Works by Russo, Nino

Results: 127

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

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

Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03050-4

By:

Alberto, Marta E.;
Prejanò, Mario;
Marino, Tiziana;
De Simone, Bruna C.;
Toscano, Marirosa;
Russo, Nino

Publication type:

Article

Comprehensive Experimental and Computational Analysis of the Structural and HSA Binding Properties of Newly Synthesized Coumarin-Trimethoxybenzohydrazide Derivative.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 10, p. 7006, doi. 10.1080/10406638.2024.2339846

By:

Antonijević, Marko R.;
Avdović, Edina H.;
Simijonović, Dušica;
Milanović, Žiko;
Klisurić, Olivera R.;
Alberto, Marta Erminia;
Russo, Nino;
Vojinović, Radiša;
Marković, Zoran S.

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

Sulphur- and Selenium-for-Oxygen Replacement as a Strategy to Obtain Dual Type I/Type II Photosensitizers for Photodynamic Therapy.

Published in:

Molecules, 2023, v. 28, n. 7, p. 3153, doi. 10.3390/molecules28073153

By:

Prejanò, Mario;
Alberto, Marta Erminia;
De Simone, Bruna Clara;
Marino, Tiziana;
Toscano, Marirosa;
Russo, Nino

Publication type:

Article

The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes.

Published in:

Molecules, 2021, v. 26, n. 19, p. 5793, doi. 10.3390/molecules26195793

By:

De Simone, Bruna Clara;
Alberto, Marta Erminia;
Marino, Tiziana;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

Spectroscopic, X-ray Diffraction and Density Functional Theory Study of Intra- and Intermolecular Hydrogen Bonds in Ortho-(4-tolylsulfonamido)benzamides.

Published in:

Molecules, 2021, v. 26, n. 4, p. 926, doi. 10.3390/molecules26040926

By:

Mphahlele, Malose J.;
Onwu, Eugene E.;
Maluleka, Marole M.;
Russo, Nino

Publication type:

Article

Effect of Copper on the Mitochondrial Carnitine/Acylcarnitine Carrier Via Interaction with Cys136 and Cys155. Possible Implications in Pathophysiology.

Published in:

Molecules, 2020, v. 25, n. 4, p. 820, doi. 10.3390/molecules25040820

By:

Giangregorio, Nicola;
Tonazzi, Annamaria;
Console, Lara;
Prejanò, Mario;
Marino, Tiziana;
Russo, Nino;
Indiveri, Cesare

Publication type:

Article

The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation.

Published in:

Molecules, 2020, v. 25, n. 2, p. 328, doi. 10.3390/molecules25020328

By:

Parise, Angela;
Muraca, Maria Costanza;
Russo, Nino;
Toscano, Marirosa;
Marino, Tiziana;
Sousa, Sérgio F.

Publication type:

Article

Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory.

Published in:

Molecules, 2018, v. 23, n. 11, p. 2779, doi. 10.3390/molecules23112779

By:

Alberto, Marta Erminia;
De Simone, Bruna Clara;
Mazzone, Gloria;
Russo, Nino;
Toscano, Marirosa;
Neves, M. Graça P. M. S.;
Faustino, M. Amparo F.;
Moura, Nuno M. M.

Publication type:

Article

Antioxidant Properties of the Vam3 Derivative of Resveratrol.

Published in:

Molecules, 2018, v. 23, n. 10, p. 2446, doi. 10.3390/molecules23102446

By:

Ahmadi, Seyedmohammad;
Marino, Tiziana;
Prejanò, Mario;
Russo, Nino;
Toscano, Marirosa;
Cardoso, Susana M.

Publication type:

Article

Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy.

Published in:

Molecules, 2017, v. 22, n. 7, p. 1093, doi. 10.3390/molecules22071093

By:

De Simone, Bruna Clara;
Mazzone, Gloria;
Russo, Nino;
Sicilia, Emilia;
Toscano, Marirosa

Publication type:

Article

Mechanistic Explanation of the Weak Carbonic Anhydrase's Esterase Activity.

Published in:

Molecules, 2017, v. 22, n. 6, p. 1009, doi. 10.3390/molecules22061009

By:

Piazzetta, Paolo;
Marino, Tiziana;
Russo, Nino

Publication type:

Article

Can Expanded Bacteriochlorins Act as Photosensitizers in Photodynamic Therapy? Good News from Density Functional Theory Computations.

Published in:

Molecules, 2016, v. 21, n. 3, p. 288, doi. 10.3390/molecules21030288

By:

Mazzone, Gloria;
Alberto, Marta E.;
De Simone, Bruna C.;
Marino, Tiziana;
Russo, Nino

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

Explicit Water Molecules Play a Key Role in the Mechanism of Rhodium-Substituted Human Carbonic Anhydrase.

Published in:

ChemCatChem, 2017, v. 9, n. 6, p. 1047, doi. 10.1002/cctc.201601433

By:

Piazzetta, Paolo;
Marino, Tiziana;
Russo, Nino;
Salahub, Dennis R.

Publication type:

Article

Density Functional Determination of the Energetics of the Formation of trans-Stilbene Catalyzed by Sulfenate Anions.

Published in:

ChemCatChem, 2017, v. 9, n. 2, p. 278, doi. 10.1002/cctc.201601195

By:

De Raffele, Daria;
Piazzetta, Paolo;
Russo, Nino;
Toscano, Marirosa;
Adamo, Carlo

Publication type:

Article

Computational Insight on CO2 Fixation to Produce Styrene Carbonate Assisted by a Single-Center Aluminum(III) Catalyst and Quaternary Ammonium Salts.

Published in:

ChemCatChem, 2016, v. 8, n. 6, p. 1167, doi. 10.1002/cctc.201501272

By:

Butera, Valeria;
Russo, Nino;
CosENtino, Ugo;
Greco, Claudio;
Moro, Giorgio;
Pitea, Demetrio;
Sicilia, Emilia

Publication type:

Article

Computational Investigation on the Mechanism of Amide Bond Formation by using Phosphine-Based Redox Catalysis.

Published in:

ChemCatChem, 2015, v. 7, n. 15, p. 2309, doi. 10.1002/cctc.201500209

By:

Di Santo, Emanuela;
Alberto, Marta E.;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

General trends in the molecular physics of azabiphenyls.

Published in:

Molecular Physics, 1983, v. 49, n. 3, p. 599, doi. 10.1080/00268978300101391

By:

Barone, Vincenzo;
Lelj, Francesco;
Cauletti, Carla;
Piancastelli, Maria Novella;
Russo, Nino

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

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

Combined molecular mechanics, molecular dynamics and quantum mechanical study of (+)-multifidene structure and conformation.

Published in:

Chemistry & Ecology, 2004, v. 20, n. 3, p. 157, doi. 10.1080/02757540410001690324

By:

Marino, Tiziana;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

On the Scavenging Ability of Scutellarein against the OOH Radical in Water and Lipid-like Environments: A Theoretical Study.

Published in:

Antioxidants, 2022, v. 11, n. 2, p. 224, doi. 10.3390/antiox11020224

By:

Spiegel, Maciej;
Marino, Tiziana;
Prejanò, Mario;
Russo, Nino

Publication type:

Article

Antioxidants into Nopal (Opuntia ficus-indica), Important Inhibitors of Free Radicals' Formation.

Published in:

Antioxidants, 2021, v. 10, n. 12, p. 2006, doi. 10.3390/antiox10122006

By:

Castañeda-Arriaga, Romina;
Perez-Gonzalez, Adriana;
Marino, Tiziana;
Russo, Nino;
Galano, Annia

Publication type:

Article

Primary Antioxidant Power and Mpro SARS‐CoV‐2 Non‐Covalent Inhibition Capabilities of Miquelianin.

Published in:

Chemistry - An Asian Journal, 2024, v. 19, n. 8, p. 1, doi. 10.1002/asia.202400079

By:

Spiegel, Maciej;
Prejanò, Mario;
Russo, Nino;
Marino, Tiziana

Publication type:

Article

Sequestering Ability of a Synthetic Chelating Agent towards Copper(II) and Iron(III): A Detailed Theoretical and Experimental Analysis.

Published in:

Chemistry - An Asian Journal, 2020, v. 15, n. 20, p. 3266, doi. 10.1002/asia.202000717

By:

Ritacca, Alessandra G.;
Malacaria, Luana;
Algieri, Vincenzo;
De Nino, Antonio;
Russo, Nino;
Furia, Emilia;
Maiuolo, Loredana;
Sicilia, Emilia

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

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

Structures, binding energies and temperature effects in MgNH3n=1-102+ clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 5, p. N.PAG, doi. 10.1007/s00214-019-2454-x

By:

Hattab, Awatef;
Dhaouadi, Zoubeida;
Malloum, Alhadji;
Fifen, Jean Jules;
Lahmar, Souad;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1994-6

By:

De Simone, Bruna Clara;
Marino, Tiziana;
Prejanò, Mario;
Russo, Nino

Publication type:

Article

TDDFT investigation on methylviologen, 3,7-diazabenzophosphole, and helical helquat electrochromic systems.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1845-5

By:

De Simone, Bruna Clara;
Marino, Tiziana;
Russo, Nino

Publication type:

Article

22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1794-4

By:

Alberto, Marta E.;
Comuzzi, Clara;
Thandu, Merlyn;
Adamo, Carlo;
Russo, Nino

Publication type:

Article

Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1744-1

By:

Pirillo, Jenny;
De Simone, Bruna Clara;
Russo, Nino

Publication type:

Article

Preface to the special collection in honour of Vincenzo Barone.

Published in:

2012

By:

Russo, Nino;
Rega, Nadia;
Adamo, Carlo

Publication type:

Editorial

Theoretical and experimental investigation on the near-infrared and UV-vis spectral regions of a newly synthesized triarylamine electrochromic system.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1225-8

By:

Simone, Bruna;
Quartarolo, Angelo;
Cospito, Sante;
Veltri, Lucia;
Chidichimo, Giuseppe;
Russo, Nino

Publication type:

Article

The nature of the C-As bonds in arsaalkynes: an atoms in molecules and electron localization function study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1141-y

By:

Marino, Tiziana;
Michelini, Maria;
Russo, Nino;
Sicilia, Emilia;
Toscano, Marirosa

Publication type:

Article

Hydration of gas-phase ytterbium ion complexes studied by experiment and theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 575, doi. 10.1007/s00214-011-0900-5

By:

Rutkowski, Philip;
Michelini, Maria;
Bray, Travis;
Russo, Nino;
Marçalo, Joaquim;
Gibson, John

Publication type:

Article

The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 765, doi. 10.1007/s00214-006-0199-9

By:

Leopoldini, Monica;
Marino, Tiziana;
Michelini, Maria;
Rivalta, Ivan;
Russo, Nino;
Sicilia, Emilia;
Toscano, Marirosa

Publication type:

Article

Structural and Electronic Characterization of Antioxidants from Marine Organisms.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 361, doi. 10.1007/s00214-006-0077-5

By:

Belcastro, Marcella;
Marino, Tiziana;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

About the Mulliken electronegativity in DFT.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 38, doi. 10.1007/s00214-005-0641-4

By:

Putz, Mihai V.;
Russo, Nino;
Sicilia, Emilia

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

Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 3, p. 162, doi. 10.1002/qua.1083

By:

Lacaze‐Dufour, Corinne;
Mineva, Tzonka;
Russo, Nino

Publication type:

Article

Odd-even alternation of global hardnesses in the Na n ( n=2-9) clusters.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 105, doi. 10.1002/1097-461X(2000)80:2<105::AID-QUA5>3.0.CO;2-K

By:

Mineva, Tzonka;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

Density functional study of oxo-hydroxy tautomerism of 5-fluorouracil.

Published in:

International Journal of Quantum Chemistry, 1997, v. 62, n. 5, p. 489, doi. 10.1002/(SICI)1097-461X(1997)62:5<489::AID-QUA5>3.0.CO;2-S

By:

Marino, Tiziana;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potentials, and electron affinities of XY2 (X = Si, Ge, Sn; Y = F, Cl) systems.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 571, doi. 10.1002/(SICI)1097-461X(1997)61:3<571::AID-QUA26>3.0.CO;2-A

By:

Sicilia, Emilia;
Toscano, Marirosa;
Mineva, Tzonka;
Russo, Nino

Publication type:

Article

Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method.

Published in:

International Journal of Quantum Chemistry, 1995, v. 56, n. 6, p. 663, doi. 10.1002/qua.560560603

By:

Mineva, Tzonka;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article