- “Hibridno modeliranje pobuđenih stanja u inovativnim molekularnim materijalima: od optičkih svojstava do
eksitonske dinamike” HYMO4EXNOMOMA (voditelji), HRZZ  2021-2025

Zbornik sažetaka s konferencije

• Book of Abstracts “Hybrid modeling of (bio-)molecular multiscale phenomena” / Prlj, Antonio; Grisanti, Luca; Ostojić, Tea (ur.). Zagreb: Ruđer Bošković Institute, 2024

  drive.google.comfulir.irb.hr

Izvorni znanstveni rad

• Ostojić, Tea; Ovčar, Juraj; Hassanali, Ali; Grisanti, Luca | Computational investigation of uracil dimers in water and the role of classical potentials // PCCP. Physical chemistry chemical physics, 27 (2025), 11869-11878. doi: 10.1039/d4cp04238g

  doipubs.rsc.orgfulir.irb.hr

• Stolar, Tomislav; Pearce, Ben K.D.; Etter, Martin; Truong, Khai-Nghi; Ostojić, Tea; Krajnc, Andraž; Mali, Gregor; Rossi, Barbara; Molčanov, Krešimir; Lončarić, Ivor et al. | Base-pairing of uracil and 2,6-diaminopurine: from cocrystals to photoreactivity // iScience (Cambridge), 27 (2024), 6; 109894, 13. doi: 10.1016/j.isci.2024.109894

  doichemrxiv.orgfulir.irb.hrwww.sciencedirect.comdx.doi.org

• Ren, Zhilin; Ovčar, Juraj; Leung, Tik Lun; He, Yanling; Li, Yin; Li, Dongyang; Qin, Xinshun; Mo, Hongbo; Yuan, Zhengtian; Bing, Jueming et al. | Increased resistance to photooxidation in Dion-Jacobson lead halide perovskites: Implication for perovskite device stability // Matter, (2024), doi: 10.1016/j.matt.2024.11.031

  doiwww.sciencedirect.comwww.cell.com

• Ferraboschi, Ilaria; Ovčar, Juraj; Vygranenko, Kateryna V.; Yu, Shupei; Minervino, Alfonso; Wrzosek, Antoni; Szewczyk, Adam; Rozza, Riccardo; Magistrato, Alessandra; Belfield, Kevin D. et al. | Neutral rhodol-based dyes expressing localization in mitochondria // Organic & biomolecular chemistry, 22 (2024), 29; 5886-5890. doi: 10.1039/d4ob00252k

  doixlink.rsc.orgpubs.rsc.org

• Górski, Krzysztof; Ostojić, Tea; Banasiewicz, Marzena; Ouellette, Erik T.; Grisanti, Luca; Gryko, Daniel T. | Conversion of Ketones into Blue-Emitting Electron-Deficient Benzofurans // Chemistry : a European journal, 29 (2023), 21; e202203464, 9. doi: 10.1002/chem.202203464

  doidoi.orgchemistry-europe.onlinelibrary.wiley.com

• Ovčar, Juraj ; Grisanti, Luca ; Mladineo, Bruno ; Djurišić, Aleksandra B. ; Popović, Jasminka ; Lončarić, Ivor | Crystal structure prediction of quasi-two-dimensional lead halide perovskites // Physical review. B, 107 (2023), 17; 174109, 12. doi: 10.1103/physrevb.107.174109

  doijournals.aps.orgarxiv.orgfulir.irb.hr

• Leung, Tik Lun ; Ren, Zhilin ; Syed, Ali Asgher ; Grisanti, Luca ; Djurišić, Aleksandra B. ; Popović, Jasminka | Photoinduced Segregation Behavior in 2D Mixed Halide Perovskite: Effects of Light and Heat // ACS energy letters, 7 (2022), 10; 3500-3508. doi: 10.1021/acsenergylett.2c01688

  doipubs.acs.orgfulir.irb.hr

• Ovčar, Juraj ; Leung, Tik Lun ; Grisanti, Luca ; Skoko, Željko ; Vrankić, Martina ; Low, Kam-Hung ; Wang, Shixun ; You, Pei-Ying ; Ahn, Hyeyoung ; Lončarić, Ivor et al. | Mixed Halide Ordering as a Tool for the Stabilization of Ruddlesden–Popper Structures // Chemistry of materials, 34 (2022), 10; 4286-4297. doi: 10.1021/acs.chemmater.1c03815

  doipubs.acs.orgdoi.org

• Liu, Fangzhou ; Qin, Xinshun ; Han, Bing ; Chan, Christopher C. S. ; Ma, Chao ; Leung, Tik Lun ; Chen, Wei ; He, Yanling ; Lončarić, Ivor ; Grisanti, Luca et al. | Enhanced Light Emission Performance of Mixed Cation Perovskite Films—The Effect of Solution Stoichiometry on Crystallization // Advanced optical materials, 9 (2021), 21; 2100393, 8. doi: 10.1002/adom.202100393

  doionlinelibrary.wiley.comdoi.org

• Grisanti, Luca ; Sapunar, Marin ; Hassanali, Ali ; Došlić, Nađa | Toward Understanding Optical Properties of Amyloids: A Reaction Path and Nonadiabatic Dynamics Study // Journal of the American Chemical Society, 142 (2020), 42; 18042-18049. doi: 10.1021/jacs.0c07134

  doipubs.acs.orgdoi.org

• Tam, Ho Won ; Leung, Tik Lun ; Sun, Wenting ; Liu, Fangzhou ; Ma, Chao ; Kam, Chun Sing ; Lončarić, Ivor ; Grisanti, Luca ; Ovčar, Juraj ; Skoko, Željko et al. | Phase control for quasi-2D blue emitters by spacer cation engineering // Journal of Materials Chemistry C, 8 (2020), 11052-11060. doi: 10.1039/d0tc01631d

  doipubs.rsc.orgdoi.orgfulir.irb.hr

• Musumeci, Chiara ; Osella, Silvio ; Ferlauto, Laura ; Niedzialek, Dorota ; Grisanti, Luca ; Bonacchi, Sara ; Jouaiti, Abdelaziz ; Milita, Silvia ; Ciesielski, Artur ; Beljonne, David et al. | Influence of the supramolecular order on the electrical properties of 1D coordination polymers based materials // Nanoscale, 8 (2016), 4; 2386-2394. doi: 10.1039/c5nr07776a

  doi

• Grisanti, Luca ; Pinotsi, Dorothea ; Gebauer, Ralph ; Kaminski Schierle, Gabriele S. ; Hassanali, Ali A. | A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils // PCCP. Physical chemistry chemical physics, 19 (2017), 5; 4030-4040. doi: 10.1039/c6cp07564a

  doi

• Jong, KwangHyok ; Ansari, Narjes ; Grisanti, Luca ; Hassanali, Ali | Understanding the quantum mechanical properties of hydrogen bonds in solvated biomolecules from cluster calculations // Journal of molecular liquids, 263 (2018), 501-509. doi: 10.1016/j.molliq.2018.05.011

  doiwww.sciencedirect.com

• Jong, Kwang Hyok ; Azar, Yavar T. ; Grisanti, Luca ; Stephens, Amberley D. ; Jones, Saul T. E. ; Credgington, Dan ; Kaminski Schierle, Gabriele S. ; Hassanali, Ali | Low energy optical excitations as an indicator of structural changes initiated at the termini of amyloid proteins // PCCP. Physical chemistry chemical physics, 21 (2019), 43; 23931-23942. doi: 10.1039/c9cp04648h

  doipubs.rsc.org

• Ratcliff, Laura E. ; Grisanti, Luca ; Genovese, Luigi ; Deutsch, Thierry ; Neumann, Tobias ; Danilov, Denis ; Wenzel, Wolfgang ; Beljonne, David ; Cornil, Jérôme | Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods // Journal of chemical theory and computation, 11 (2015), 5; 2077-2086. doi: 10.1021/acs.jctc.5b00057

  doi

• Grisanti, Luca ; Olivier, Yoann ; Wang, Linjun ; Athanasopoulos, Stavros ; Cornil, Jérôme ; Beljonne, David | Roles of local and nonlocal electron-phonon couplings in triplet exciton diffusion in the anthracene crystal // Physical review. B, Condensed matter and materials physics, 88 (2013), 3; 035450, 8. doi: 10.1103/physrevb.88.035450

  doi

• Sissa, Cristina ; Calabrese, Valentina ; Cavazzini, Marco ; Grisanti, Luca ; Terenziani, Francesca ; Quici, Silvio ; Painelli, Anna | Tuning the Nature of the Fluorescent State: A Substituted Polycondensed Dye as a Case Study // Chemistry : a European journal, 19 (2012), 3; 924-935. doi: 10.1002/chem.201202154

  doi

• Grisanti, Luca ; Terenziani, Francesca ; Sissa, Cristina ; Cavazzini, Marco ; Rizzo, Fabio ; Orlandi, Simonetta ; Painelli, Anna | Polar Fluorenes and Spirobifluorenes: Fluorescence and Fluorescence Anisotropy Spectra // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 115 (2011), 39; 11420-11430. doi: 10.1021/jp206592s

  doi

• D'Avino, Gabriele ; Grisanti, Luca ; Painelli, Anna ; Guasch, Judith ; Ratera, Imma ; Veciana, Jaume | Cooperativity from electrostatic interactions: understanding bistability in molecular crystals // Crystengcomm, 11 (2009), 10; 2040-2047. doi: 10.1039/b907184a

  doi

• Grisanti, Luca ; Sissa, Cristina ; Terenziani, Francesca ; Painelli, Anna ; Roberto, Dominique ; Tessore, Francesca ; Ugo, Renato ; Quici, Silvio ; Fortunati, Ilaria ; Garbin, Eleonora et al. | Enhancing the efficiency of two-photon absorption by metal coordination // PCCP. Physical chemistry chemical physics, 11 (2009), 41; 9450-9457. doi: 10.1039/b911268e

  doi

• Leung, Tik Lun ; Tam, Ho Won ; Liu, Fangzhou ; Lin, Jingyang ; Ng, Alan Man Ching ; Chan, Wai Kin ; Chen, Wei ; He, Zhubing ; Lončarić, Ivor ; Grisanti, Luca et al. | Mixed Spacer Cation Stabilization of Blue‐Emitting n = 2 Ruddlesden–Popper Organic–Inorganic Halide Perovskite Films // Advanced optical materials, 8 (2019), 4; 1901679, 11. doi: 10.1002/adom.201901679

  doionlinelibrary.wiley.comdoi.orgfulir.irb.hr

• Qaisrani, Muhammad Nawaz ; Grisanti, Luca ; Gebauer, Ralph ; Hassanali, Ali | Structural and dynamical heterogeneities at glutamine–water interfaces // PCCP. Physical chemistry chemical physics, 21 (2019), 29; 16083-16094. doi: 10.1039/c9cp02259g

  doipubs.rsc.org

• Guasch, Judith ; Grisanti, Luca ; Jung, Stefan ; Morales, Dayana ; D’Avino, Gabriele ; Souto, Manuel ; Fontrodona, Xavier ; Painelli, Anna ; Renz, Franz ; Ratera, Imma et al. | Bistability of Fc-PTM-Based Dyads: The Role of the Donor Strength // Chemistry of materials, 25 (2013), 5; 808-814. doi: 10.1021/cm400147p

  doi

• Todescato, F. ; Fortunati, I. ; Carlotto, S. ; Ferrante, C. ; Grisanti, L. ; Sissa, C. ; Painelli, A. ; Colombo, A. ; Dragonetti, C. ; Roberto, D. | Dimers of polar chromophores in solution: role of excitonic interactions in one- and two-photon absorption properties // PCCP. Physical chemistry chemical physics, 13 (2011), 23; 11099-11109. doi: 10.1039/c0cp02736g

  doi

• Guasch, Judith ; Grisanti, Luca ; Lloveras, Vega ; Vidal-Gancedo, José ; Souto, Manuel ; Morales, Dayana C. ; Vilaseca, Marta ; Sissa, Cristina ; Painelli, Anna ; Ratera, Imma et al. | Induced Self-Assembly of a Tetrathiafulvalene-Based Open-Shell Dyad through Intramolecular Electron Transfer // Angewandte Chemie. International edition, 51 (2012), 44; 11024-11028. doi: 10.1002/anie.201203448

  doi

• Grisanti, Luca ; D’Avino, Gabriele ; Painelli, Anna ; Guasch, Judith ; Ratera, Imma ; Veciana, Jaume | Essential State Models for Solvatochromism in Donor−Acceptor Molecules: The Role of the Bridge // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 113 (2009), 14; 4718-4725. doi: 10.1021/jp809771d

  doi

• Döbbelin, Markus ; Ciesielski, Artur ; Haar, Sébastien ; Osella, Silvio ; Bruna, Matteo ; Minoia, Andrea ; Grisanti, Luca ; Mosciatti, Thomas ; Richard, Fanny ; Prasetyanto, Eko Adi et al. | Light-enhanced liquid-phase exfoliation and current photoswitching in graphene–azobenzene composites // Nature communications, 7 (2016), 1; 11090, 10. doi: 10.1038/ncomms11090

  doi

• Guasch, Judith ; Grisanti, Luca ; Souto, Manuel ; Lloveras, Vega ; Vidal-Gancedo, José ; Ratera, Imma ; Painelli, Anna ; Rovira, Concepció ; Veciana, Jaume | Intra- and Intermolecular Charge Transfer in Aggregates of Tetrathiafulvalene-Triphenylmethyl Radical Derivatives in Solution // Journal of the American Chemical Society, 135 (2013), 18; 6958-6967. doi: 10.1021/ja400281b

  doi

• Jong, KwangHyok ; Grisanti, Luca ; Hassanali, Ali | Hydrogen Bond Networks and Hydrophobic Effects in the Amyloid β30–35 Chain in Water: A Molecular Dynamics Study // Journal of chemical information and modeling, 57 (2017), 7; 1548-1562. doi: 10.1021/acs.jcim.7b00085

  doi

• Rusishvili, Mariami ; Grisanti, Luca ; Laporte, Sara ; Micciarelli, Marco ; Rosa, Marta ; Robbins, Rebecca J. ; Collins, Tom ; Magistrato, Alessandra ; Baroni, Stefano | Unraveling the molecular mechanisms of color expression in anthocyanins // PCCP. Physical chemistry chemical physics, 21 (2019), 17; 8757-8766. doi: 10.1039/c9cp00747d

  doipubs.rsc.org

• D’Avino, Gabriele ; Grisanti, Luca ; Guasch, Judith ; Ratera, Imma ; Veciana, Jaume ; Painelli, Anna | Bistability in Fc-PTM Crystals: The Role of Intermolecular Electrostatic Interactions // Journal of the American Chemical Society, 130 (2008), 36; 12064-12072. doi: 10.1021/ja803049g

  doi

• Pinotsi, Dorothea ; Grisanti, Luca ; Mahou, Pierre ; Gebauer, Ralph ; Kaminski, Clemens F. ; Hassanali, Ali ; Kaminski Schierle, Gabriele S. | Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures // Journal of the American Chemical Society, 138 (2016), 9; 3046-3057. doi: 10.1021/jacs.5b11012

  doi

• Girlando, Alberto ; Grisanti, Luca ; Masino, Matteo ; Bilotti, Ivano ; Brillante, Aldo ; Della Valle, Raffaele G. ; Venuti, Elisabetta | Peierls and Holstein carrier-phonon coupling in crystalline rubrene // Physical review. B, Condensed matter and materials physics, 82 (2010), 3; 035208, 8. doi: 10.1103/physrevb.82.035208

  doi

Prošireni sažetak izlaganja sa skupa

• Popović, Jasminka ; Djurišić, Aleksandra, Lončarić, Ivor ; Grisanti, Luca | 2D and quasi 2D perovskites // Book of Abstract of workshop on solar energy materails. | 2019. str. 14-15

Sažetak izlaganja sa skupa

• Ostojić, Tea; Gunde, Miha; Grisanti, Luca | Enhanced Sampling of Nucleobase Assemblies in Water: Extracting Structural Motifs From Simulations // Computational Chemistry Day 2022 : book of abstracts. | Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2022. str. 38-38

• Ostojić, Tea; Grisanti, Luca | Interactions in nucleobase assemblies in water: a methodological study on uracil dimer // VI. simpozij supramolekulske kemije : knjiga sažetaka / VI. simpozij supramolekulske kemije : knjiga sažetaka = Supramolecular Chemistry 2023 : Book of abstracts / Frkanec, Leo; Namjesnik, Danijel; Tomišić, Vladislav (ur.). | Zagreb: Institut Ruđer Bošković, 2023. str. 22-22

• Ostojic, Tea ; Gunde, Miha ; Grisanti, Luca | Enhanced sampling of nucleobase assemblies in water: extracting structural motifs from simulations // PSI-K 2022 abstracts book. | 2022. str. 95-95

  drive.google.com

• Ostojić, Tea ; Stolar, Tomislav ; Užarević, Krunoslav ; Meštrović, Ernest ; Grisanti, Luca | Hydrogen Bonding vs. π-stacking Interactions in Nucleobase Assemblies via Enhanced-Sampling MD // 12th European Symposium on Computing π-conjugated Compounds : Book of Abstracts. | 2022. str. 49-49

• Ostojić, Tea ; Stolar, Tomislav ; Užarević, Krunoslav ; Meštrović, Ernest ; Grisanti, Luca | Nucleobase Assemblies via Enhanced- sampling MD: Understanding Biological Matter From Its Molecular Building Blocks / Samoudruživanje nukleinskih baza poboljšanim uzorkovanjem MD: razumijevanje biološke tvari iz perspektive molekulskih gradivnih blokova // Simpozij studenata doktorskih studija PMF-a : knjiga sažetaka = 6th Faculty of Science PhD student symposium. | Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2022. str. 278-279

  www.pmf.unizg.hr

• Popović, Jasminka ; Djurišić, Aleksandra ; Lončarić, Ivor ; Grisanti, Luca ; Vrankić, Martina ; Skoko, Željko. | 2D layered hybrid inorganic-organic perovskites for advanced light emitting applications // Book of Abstract of 5th Conference of Serbian Ceramic Society. | Beograd: Institut za multidisciplinarna istraživanja, 2019. str. 27-27

  opentechnicum.com

• Popović, Jasminka ; Djurišić, Aleksandra ; Lončarić, Ivor ; Grisanti, Luca ; Vrankić, Martina ; Skoko, Željko | From rational structural design to enhanced efficiency and stability of light-emitting diodes: 2D and quasi 2D hybrid perovskites // Book of abstracts of 26th Croatian meeting of chemists and chemical engineers. | 2019. str. 23-23

Neobjavljeni prilog sa skupa

• Ostojić, Tea; Grisanti, Luca | Interactions in nucleobase assemblies in water: a methodological study on uracil dimer // 14th Symposium on Computing Pi-Conjugated Compounds | Donostia-San Sebastián, Španjolska, 08.02.2024-09.02.2024

  e.pcloud.link

• Stolar, Tomislav ; Etter, Martin ; Krajnc, Andraž ; Mali, Gregor ; Rossi, Barbara ; Lončarić, Ivor ; Molčanov, Krešimir ; Đilović, Ivica ; Grisanti, Luca ; Meštrović, Ernest et al. | The Emergence of Prebiotic Molecular Recognition Patterns on a Nucleobase Level // IV. simpozij supramolekulske kemije (SupramolChem2021) | Zagreb, Hrvatska, 10.12.2021-10.12.2021

Rukopis

• Stephens, Amberley D. ; Qaisrani, Muhammad Nawaz ; Ruggiero, Michael T. ; Jones, Saul T.E. ; Poli, Emiliano ; Bond, Andrew D. ; Woodhams, Philippa J. ; Kleist, Elyse M. ; Grisanti, Luca ; Gebauer, Ralph et al. | Intrinsic fluorescence in non-aromatic peptide structures is induced by collective vibrations, charge reorganisation and short hydrogen bonds, as shown in a new glutamine-related structure // BiorXiv, 2020

  www.biorxiv.org