Hydrogen Bond Networks as Optical Probes

Project Information

HyBOP

Grant agreement ID: 101043272

DOI 10.3030/101043272

EC signature date 16 June 2022

Start date 1 November 2022

End date 31 October 2027

Funded under

• European Research Council (ERC)

Total cost € 1 523 488,00

EU contribution € 1 523 488,00

Coordinated by

UNITED NATIONS EDUCATIONAL SCIENTIFIC AND CULTURAL ORGANIZATION
France

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (19)

The Joint Solvation Interaction

Author(s): Ali Hassanali, Colin K. Egan
Published in: Entropy, Issue 26, 2024, ISSN 1099-4300
Publisher: MDPI AG
DOI: 10.3390/e26090749

Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects

Author(s): Mischa Flr, David M. Wilkins, Miguel de la Puente, Damien Laage, Giuseppe Cassone, Ali Hassanali, Sylvie Roke
Published in: Science, Issue 386, 2024, ISSN 0036-8075
Publisher: American Association for the Advancement of Science (AAAS)
DOI: 10.1126/science.ads4369

Solvation thermodynamics from cavity shapes of amino acids

Author(s): Khatereh Azizi; Alessandro Laio; Ali Hassanali
Published in: PNAS Nexus, 2023, ISSN 2752-6542
Publisher: Oxford
DOI: 10.1093/pnasnexus/pgad239

Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same Story? The Case of Liquid Water

Author(s): Edward Danquah Donkor, Alessandro Laio, Ali Hassanali
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/acs.jctc.2c01205

Journal of Chemical Physics

Author(s): Colin K. Egan; Ali Hassanali
Published in: The Journal of Chemical Physics, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.26434/chemrxiv-2023-h11k5

Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method

Author(s): Gonzalo Daz Mirn; Carlos R. Lien-Medrano; Debarshi Banerjee; Uriel N. Morzan; Michael A. Sentef; Ralph Gebauer; Ali Hassanali
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9626
Publisher: ACS
DOI: 10.48550/arxiv.2401.09990

Beyond Local Structures in Critical Supercooled Water through Unsupervised Learning

Author(s): Edward Danquah Donkor, Adu Offei-Danso, Alex Rodriguez, Francesco Sciortino, Ali Hassanali
Published in: The Journal of Physical Chemistry Letters, Issue 15, 2024, ISSN 1948-7185
Publisher: American Chemical Society (ACS)
DOI: 10.1021/acs.jpclett.4c00383

Nature Communications

Author(s): Gonzalo Daz Mirn; Jonathan A. Semelak; Luca Grisanti; lex Rodrguez; Irene Conti; Martina Stella; V. Jayaramakrishnan; Nicola Seriani; Naa Doli; Ivan Rivalta; Marco Garavelli; Daro A. Estrn; Gabriele S. Kaminski Schierle; Mariano C. Gonzlez Lebrero; Ali Hassanali; Uriel N. Morzan
Published in: Nature Communications, 2023, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-023-42874-3

Nature Communications

Author(s): S. Pullanchery; S. Kulik; T. Schnfeldov; C. K. Egan; G. Cassone; A. Hassanali; S. Roke
Published in: Nature Communications, 2024, ISSN 2041-1723
Publisher: Nature Portfolio
DOI: 10.26434/chemrxiv-2023-mx4m7-v2

Zirconium Coordination Chemistry and Its Role in Optimizing Hydroxymate Chelation: Insights from Molecular Dynamics

Author(s): Giulia Sormani, Aruna Korde, Alex Rodriguez, Melissa Denecke, Ali Hassanali
Published in: ACS Omega, Issue 8, 2023, ISSN 2470-1343
Publisher: American Chemical Society (ACS)
DOI: 10.1021/acsomega.3c04083

Revisiting the Enhanced Chemical Reactivity in Water Microdroplets: The Case of a DielsAlder Reaction

Author(s): Ke Gong, Abhijit Nandy, Zhexuan Song, Quan-Song Li, Ali Hassanali, Giuseppe Cassone, Shibdas Banerjee, Jing Xie
Published in: Journal of the American Chemical Society, Issue 146, 2024, ISSN 0002-7863
Publisher: American Chemical Society (ACS)
DOI: 10.1021/jacs.4c09400

Nature Communications

Author(s): Adu Offei Danso, Uriel N Morzan, Alex Rodriguez, Ali Hassanali and Asja Jelic
Published in: Nature Communications, Issue 14, 2023, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-023-37069-9

Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors

Author(s): Gonzalo Daz Mirn, Carlos R. Lien-Medrano, Debarshi Banerjee, Marta Monti, Blint Aradi, Michael A. Sentef, Thomas A. Niehaus, Ali Hassanali
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/acs.jctc.4c01263

Effect of Quantum Delocalization on Temperature Dependent Double Proton Transfer in Molecular Crystals of Terephthalic Acid

Author(s): Unmesh Mondal; Ivan Girotto; Ali Hassanali; Prasenjit Ghosh
Published in: The Journal of Physical Chemistry B, 2023, ISSN 1520-5207
Publisher: ACS
DOI: 10.26434/chemrxiv-2023-b1nr2

Scientific Reports

Author(s): Loos, Sarah A.M; Arbah, Saeed; Rajabpour, Ali; Hassanali, Ali. A; Roldan, Edgar
Published in: Scientific Reports, 2023, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.17863/cam.95145

Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations

Author(s): Cesare Malosso; Natalia Manko; Maria Grazia Izzo; Stefano Baroni; Ali Hassanali
Published in: Proceedings of the National Academy of Sciences, 2024, ISSN 1091-6490
Publisher: National Academy of Sciences
DOI: 10.48550/arxiv.2404.08338

Water SelfDissociation is Insensitive to Nanoscale Environments

Author(s): Solana Di Pino, Yamila A. Perez Sirkin, Uriel N. Morzan, Vernica M. Snchez, Ali Hassanali, Damian A. Scherlis
Published in: Angewandte Chemie, Issue 135, 2023, ISSN 0044-8249
Publisher: Wiley
DOI: 10.1002/ange.202306526

ZundEig: The Structure of the Proton in Liquid Water from Unsupervised Learning

Author(s): Solana Di Pino, Edward Danquah Donkor, Veronica M. Snchez, Alex Rodriguez, Giuseppe Cassone, Damian Scherlis, Ali Hassanali
Published in: The Journal of Physical Chemistry B, Issue 127, 2023, ISSN 1520-6106
Publisher: American Chemical Society (ACS)
DOI: 10.1021/acs.jpcb.3c06078

Aqueous solution chemistry<i>in silico</i>and the role of data-driven approaches

Author(s): Debarshi Banerjee, Khatereh Azizi, Colin K. Egan, Edward Danquah Donkor, Cesare Malosso, Solana Di Pino, Gonzalo Daz Mirn, Martina Stella, Giulia Sormani, Germaine Neza Hozana, Marta Monti, Uriel N. Morzan, Alex Rodriguez, Giuseppe Cassone, Asja Jelic, Damian Scherlis, Ali Hassanali
Published in: Chemical Physics Reviews, Issue 5, 2024, ISSN 2688-4070
Publisher: AIP Publishing
DOI: 10.1063/5.0207567