Cuellar-Zuquin J.; Pepino A.J.; Fdez. Galvan I.; Rivalta I.; Aquilante F.; Garavelli M.; Lindh R.; Segarra-Marti J., Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2023, 19, pp. 8258 - 8272 [articolo]Open Access
Fanciullo G.; Orlandi S.; Klymchenko A.S.; Muccioli L.; Rivalta I., Characterizing Counterion-Dependent Aggregation of Rhodamine B by Classical Molecular Dynamics Simulations, «MOLECULES», 2023, 28, Article number: 4742, pp. 1 - 13 [articolo]Open Access
Gheeraert A.; Lesieur C.; Batista V.S.; Vuillon L.; Rivalta I., Connected Component Analysis of Dynamical Perturbation Contact Networks, «JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL», 2023, 127, pp. 7571 - 7580 [articolo]Open Access
Francesca Liuzzi, Alessia Ventimiglia, Alessandro Allegri , Elena Rodríguez-Aguado,
Juan Antonio Cecilia, Ivan Rivalta , Nikolaos Dimitratos,Stefania Albonetti, Effect of Capping Ligands for the Synthesis of Gold Nanoparticles and on the Catalytic Performance for the Oxidation of 5-Hydroxymethyl-2-furfural, «CATALYSTS», 2023, 13, Article number: 990, pp. 1 - 17 [articolo]Open Access
Andrea Piazzi, Francesco Calcagno, Ivan Rivalta, Alessandro Messori, Anna Gagliardi, Cristiana Cesari, Tommaso Tabanelli, Rita Mazzoni, Fabrizio Cavani, Experimental and theoretical study on the homogeneous catalyzed Guerbet reaction with ruthenium-NHC complexes, in: Proceedings of ISOC2023, 2023, pp. 93 - 93 (atti di: International School of Organometallic Chemistry, Camerino (MC), 7-11/09/2023) [atti di convegno-abstract]
Andrea Piazzi, Francesco Calcagno, Ivan Rivalta, Alessandro Messori, Anna Gagliardi, Cristiana Cesari, Tommaso Tabanelli, Rita Mazzoni, Fabrizio Cavani, Experimental and theoretical study on the homogeneous catalyzed Guerbet reaction with ruthenium-NHC complexes, in: Book of Abstracts EuChemS Salerno, 2023, pp. 168 - 168 (atti di: 6th EuChemS Congress on Green and Sustainable Chemistry, Salerno, 3-6/09/2023) [atti di convegno-abstract]
Monti E.; Ventimiglia A.; Forster L.; Rodriguez-Aguado E.; Cecilia J.A.; Ospitali F.; Tabanelli T.; Albonetti S.; Cavani F.; Rivalta I.; D'Agostino C.; Dimitratos N., Influence of stabilisers on the catalytic activity of supported Au colloidal nanoparticles for the liquid phase oxidation of glucose to glucaric acid: understanding the catalyst performance from NMR relaxation and computational studies, «GREEN CHEMISTRY», 2023, 25, pp. 2640 - 2652 [articolo]Open Access
Francesco Calcagno, Francesco Montorsi, Luca Rigamonti, Rita Mazzoni, Giovanni Li Manni, Ivan Rivalta, Predicting the exchange coupling constant in a diiron complex, in: The 11th OpenMolcas Developers' Workshop, 2023, pp. 43 - 43 (atti di: The 11th OpenMolcas Developers' Workshop, Bologna, 14 - 16 June 2023) [atti di convegno-abstract]
Aarabi M.; Aranda D.; Gholami S.; Meena S.K.; Lerouge F.; Bretonniere Y.; Gurol I.; Baldeck P.; Parola S.; Dumoulin F.; Cerezo J.; Garavelli M.; Santoro F.; Rivalta I., Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2023, 19, pp. 5938 - 5957 [articolo]Open Access
Rita Mazzoni, Alessandro Messori, Andrea Piazzi, Cristiana Cesari, Massimiliano Curcio, Anna Gagliardi, Ivan Rivalta, Francesco Calcagno, Tommaso Tabanelli, Fabrizio Cavani, RUTHENIUM BIFUNCTIONAL BASED CATALYTIC SYSTEMS TO TUNE EFFICENCY AND SELECTIVITY IN ALCOHOL HOMOLOGATION, in: 49° Congresso Nazionale di Chimica Inorganica, 2023, pp. 1 - 1 (atti di: 49° Congresso Nazionale di Chimica Inorganica, Sala dei Nodari, Perugia, 12 al 15 settembre 2023) [atti di convegno-abstract]
Francesco Calcagno, Cristiana Cesari, Alessandro Messori, Anna Gagliardi, Fahmi
Himo, Ivan Rivalta, Rita Mazzoni, SYNERGISTIC COMPUTATIONAL AND EXPERIMENTAL STUDY OF THE MECHANISM OF THE RU-CATALYSED GUERBET REACTION, in: XXII Giornata della Chimica dell’Emilia Romagna 2023 (GdC-ER 2023), 2023, pp. 89 - 89 (atti di: XXII Giornata della Chimica dell’Emilia Romagna 2023 (GdC-ER 2023), Parma, Italia, 18 dicembre 2023) [atti di convegno-abstract]
Bacchiocchi R.; Ventimiglia A.; Canciani A.; Peroni G.; Tabanelli T.; Albonetti S.; Dimitratos N.; Rivalta I.; Zainal S.; Forster L.; D'Agostino C.; Cavani F., Structure-activity relationships of ZrO2 crystalline phases in the catalytic transfer hydrogenation of methyl levulinate with ethanol, «JOURNAL OF CATALYSIS», 2023, 428, Article number: 115177, pp. 1 - 14 [articolo]Open Access
Li Manni G.; Fdez. Galvan I.; Alavi A.; Aleotti F.; Aquilante F.; Autschbach J.; Avagliano D.; Baiardi A.; Bao J.J.; Battaglia S.; Birnoschi L.; Blanco-Gonzalez A.; Bokarev S.I.; Broer R.; Cacciari R.; Calio P.B.; Carlson R.K.; Carvalho Couto R.; Cerdan L.; Chibotaru L.F.; Chilton N.F.; Church J.R.; Conti I.; Coriani S.; Cuellar-Zuquin J.; Daoud R.E.; Dattani N.; Decleva P.; de Graaf C.; Delcey M.G.; De Vico L.; Dobrautz W.; Dong S.S.; Feng R.; Ferre N.; Filatov M.; Gagliardi L.; Garavelli M.; Gonzalez L.; Guan Y.; Guo M.; Hennefarth M.R.; Hermes M.R.; Hoyer C.E.; Huix-Rotllant M.; Jaiswal V.K.; Kaiser A.; Kaliakin D.S.; Khamesian M.; King D.S.; Kochetov V.; Krosnicki M.; Kumaar A.A.; Larsson E.D.; Lehtola S.; Lepetit M.-B.; Lischka H.; Lopez Rios P.; Lundberg M.; Ma D.; Mai S.; Marquetand P.; Merritt I.C.D.; Montorsi F.; Morchen M.; Nenov A.; Nguyen V.H.A.; Nishimoto Y.; Oakley M.S.; Olivucci M.; Oppel M.; Padula D.; Pandharkar R.; Phung Q.M.; Plasser F.; Raggi G.; Rebolini E.; Reiher M.; Rivalta I.; Roca-Sanjuan D.; Romig T.; Safari A.A.; Sanchez-Mansilla A.; Sand A.M.; Schapiro I.; Scott T.R.; Segarra-Marti J.; Segatta F.; Sergentu D.-C.; Sharma P.; Shepard R.; Shu Y.; Staab J.K.; Straatsma T.P.; Sorensen L.K.; Tenorio B.N.C.; Truhlar D.G.; Ungur L.; Vacher M.; Veryazov V.; Voss T.A.; Weser O.; Wu D.; Yang X.; Yarkony D.; Zhou C.; Zobel J.P.; Lindh R., The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2023, 19, pp. 6933 - 6991 [articolo]Open Access
Miron G.D.; Semelak J.A.; Grisanti L.; Rodriguez A.; Conti I.; Stella M.; Velusamy J.; Seriani N.; Doslic N.; Rivalta I.; Garavelli M.; Estrin D.A.; Kaminski Schierle G.S.; Gonzalez Lebrero M.C.; Hassanali A.; Morzan U.N., The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter, «NATURE COMMUNICATIONS», 2023, 14, Article number: 7325, pp. 1 - 13 [articolo]Open Access
Maschietto F.; Morzan U.N.; Tofoleanu F.; Gheeraert A.; Chaudhuri A.; Kyro G.W.; Nekrasov P.; Brooks B.; Loria J.P.; Rivalta I.; Batista V.S., Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase, «NATURE COMMUNICATIONS», 2023, 14, Article number: 2239, pp. 1 - 13 [articolo]Open Access
