Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine
2014-01-01 Tolbatov, Iogann; Chipman, Daniel M.
Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine
2016-01-01 Tolbatov, Iogann; Chipman, Daniel M.
A database approach for materials selection for hydrogen storage in aerospace technology
2019-01-01 Coppola, Carla Maria; Tolbatov, Iogann; Tranca, Ionut Claudiu; Coletti, Cecilia; Marrone, Alessandro; Storchi, Loriano; Profio, Pietro Di; Re, Nazzareno; Kazandjian, Mher V.; Pellecchia, Antonello; Longo, Savino; Gaastra-Nedea, Silvia; Fernandez-Villace, Victor; Longo, José
An Insight on the Gold(I) Affinity of golB Protein via Multilevel Computational Approaches
2019-01-01 Tolbatov, I.; Re, N.; Coletti, C.; Marrone, A.
Determinants of the Lead(II) Affinity in pbrR Protein: A Computational Study
2019-01-01 Tolbatov, Iogann; Re, Nazzareno; Coletti, Cecilia; Marrone, Alessandro
Double addition of phenylacetylene onto the mixed bridge phosphinito–phosphanido Pt(i) complex [(PHCy2)Pt(μ-PCy2){κ2P,O-μ-P(O)Cy2}Pt(PHCy2)](Pt–Pt)
2020-01-01 Todisco, Stefano; Latronico, Mario; Gallo, Vito; Re, Nazzareno; Marrone, Alessandro; Tolbatov, Iogann; Mastrorilli, Piero
A mixed-valence diruthenium(ii,iii) complex endowed with high stability: from experimental evidence to theoretical interpretation
2020-01-01 Barresi, Elisabetta; Tolbatov, Iogann; Pratesi, Alessandro; Notarstefano, Valentina; Baglini, Emma; Daniele, Simona; Taliani, Sabrina; Re, Nazzareno; Giorgini, Elisabetta; Martini, Claudia; Da Settimo, Federico; Marzo, Tiziano; La Mendola, Diego
Insight into the Substitution Mechanism of Antitumor Au(I) N-Heterocyclic Carbene Complexes by Cysteine and Selenocysteine
2020-01-01 Tolbatov, Iogann; Coletti, Cecilia; Marrone, Alessandro; Re, Nazzareno
Reactions of cisplatin and cis-[PtI2(NH3)2] with molecular models of relevant protein sidechains: A comparative analysis
2020-01-01 Tolbatov, I.; Marzo, T.; Cirri, D.; Gabbiani, C.; Coletti, C.; Marrone, A.; Paciotti, R.; Messori, L.; Re, N.
Mechanistic Insights Into the Anticancer Properties of the Auranofin Analog Au(PEt3)I: A Theoretical and Experimental Study
2020-01-01 Tolbatov, Iogann; Cirri, Damiano; Marchetti, Lorella; Marrone, Alessandro; Coletti, Cecilia; Re, Nazzareno; La Mendola, Diego; Messori, Luigi; Marzo, Tiziano; Gabbiani, Chiara; Pratesi, Alessandro
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study
2020-01-01 Tolbatov, Iogann; Coletti, Cecilia; Marrone, Alessandro; Re, Nazzareno
Two mixed valence diruthenium(ii,iii) isomeric complexes show different anticancer properties
2021-01-01 Barresi, E.; Tolbatov, I.; Marzo, T.; Zappelli, E.; Marrone, A.; Re, N.; Pratesi, A.; Martini, C.; Taliani, S.; Da Settimo, F.; La Mendola, D.
Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models
2021-01-01 Tolbatov, I; Marrone, Alessandro
Probing the Paradigm of Promiscuity for N‐Heterocyclic Carbene Complexes and their Protein Adduct Formation
2021-01-01 Sullivan, Matthew P.; Cziferszky, Monika; Tolbatov, Iogann; Truong, Dianna; Mercadante, Davide; Re, Nazzareno; Gust, Ronald; Goldstone, David C.; Hartinger, Christian G.
Reactivity of antitumor coinage metal-based N-heterocyclic carbene complexes with cysteine and selenocysteine protein sites
2021-01-01 Tolbatov, I.; Marzo, T.; Coletti, C.; La Mendola, D.; Storchi, L.; Re, N.; Marrone, A.
In Vitro Anti-SARS-CoV-2 Activity of Selected Metal Compounds and Potential Molecular Basis for Their Actions Based on Computational Study
2021-01-01 Cirri, Damiano; Marzo, Tiziano; Tolbatov, Iogann; Marrone, Alessandro; Saladini, Francesco; Vicenti, Ilaria; Dragoni, Filippo; Boccuto, Adele; Messori, Luigi
Reactivity of N-Heterocyclic Carbene Half-Sandwich Ru-, Os-, Rh-, and Ir-Based Complexes with Cysteine and Selenocysteine: A Computational Study
2021-01-01 Tolbatov, Iogann; Marrone, Alessandro
Computational Studies of Au(I) and Au(III) Anticancer MetalLodrugs: A Survey
2021-01-01 Tolbatov, Iogann; Marrone, Alessandro; Coletti, Cecilia; Re, Nazzareno
Reaction of dirhodium and diruthenium paddlewheel tetraacetate complexes with nucleophilic protein sites: A computational study
2022-01-01 Tolbatov, Iogann; Marrone, Alessandro
Computational strategies to model the interaction and the reactivity of biologically-relevant transition metal complexes
2022-01-01 Tolbatov, Iogann; Marrone, Alessandro
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine | 1-gen-2014 | Tolbatov, Iogann; Chipman, Daniel M. | |
| Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine | 1-gen-2016 | Tolbatov, Iogann; Chipman, Daniel M. | |
| A database approach for materials selection for hydrogen storage in aerospace technology | 1-gen-2019 | Coppola, Carla Maria; Tolbatov, Iogann; Tranca, Ionut Claudiu; Coletti, Cecilia; Marrone, Alessandro; Storchi, Loriano; Profio, Pietro Di; Re, Nazzareno; Kazandjian, Mher V.; Pellecchia, Antonello; Longo, Savino; Gaastra-Nedea, Silvia; Fernandez-Villace, Victor; Longo, José | |
| An Insight on the Gold(I) Affinity of golB Protein via Multilevel Computational Approaches | 1-gen-2019 | Tolbatov, I.; Re, N.; Coletti, C.; Marrone, A. | |
| Determinants of the Lead(II) Affinity in pbrR Protein: A Computational Study | 1-gen-2019 | Tolbatov, Iogann; Re, Nazzareno; Coletti, Cecilia; Marrone, Alessandro | |
| Double addition of phenylacetylene onto the mixed bridge phosphinito–phosphanido Pt(i) complex [(PHCy2)Pt(μ-PCy2){κ2P,O-μ-P(O)Cy2}Pt(PHCy2)](Pt–Pt) | 1-gen-2020 | Todisco, Stefano; Latronico, Mario; Gallo, Vito; Re, Nazzareno; Marrone, Alessandro; Tolbatov, Iogann; Mastrorilli, Piero | |
| A mixed-valence diruthenium(ii,iii) complex endowed with high stability: from experimental evidence to theoretical interpretation | 1-gen-2020 | Barresi, Elisabetta; Tolbatov, Iogann; Pratesi, Alessandro; Notarstefano, Valentina; Baglini, Emma; Daniele, Simona; Taliani, Sabrina; Re, Nazzareno; Giorgini, Elisabetta; Martini, Claudia; Da Settimo, Federico; Marzo, Tiziano; La Mendola, Diego | |
| Insight into the Substitution Mechanism of Antitumor Au(I) N-Heterocyclic Carbene Complexes by Cysteine and Selenocysteine | 1-gen-2020 | Tolbatov, Iogann; Coletti, Cecilia; Marrone, Alessandro; Re, Nazzareno | |
| Reactions of cisplatin and cis-[PtI2(NH3)2] with molecular models of relevant protein sidechains: A comparative analysis | 1-gen-2020 | Tolbatov, I.; Marzo, T.; Cirri, D.; Gabbiani, C.; Coletti, C.; Marrone, A.; Paciotti, R.; Messori, L.; Re, N. | |
| Mechanistic Insights Into the Anticancer Properties of the Auranofin Analog Au(PEt3)I: A Theoretical and Experimental Study | 1-gen-2020 | Tolbatov, Iogann; Cirri, Damiano; Marchetti, Lorella; Marrone, Alessandro; Coletti, Cecilia; Re, Nazzareno; La Mendola, Diego; Messori, Luigi; Marzo, Tiziano; Gabbiani, Chiara; Pratesi, Alessandro | |
| Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study | 1-gen-2020 | Tolbatov, Iogann; Coletti, Cecilia; Marrone, Alessandro; Re, Nazzareno | |
| Two mixed valence diruthenium(ii,iii) isomeric complexes show different anticancer properties | 1-gen-2021 | Barresi, E.; Tolbatov, I.; Marzo, T.; Zappelli, E.; Marrone, A.; Re, N.; Pratesi, A.; Martini, C.; Taliani, S.; Da Settimo, F.; La Mendola, D. | |
| Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models | 1-gen-2021 | Tolbatov, I; Marrone, Alessandro | |
| Probing the Paradigm of Promiscuity for N‐Heterocyclic Carbene Complexes and their Protein Adduct Formation | 1-gen-2021 | Sullivan, Matthew P.; Cziferszky, Monika; Tolbatov, Iogann; Truong, Dianna; Mercadante, Davide; Re, Nazzareno; Gust, Ronald; Goldstone, David C.; Hartinger, Christian G. | |
| Reactivity of antitumor coinage metal-based N-heterocyclic carbene complexes with cysteine and selenocysteine protein sites | 1-gen-2021 | Tolbatov, I.; Marzo, T.; Coletti, C.; La Mendola, D.; Storchi, L.; Re, N.; Marrone, A. | |
| In Vitro Anti-SARS-CoV-2 Activity of Selected Metal Compounds and Potential Molecular Basis for Their Actions Based on Computational Study | 1-gen-2021 | Cirri, Damiano; Marzo, Tiziano; Tolbatov, Iogann; Marrone, Alessandro; Saladini, Francesco; Vicenti, Ilaria; Dragoni, Filippo; Boccuto, Adele; Messori, Luigi | |
| Reactivity of N-Heterocyclic Carbene Half-Sandwich Ru-, Os-, Rh-, and Ir-Based Complexes with Cysteine and Selenocysteine: A Computational Study | 1-gen-2021 | Tolbatov, Iogann; Marrone, Alessandro | |
| Computational Studies of Au(I) and Au(III) Anticancer MetalLodrugs: A Survey | 1-gen-2021 | Tolbatov, Iogann; Marrone, Alessandro; Coletti, Cecilia; Re, Nazzareno | |
| Reaction of dirhodium and diruthenium paddlewheel tetraacetate complexes with nucleophilic protein sites: A computational study | 1-gen-2022 | Tolbatov, Iogann; Marrone, Alessandro | |
| Computational strategies to model the interaction and the reactivity of biologically-relevant transition metal complexes | 1-gen-2022 | Tolbatov, Iogann; Marrone, Alessandro |
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