput. Chem., 2004)

On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation. - Mihai V. Putz; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2004)

Newly developed basis sets for density functional calculations. - Sandro Chiodo; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2005)

Energetic and topological analyses of the oxidation reaction between Mon (n = 1, 2) and N2O. - Maria Del Carmen Michelini; Nino Russo; Mohammad Esmaïl Alikhani; Bernard Silvi (J. Comput. Chem., 2005)

Methane activation by chromium oxide cations in the gas phase: A theoretical study. - Ivan Rivalta; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2006)

Determination of spin-orbit coupling contributions in the framework of density functional theory. - Sandro Chiodo; Nino Russo (J. Comput. Chem., 2008)

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. - Gennady N. Chuev; Maxim V. Fedorov; Sandro Chiodo; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2008)

One-electron spin-orbit contribution by effective nuclear charges. - Sandro Chiodo; Nino Russo (J. Comput. Chem., 2009)

A TDDFT investigation of bay substituted perylenediimides: Absorption and intersystem crossing. - Angelo Domenico Quartarolo; Sandro Giuseppe Chiodo; Nino Russo (J. Comput. Chem., 2012)

Bisanthracene Bis(dicarboxylic imide)s as Potential Photosensitizers in Photodynamic Therapy: A Theoretical Investigation. - Marta Erminia Alberto; Cristina Iuga; Angelo Domenico Quartarolo; Nino Russo (J. Chem. Inf. Model., 2013)

Electronic spectra and intersystem spin-orbit coupling in 1, 2- and 1, 3-squaraines. - Marta Erminia Alberto; Gloria Mazzone; Angelo Domenico Quartarolo; Flavio Fortes Ramos Sousa; Emilia Sicilia; Nino Russo (J. Comput. Chem., 2014)

Some examples on the performance of density functional theory in the description of bioinorganic systems and processes. - Tiziana Marino; Nino Russo; Emilia Sicilia; Marirosa Toscano (BIBE, 2015)

Coumarin-Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms. - Gloria Mazzone; Annia Galano; Juan Raúl Alvarez-Idaboy; Nino Russo (J. Chem. Inf. Model., 2016)

Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents. - Jenny Pirillo; Gloria Mazzone; Nino Russo; Luca Bertini (J. Chem. Inf. Model., 2017)

B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. - Chiara Ricca; Frédéric Labat; Claudia Zavala; Nino Russo; Carlo Adamo; Gabriel Merino; Emilia Sicilia (J. Comput. Chem., 2018)

The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics. - Diego Cesario; Mariagrazia Fortino; Tiziana Marino; Francesca Nunzi; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2019)

Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1-10]+ clusters from DFT and MP2 investigations. - Awatef Hattab; Zoubeida Dhaouadi; Alhadji Malloum; Jean Jules Fifen; Souad Lahmar; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2019)

Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory. - Marta Erminia Alberto; Bruna Clara De Simone; Simona Liuzzi; Tiziana Marino; Nino Russo; Marirosa Toscano (J. Comput. Chem., 2020)

Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines as possible photosensitizers in photodynamic therapy. - Bruna Clara De Simone; Marta Erminia Alberto; Nino Russo; Marirosa Toscano (J. Comput. Chem., 2021)

Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1, 2, 3-Dithiazoles. - Mario Prejanò; Isabella Romeo; Maria Antonietta La Serra; Nino Russo; Tiziana Marino (J. Chem. Inf. Model., 2021)

A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer's Disease. Insights from Ab Initio and Molecular Dynamics Simulations. - Alessandra G. Ritacca; Ida Ritacco; Eslam Dabbish; Nino Russo; Gloria Mazzone; Emilia Sicilia (J. Chem. Inf. Model., 2021)

On the origin of photodynamic activity of hypericin and its iodine-containing derivatives. - Bruna Clara De Simone; Gloria Mazzone; Marirosa Toscano; Nino Russo (J. Comput. Chem., 2022)

On the dual role of (+)-catechin as primary antioxidant and inhibitor of viral proteases. - Giada Ciardullo; Carla Orlando; Nino Russo; Emanuela Marchese; Annia Galano; Tiziana Marino; Mario Prejanò (Comput. Biol. Medicine, 2024)

On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation. - Alessandra G. Ritacca; Mario Prejanò; Marta Erminia Alberto; Tiziana Marino; Marirosa Toscano; Nino Russo (J. Comput. Chem., 2024)

Chalcogen atom effect on the intersystem crossing kinetic constant of oxygen- and sulfur disubstituted heteroporphyrins. - Wichien Sang-aroon; Marta Erminia Alberto; Marirosa Toscano; Nino Russo (J. Comput. Chem., 2024)

Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model. - Awatef Hattab; Alhadji Malloum; Zoubeida Dhaouadi; Nino Russo (J. Comput. Chem., 2025)