Archivio Istituzionale della RicercaPAVAN, GIOVANNI MARIA
PAVAN, GIOVANNI MARIA
Dipartimento Scienza Applicata e Tecnologia
G M Pavan; G*M Pavan; Giovanni Maria Pavan; Giovanni M. Pavan
058399
Proton Affinity and Conformational Integrity of a 24-Atom Triazine Macrocycle across Physiologically Relevant pH
2024 Menke, A. J.; Jacobus, Z. P.; Claton, L. E.; Annunziata, O.; Capelli, R.; Pavan, G. M.; Simanek, E. E.
Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning
2024 Cioni, Matteo; DELLE PIANE, Massimo; Polino, Daniela; Rapetti, Daniele; Crippa, Martina; Arslan Irmak, Ece; Van Aert, Sandra; Bals, Sara; Pavan, Giovanni M.
Stereocontrolled Self-Assembly of a Helicate-Bridged CuI12L4 Cage That Emits Circularly Polarized Light
2024 Zhu, Huangtianzhi; Pesce, Luca; Chowdhury, Rituparno; Xue, Weichao; Wu, Kai; Ronson, Tanya K.; Friend, Richard H.; Pavan, Giovanni M.; Nitschke, Jonathan R.
A Model for the Rapid Assessment of Solution Structures for 24-Atom Macrocycles: The Impact of β-Branched Amino Acids on Conformation
2023 Menke, A. J.; Gloor, C. J.; Claton, L. E.; Mekhail, M. A.; Pan, H.; Stewart, M. D.; Green, K. N.; Reibenspies, J. H.; Pavan, G. M.; Capelli, R.; Simanek, E. E.
Addressing the stability challenges of Gas Diffusion Electrodes in the presence of ILs-based solutions for the continuous Electrochemical Conversion of CO2
2023 Zammillo, Federica; Guzman, Hilmar; Polino, Daniela; Miro, Roger; Lopera, Alberto; Parisi, Emmanuele; Simone, Elena; Lopez-Tedero, Mariajose; Diaz de los Bernardos, Miriam; Pavan, Giovanni Maria; Hernandez, Simelys
Automatic Optimization of Lipid Models in the Martini Force Field Using SwarmCG
2023 Empereur-mot, Charly; Pedersen, Kasper B.; Capelli, Riccardo; Crippa, Martina; Caruso, Cristina; Perrone, Mattia; Souza, Paulo C. T.; Marrink, Siewert J.; Pavan, Giovanni M.
Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling
2023 Crippa, Martina; Cardellini, Annalisa; Caruso, Cristina; Pavan, Giovanni M.
Emergence of Photomodulated Protometabolism by Short Peptide-Based Assemblies
2023 Reja, Antara; Pal, Sumit; Mahato, Kishalay; Saha, Baishakhi; DELLE PIANE, Massimo; Pavan, Giovanni M.; Das, Dibyendu
Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments
2023 Cioni, Matteo; Polino, Daniela; Rapetti, Daniele; Pesce, Luca; DELLE PIANE, Massimo; Pavan, Giovanni M.
Into the dynamics of rotaxanes at atomistic resolution
2023 Leanza, Luigi; Perego, Claudio; Pesce, Luca; Salvalaglio, Matteo; von Delius, Max; Pavan, Giovanni M.
Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables
2023 Perrone, Mattia; Capelli, Riccardo; Empereur-mot, Charly; Hassanali, Ali; Pavan, Giovanni M.
Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles
2023 Rapetti, Daniele; DELLE PIANE, Massimo; Cioni, Matteo; Polino, Daniela; Ferrando, Riccardo; Pavan, Giovanni M.
Machine learning of microscopic structure-dynamics relationships in complex molecular systems
2023 Crippa, M.; Cardellini, A.; Cioni, M.; Csanyi, G.; Pavan, G. M.
Self-assembly of cyclic peptide monolayers by hydrophobic supramolecular hinges
2023 Insua, I.; Cardellini, A.; Diaz, S.; Bergueiro, J.; Capelli, R.; Pavan, G. M.; Montenegro, J.
Subtle Stereochemical Effects Influence Binding and Purification Abilities of an FeII4L4 Cage
2023 Xue, Weichao; Pesce, Luca; Bellamkonda, Adinarayana; Ronson, Tanya K.; Wu, Kai; Zhang, Dawei; Vanthuyne, Nicolas; Brotin, Thierry; Martinez, Alexandre; Pavan, Giovanni M.; Nitschke, Jonathan R.
Supramolecular Semiconductivity through Emerging Ionic Gates in Ion–Nanoparticle Superlattices
2023 Lionello, Chiara; Perego, Claudio; Gardin, Andrea; Klajn, Rafal; Pavan, Giovanni M.
Synthesis of C60/[10]CPP‐Catenanes by Regioselective, Nanocapsule‐Templated Bingel Bis‐Addition
2023 Steudel, Fabian M.; Ubasart, Ernest; Leanza, Luigi; Pujals, Míriam; Parella, Teodor; Pavan, Giovanni M.; Ribas, Xavi; von Delius, Max
Systematic exploration of accessible topologies of cage molecules via minimalistic models
2023 Tarzia, Andrew; Wolpert, Emma H.; Jelfs, Kim E.; Pavan, Giovanni M.
TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra
2023 Caruso, Cristina; Cardellini, Annalisa; Crippa, Martina; Rapetti, Daniele; Pavan, Giovanni M.
Unsupervised Data-Driven Reconstruction of Molecular Motifs in Simple to Complex Dynamic Micelles
2023 Cardellini, Annalisa; Crippa, Martina; Lionello, Chiara; Afrose, Syed Pavel; Das, Dibyendu; Pavan, Giovanni M
| Citazione | Data di pubblicazione | Autori | File |
|---|---|---|---|
| Proton Affinity and Conformational Integrity of a 24-Atom Triazine Macrocycle across Physiologically Relevant pH / Menke, A. J.; Jacobus, Z. P.; Claton, L. E.; Annunziata, O.; Capelli, R.; Pavan, G. M.; Simanek, E. E.. - In: JOURNAL OF ORGANIC CHEMISTRY. - ISSN 0022-3263. - 89:4(2024), pp. 2467-2473. [10.1021/acs.joc.3c02495] | 1-gen-2024 | Capelli R.Pavan G. M. + | menke-et-al-2024-proton-affinity-and-conformational-integrity-of-a-24-atom-triazine-macrocycle-across-physiologically.pdf; Menke_et_al.pdf |
| Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning / Cioni, Matteo; DELLE PIANE, Massimo; Polino, Daniela; Rapetti, Daniele; Crippa, Martina; Arslan Irmak, Ece; Van Aert, Sandra; Bals, Sara; Pavan, Giovanni M.. - In: ADVANCED SCIENCE. - ISSN 2198-3844. - (2024). [10.1002/advs.202307261] | 1-gen-2024 | Matteo CioniMassimo Delle PianeDaniele RapettiMartina CrippaGiovanni M. Pavan + | Advanced Science - 2024 - Cioni - Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments .pdf |
| Stereocontrolled Self-Assembly of a Helicate-Bridged CuI12L4 Cage That Emits Circularly Polarized Light / Zhu, Huangtianzhi; Pesce, Luca; Chowdhury, Rituparno; Xue, Weichao; Wu, Kai; Ronson, Tanya K.; Friend, Richard H.; Pavan, Giovanni M.; Nitschke, Jonathan R.. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 146:4(2024), pp. 2379-2386. [10.1021/jacs.3c11321] | 1-gen-2024 | Giovanni M. Pavan + | zhu-et-al-2024-stereocontrolled-self-assembly-of-a-helicate-bridged-cui12l4-cage-that-emits-circularly-polarized-light.pdf |
| A Model for the Rapid Assessment of Solution Structures for 24-Atom Macrocycles: The Impact of β-Branched Amino Acids on Conformation / Menke, A. J.; Gloor, C. J.; Claton, L. E.; Mekhail, M. A.; Pan, H.; Stewart, M. D.; Green, K. N.; Reibenspies, J. H.; Pavan, G. M.; Capelli, R.; Simanek, E. E.. - In: JOURNAL OF ORGANIC CHEMISTRY. - ISSN 0022-3263. - 88:5(2023), pp. 2692-2702. [10.1021/acs.joc.2c01984] | 1-gen-2023 | Pavan G. M.Capelli R. + | Menke et al GIVT to JOC.pdf; acs.joc.2c01984.pdf |
| Addressing the stability challenges of Gas Diffusion Electrodes in the presence of ILs-based solutions for the continuous Electrochemical Conversion of CO2 / Zammillo, Federica; Guzman, Hilmar; Polino, Daniela; Miro, Roger; Lopera, Alberto; Parisi, Emmanuele; Simone, Elena; Lopez-Tedero, Mariajose; Diaz de los Bernardos, Miriam; Pavan, Giovanni Maria; Hernandez, Simelys. - (2023). (Intervento presentato al convegno Conference on Artificial Photosynthesis and Green Catalysis 2023 tenutosi a Losanna nel 17-19 Luglio 2023). | 1-gen-2023 | Zammillo, FedericaGuzman, HilmarParisi, EmmanueleSimone, ElenaPavan, Giovanni MariaHernandez, Simelys + | Poster_CAPGC.pdf; Abstract_Federica Zammillo.pdf |
| Automatic Optimization of Lipid Models in the Martini Force Field Using SwarmCG / Empereur-mot, Charly; Pedersen, Kasper B.; Capelli, Riccardo; Crippa, Martina; Caruso, Cristina; Perrone, Mattia; Souza, Paulo C. T.; Marrink, Siewert J.; Pavan, Giovanni M.. - In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - ISSN 1549-9596. - 63:12(2023), pp. 3827-3838. [10.1021/acs.jcim.3c00530] | 1-gen-2023 | Riccardo CapelliMartina CrippaCristina CarusoMattia PerroneGiovanni M. Pavan + | acs.jcim.3c00530_compressed.pdf |
| Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling / Crippa, Martina; Cardellini, Annalisa; Caruso, Cristina; Pavan, Giovanni M.. - In: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. - ISSN 0027-8424. - 120:30(2023). [10.1073/pnas.2300565120] | 1-gen-2023 | Martina CrippaCristina CarusoGiovanni M. Pavan + | 2212.12694_compressed.pdf; postprint_all_compressed.pdf; pnas.2300565120_compressed.pdf |
| Emergence of Photomodulated Protometabolism by Short Peptide-Based Assemblies / Reja, Antara; Pal, Sumit; Mahato, Kishalay; Saha, Baishakhi; DELLE PIANE, Massimo; Pavan, Giovanni M.; Das, Dibyendu. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 145:38(2023), pp. 21114-21121. [10.1021/jacs.3c08158] | 1-gen-2023 | Massimo Delle PianeGiovanni M. Pavan + | Revised_Manuscript_final.pdf; reja-et-al-2023-emergence-of-photomodulated-protometabolism-by-short-peptide-based-assemblies.pdf |
| Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments / Cioni, Matteo; Polino, Daniela; Rapetti, Daniele; Pesce, Luca; DELLE PIANE, Massimo; Pavan, Giovanni M.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 158:12(2023), pp. 1-16. [10.1063/5.0139010] | 1-gen-2023 | Matteo CioniDaniele RapettiMassimo Delle PianeGiovanni M. Pavan + | JCP22-AR-MLMS2022-04200.pdf; 5.0139010_compressed.pdf |
| Into the dynamics of rotaxanes at atomistic resolution / Leanza, Luigi; Perego, Claudio; Pesce, Luca; Salvalaglio, Matteo; von Delius, Max; Pavan, Giovanni M.. - In: CHEMICAL SCIENCE. - ISSN 2041-6520. - 14:24(2023), pp. 6716-6729. [10.1039/D3SC01593A] | 1-gen-2023 | Luigi LeanzaGiovanni M. Pavan + | d3sc01593a.pdf; Into_the_dynamics_of_rotaxanes_Paper+SI_compressed.pdf |
| Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables / Perrone, Mattia; Capelli, Riccardo; Empereur-mot, Charly; Hassanali, Ali; Pavan, Giovanni M.. - In: JOURNAL OF CHEMICAL AND ENGINEERING DATA. - ISSN 0021-9568. - 68:12(2023), pp. 3228-3241. [10.1021/acs.jced.3c00538] | 1-gen-2023 | Mattia PerroneRiccardo CapelliGiovanni M. Pavan + | perrone-et-al-2023-lessons-learned-from-multiobjective-automatic-optimizations-of-classical-three-site-rigid-water.pdf |
| Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles / Rapetti, Daniele; DELLE PIANE, Massimo; Cioni, Matteo; Polino, Daniela; Ferrando, Riccardo; Pavan, Giovanni M.. - In: COMMUNICATIONS CHEMISTRY. - ISSN 2399-3669. - ELETTRONICO. - 6:(2023). [10.1038/s42004-023-00936-z] | 1-gen-2023 | Daniele RapettiMassimo Delle PianeMatteo CioniGiovanni M. Pavan + | s42004-023-00936-z-1.pdf |
| Machine learning of microscopic structure-dynamics relationships in complex molecular systems / Crippa, M.; Cardellini, A.; Cioni, M.; Csanyi, G.; Pavan, G. M.. - In: MACHINE LEARNING: SCIENCE AND TECHNOLOGY. - ISSN 2632-2153. - 4:4(2023). [10.1088/2632-2153/ad0fa5] | 1-gen-2023 | Crippa M.Cardellini A.Cioni M.Pavan G. M. + | Crippa_2023_Mach._Learn. _Sci._Technol._4_045044.pdf |
| Self-assembly of cyclic peptide monolayers by hydrophobic supramolecular hinges / Insua, I.; Cardellini, A.; Diaz, S.; Bergueiro, J.; Capelli, R.; Pavan, G. M.; Montenegro, J.. - In: CHEMICAL SCIENCE. - ISSN 2041-6520. - 14:48(2023), pp. 14074-14081. [10.1039/d3sc03930g] | 1-gen-2023 | Cardellini A.Capelli R.Pavan G. M. + | d3sc03930g.pdf |
| Subtle Stereochemical Effects Influence Binding and Purification Abilities of an FeII4L4 Cage / Xue, Weichao; Pesce, Luca; Bellamkonda, Adinarayana; Ronson, Tanya K.; Wu, Kai; Zhang, Dawei; Vanthuyne, Nicolas; Brotin, Thierry; Martinez, Alexandre; Pavan, Giovanni M.; Nitschke, Jonathan R.. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 1520-5126. - 145:9(2023), pp. 5570-5577. [10.1021/jacs.3c00294] | 1-gen-2023 | Luca PesceGiovanni M. Pavan + | jacs.3c00294.pdf |
| Supramolecular Semiconductivity through Emerging Ionic Gates in Ion–Nanoparticle Superlattices / Lionello, Chiara; Perego, Claudio; Gardin, Andrea; Klajn, Rafal; Pavan, Giovanni M.. - In: ACS NANO. - ISSN 1936-086X. - 17:1(2023), pp. 275-287. [10.1021/acsnano.2c07558] | 1-gen-2023 | Chiara LionelloAndrea GardinGiovanni M. Pavan + | acsnano.2c07558.pdf |
| Synthesis of C60/[10]CPP‐Catenanes by Regioselective, Nanocapsule‐Templated Bingel Bis‐Addition / Steudel, Fabian M.; Ubasart, Ernest; Leanza, Luigi; Pujals, Míriam; Parella, Teodor; Pavan, Giovanni M.; Ribas, Xavi; von Delius, Max. - In: ANGEWANDTE CHEMIE. - ISSN 1521-3773. - 62:42(2023), pp. 1-6. [10.1002/anie.202309393] | 1-gen-2023 | Luigi LeanzaGiovanni M. Pavan + | Angew Chem Int Ed - 2023 - Steudel - Synthesis of C60 10 CPP‐Catenanes by Regioselective Nanocapsule‐Templated Bingel.pdf |
| Systematic exploration of accessible topologies of cage molecules via minimalistic models / Tarzia, Andrew; Wolpert, Emma H.; Jelfs, Kim E.; Pavan, Giovanni M.. - In: CHEMICAL SCIENCE. - ISSN 2041-6520. - 44:14(2023), pp. 12506-12517. [10.1039/D3SC03991A] | 1-gen-2023 | Tarzia, AndrewPavan, Giovanni M. + | d3sc03991a.pdf |
| TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra / Caruso, Cristina; Cardellini, Annalisa; Crippa, Martina; Rapetti, Daniele; Pavan, Giovanni M.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 158:21(2023). [10.1063/5.0147025] | 1-gen-2023 | Cristina CarusoAnnalisa CardelliniMartina CrippaDaniele RapettiGiovanni M. Pavan | JCP23-AcceptedVersion.pdf; TimeSOAP_JChemPhys-Published_compressed.pdf |
| Unsupervised Data-Driven Reconstruction of Molecular Motifs in Simple to Complex Dynamic Micelles / Cardellini, Annalisa; Crippa, Martina; Lionello, Chiara; Afrose, Syed Pavel; Das, Dibyendu; Pavan, Giovanni M. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. B. - ISSN 1520-5207. - 127:11(2023), pp. 2595-2608. [10.1021/acs.jpcb.2c08726] | 1-gen-2023 | Cardellini, AnnalisaCrippa, MartinaLionello, ChiaraPavan, Giovanni M + | acs.jpcb.2c08726.pdf |