Works by Russo, Nino

Results: 127

On the Role of Temperature in the Depolymerization of PET by FAST‐PETase: An Atomistic Point of View on Possible Active Site Pre‐Organization and Substrate‐Destabilization Effects.

Published in:

ChemBioChem, 2023, v. 24, n. 20, p. 1, doi. 10.1002/cbic.202300412

By:

Orlando, Carla;
Prejanò, Mario;
Russo, Nino;
Marino, Tiziana

Publication type:

Article

How Can Uranium Ions (U+, U2+) Activate the O—H Bond of Water in the Gas Phase?Financial support from the Università degli Studi della Calabria and MIUR is gratefully acknowledged.

Published in:

Angewandte Chemie, 2006, v. 118, n. 7, p. 1113, doi. 10.1002/ange.200501931

By:

Maria del Carmen Michelini;
Nino Russo;
Emilia Sicilia

Publication type:

Article

Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 902, doi. 10.1139/cjc-2012-0449

By:

Mazzone, Gloria;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Activation by Glutathione in Hypoxic Environment of an Azo‐based Rhodamine Activatable Photosensitizer. A Computational Elucidation.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 13, p. 1, doi. 10.1002/chem.202104083

By:

Ponte, Fortuna;
Mazzone, Gloria;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.

Published in:

Angewandte Chemie, 2019, v. 131, n. 12, p. 4016, doi. 10.1002/ange.201900134

By:

Rizzi, Valerio;
Polino, Daniela;
Sicilia, Emilia;
Russo, Nino;
Parrinello, Michele

Publication type:

Article

The Effects of the Metal Ion Substitution into the Active Site of Metalloenzymes: A Theoretical Insight on Some Selected Cases.

Published in:

Catalysts (2073-4344), 2020, v. 10, n. 9, p. 1038, doi. 10.3390/catal10091038

By:

Prejanò, Mario;
Alberto, Marta Erminia;
Russo, Nino;
Toscano, Marirosa;
Marino, Tiziana

Publication type:

Article

BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on 1O2 photosensitization.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3727-3

By:

Ponte, Fortuna;
Mazzone, Gloria;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3154-2

By:

Fortino, Mariagrazia;
Marino, Tiziana;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70066

By:

Hattab, Awatef;
Malloum, Alhadji;
Dhaouadi, Zoubeida;
Russo, Nino

Publication type:

Article

Understanding the Photophysical Properties of Pd and Pt Transition‐Metal Isocorroles: A Theoretical Investigation.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 18, p. 1, doi. 10.1002/chem.202403725

By:

Spiegel, Maciej;
Russo, Nino

Publication type:

Article

Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 989, doi. 10.1002/(SICI)1096-987X(19980715)19:9<989::AID-JCC1>3.0.CO;2-F

By:

Russo, Nino;
Toscano, Marirosa;
Grand, André;
Jolibois, Franck

Publication type:

Article

Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 290, doi. 10.1002/(SICI)1096-987X(199802)19:3<290::AID-JCC3>3.0.CO;2-O

By:

Mineva, Tzonka;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH4, AlH2BH4, and GaH2BH4.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 518, doi. 10.1002/jcc.540090510

By:

Barone, Vincenzo;
Minichino, Camilla;
Lelj, Francesco;
Russo, Nino

Publication type:

Article

The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study.

Published in:

International Journal of Molecular Sciences, 2021, v. 22, n. 18, p. 9792, doi. 10.3390/ijms22189792

By:

Parise, Angela;
Romeo, Isabella;
Russo, Nino;
Marino, Tiziana

Publication type:

Article

On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study.

Published in:

International Journal of Molecular Sciences, 2020, v. 21, n. 12, p. 4551, doi. 10.3390/ijms21124551

By:

Prejanò, Mario;
Romeo, Isabella;
Russo, Nino;
Marino, Tiziana

Publication type:

Article

Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes.

Published in:

International Journal of Molecular Sciences, 2019, v. 20, n. 16, p. 3955, doi. 10.3390/ijms20163955

By:

Marino, Tiziana;
Fortino, Maria Grazia;
Russo, Nino;
Toscano, Marirosa;
Alberto, Marta Erminia

Publication type:

Article

Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers.

Published in:

International Journal of Molecular Sciences, 2019, v. 20, n. 8, p. 2002, doi. 10.3390/ijms20082002

By:

Alberto, Marta Erminia;
De Simone, Bruna Clara;
Sicilia, Emilia;
Toscano, Marirosa;
Russo, Nino

Publication type:

Article

Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 210, doi. 10.1007/s00214-003-0544-1

By:

Leopoldini, Monica;
Marino, Tiziana;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.

Published in:

Angewandte Chemie International Edition, 2019, v. 58, n. 12, p. 3976, doi. 10.1002/anie.201900134

By:

Rizzi, Valerio;
Polino, Daniela;
Sicilia, Emilia;
Russo, Nino;
Parrinello, Michele

Publication type:

Article

The Catalytic Mechanism of Human Transketolase.

Published in:

ChemPhysChem, 2019, v. 20, n. 21, p. 2881, doi. 10.1002/cphc.201900650

By:

Prejanò, Mario;
Medina, Fabiola Estefany;
Fernandes, Pedro Alexandrino;
Russo, Nino;
Ramos, Maria Joao;
Marino, Tiziana

Publication type:

Article

Conformational behavior of azabiphenyls.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 541, doi. 10.1002/qua.560290326

By:

Barone, Vincenzo;
Lelj, Francesco;
Russo, Nino

Publication type:

Article

Gas phase unimolecular 1,1-hydrogen elimination: Reaction mechanism and isotope effect.

Published in:

International Journal of Quantum Chemistry, 1984, v. 26, n. 5, p. 621, doi. 10.1002/qua.560260506

By:

Barone, Vincenzo;
Bianchi, Nadia;
Lelj, Francesco;
Russo, Nino

Publication type:

Article

Nonempirical analysis of unusual chemical bonds. II. AlH.

Published in:

International Journal of Quantum Chemistry, 1981, v. 19, n. 6, p. 1197, doi. 10.1002/qua.560190632

By:

Barone, Vincenzo;
Lelj, Francesco;
Russo, Nino

Publication type:

Article

Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 29, p. 2107, doi. 10.1002/jcc.23725

By:

Alberto, Marta E.;
Mazzone, Gloria;
Quartarolo, Angelo D.;
Sousa, Flavio Fortes Ramos;
Sicilia, Emilia;
Russo, Nino

Publication type:

Article

A TDDFT investigation of bay substituted perylenediimides: Absorption and intersystem crossing.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1091, doi. 10.1002/jcc.22914

By:

Quartarolo, Angelo Domenico;
Chiodo, Sandro Giuseppe;
Russo, Nino

Publication type:

Article

One-electron spin-orbit contribution by effective nuclear charges.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 5, p. 832, doi. 10.1002/jcc.21113

By:

CHIODO, SANDRO G.;
RUSSO, NINO

Publication type:

Article

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2406, doi. 10.1002/jcc.20979

By:

CHUEV, GENNADY N.;
FEDOROV, MAXIM V.;
CHIODO, SANDRO;
RUSSO, NINO;
SICILIA, EMILIA

Publication type:

Article

Determination of spin-orbit coupling contributions in the framework of density functional theory.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 912, doi. 10.1002/jcc.20847

By:

Chiodo, Sandro;
Russo, Nino

Publication type:

Article

Methane activation by chromium oxide cations in the gas phase: A theoretical study.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 174, doi. 10.1002/jcc.20335

By:

Rivalta, Ivan;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Energetic and topological analyses of the oxidation reaction between Mon (n = 1, 2) and N2O.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1284, doi. 10.1002/jcc.20269

By:

Michelini, Maria Del Carmen;
Russo, Nino;
Alikhani, Mohammad Esmaïl;
Silvi, Bernard

Publication type:

Article

Energetic and topological analysis of the reaction of Mo and Mo2 with NH3, C2H2, and C2H4 molecules.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 13, p. 1647, doi. 10.1002/jcc.20087

By:

Michelini, Maria Del Carmen;
Russo, Nino;
Alikhani, Mohammad Esmaïl;
Silvi, Bernard

Publication type:

Article

On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 994

By:

Mihai V. Putz;
Nino Russo;
Emilia Sicilia

Publication type:

Article

On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1557, doi. 10.1002/jcc.1109

By:

Lacaze-Dufaure, Corinne;
Mineva, Tzonka;
Russo, Nino

Publication type:

Article

Theoretical determination of electron affinity and ionization potential of DNA and RNA bases.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1243, doi. 10.1002/1096-987X(20001115)21:14<1243::AID-JCC3>3.0.CO;2-M

By:

Russo, Nino;
Toscano, Marirosa;
Grand, André

Publication type:

Article

How Lanthanide Ions Affect the Addition–Elimination Step of Methanol Dehydrogenases.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 49, p. 11334, doi. 10.1002/chem.202001855

By:

Prejanò, Mario;
Russo, Nino;
Marino, Tiziana

Publication type:

Article

Spin–Orbit Charge‐Transfer Intersystem Crossing (ISC) in Compact Electron Donor–Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 5, p. 1091, doi. 10.1002/chem.201904306

By:

Wang, Zhijia;
Ivanov, Mikhail;
Gao, Yuting;
Bussotti, Laura;
Foggi, Paolo;
Zhang, Huimin;
Russo, Nino;
Dick, Bernhard;
Zhao, Jianzhang;
Di Donato, Mariangela;
Mazzone, Gloria;
Luo, Liang;
Fedin, Matvey

Publication type:

Article

Rationalization of the Superior Anticancer Activity of Phenanthriplatin: An In‐Depth Computational Exploration.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 1, p. 259, doi. 10.1002/chem.201903831

By:

Dabbish, Eslam;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Insights from Computations on the Mechanism of Reduction by Ascorbic Acid of PtIV Prodrugs with Asplatin and Its Chlorido and Bromido Analogues as Model Systems.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 38, p. 9572, doi. 10.1002/chem.201800488

By:

Ponte, Fortuna;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Chemical Insights into the Antioxidant Mechanisms of Alkylseleno and Alkyltelluro Phenols: Periodic Relatives Behaving Differently.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 34, p. 8686, doi. 10.1002/chem.201800913

By:

Marino, Tiziana;
Galano, Annia;
Mazzone, Gloria;
Russo, Nino;
Alvarez‐Idaboy, Juan Raúl

Publication type:

Article

Theoretical Insights into the Switching Off/On of 1O2 Photosensitization in Chemicontrolled Photodynamic Therapy.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 14, p. 3512, doi. 10.1002/chem.201704768

By:

Pirillo, Jenny;
Mazzone, Gloria;
Russo, Nino

Publication type:

Article

Trimethylphosphate and Dimethylphosphate Hydrolysis by Binuclear CdII, MnII, and ZnII-FeII Promiscuous Organophosphate-Degrading Enzyme: Reaction Mechanisms.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 55, p. 13742, doi. 10.1002/chem.201702379

By:

Pinto, Gaspar;
Mazzone, Gloria;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

How Can Methanol Dehydrogenase from Methylacidiphilum fumariolicum Work with the Alien CeIII Ion in the Active Center? A Theoretical Study.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 36, p. 8652, doi. 10.1002/chem.201700381

By:

Prejanò, Mario;
Marino, Tiziana;
Russo, Nino

Publication type:

Article

Corrigendum: Synergistic Effects of Metals in a Promising RuII−PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 47, p. 16710, doi. 10.1002/chem.201604661

By:

Alberto, Marta E.;
Russo, Nino;
Adamo, Carlo

Publication type:

Article

How Can Uranium Ions (U+, U2+) Activate the O—H Bond of Water in the Gas Phase?Financial support from the Università degli Studi della Calabria and MIUR is gratefully acknowledged.

Published in:

Angewandte Chemie International Edition, 2006, v. 45, n. 7, p. 1095, doi. 10.1002/anie.200501931

By:

Maria del Carmen Michelini;
Nino Russo;
Emilia Sicilia

Publication type:

Article

Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases.

Published in:

Journal of Mass Spectrometry, 2003, v. 38, n. 3, p. 265, doi. 10.1002/jms.436

By:

Russo, Nino;
Toscano, Marirosa;
Grand, André

Publication type:

Article

Interaction of Cu.

Published in:

Journal of Mass Spectrometry, 2002, v. 37, n. 8, p. 786, doi. 10.1002/jms.331

By:

Marino, Tiziana;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

Electro-optical Properties of Neutral and Radical Ion Thienosquaraines.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 29, p. 10179, doi. 10.1002/chem.201601281

By:

Maltese, Vito;
Cospito, Sante;
Beneduci, Amerigo;
De Simone, Bruna Clara;
Russo, Nino;
Chidichimo, Giuseppe;
Janssen, René A. J.

Publication type:

Article

Inside Cover: Synergistic Effects of Metals in a Promising RuII−PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties (Chem. Eur. J. 27/2016).

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 27, p. 9034, doi. 10.1002/chem.201602147

By:

Alberto, Marta E.;
Russo, Nino;
Adamo, Carlo

Publication type:

Article

Synergistic Effects of Metals in a Promising RuII−PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 27, p. 9162, doi. 10.1002/chem.201601089

By:

Alberto, Marta E.;
Russo, Nino;
Adamo, Carlo

Publication type:

Article

Mechanism of Thyroxine Deiodination by Naphthyl-Based Iodothyronine Deiodinase Mimics and the Halogen Bonding Role: A DFT Investigation.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 23, p. 8554, doi. 10.1002/chem.201406466

By:

Fortino, Mariagrazia;
Marino, Tiziana;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article