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View the latest research published by CMSP scientists.

Journal article
2026
Hydrogen-bond donor–acceptor imbalance in low-frequency terahertz water spectra
The Journal of Chemical Physics (2026)
Lilian Najm Alsayed | Florian Pabst | Giuseppe Cassone | Ali Hassanali | Fabio Novelli
Journal article
2026
Mapping Collective Electron-Density Rearrangements at Oil–Water Interfaces Using Optimal Transport
Journal of Chemical Theory and Computation (2026)
Gabriele Amante | Klaudia Mráziková | Gabriele Centi | Sylvie Roke | Ali Hassanali | Giuseppe Cassone
Preprint
2026
Transferable machine learning of excited-state dynamics with extremal pooling
Cesare Malosso | Wei Bin How | Gonzalo Díaz Mirón | Ali Hassanali | Michele Ceriotti
Journal article
2026
Machine Learning the Nonradiative Decay Modes in Photochemical Processes
Journal of Chemical Theory and Computation (2026)
Debarshi Banerjee | Gonzalo Díaz Mirón | Alex Rodriguez | Ali Hassanali
Journal article
2026
Anomalously fast transport in nonintegrable lattice gauge theories
Physical Review B (2026)
Devendra Singh Bhakuni | Roberto Verdel | Jean-Yves Desaules | Maksym Serbyn | Marko Ljubotina | Marcello Dalmonte
Preprint
2026
Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Leon Huet | Vittorio Del Tatto | Debarshi Banerjee | Alessandro Laio | Ali A. Hassanali
Preprint
2026
Unraveling the Emergence of Slow Dynamics in U(1) Lattice Gauge Theories
Riccardo Andreoni | Zala Lenarčič | Zeno Bacciconi | Antonello Scardicchio | Marcello Dalmonte | Devendra Singh Bhakuni
Preprint
2026
Reinterpreting ultrafast experiments on supercooled water: Glass transition versus liquid-liquid criticality
Florian Pabst | Ali Hassanali
Preprint
2026
Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Leon Huet | Vittorio Del Tatto | Debarshi Banerjee | Alessandro Laio | Ali A. Hassanali
Journal article
2026
Complexity of Quantum Trajectories
PRX Quantum (2026)
Luca Lumia | Emanuele Tirrito | Mario Collura | Fabian H. L. Essler | Rosario Fazio
Journal article
2026
Hydrogen Detachment in Diprotic Aromatics: O–H versus N–H Photodissociation in m-Aminophenol
The Journal of Physical Chemistry Letters (2026)
Facundo Tarasi | Gonzalo Díaz Mirón | Debarshi Banerjee | Damián A. Scherlis
Preprint
2026
Pulling strings in real time: flux tube dynamics in (2+1)-d $\mathbb{Z}_2$-Higgs Gauge Theories
Zeno Bacciconi | Martina Frau | Luca Tagliacozzo | Michele Caselle | Marcello Dalmonte

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All publications
Journal article
2024
Optimizing Performance of Quantum Operations with Non-Markovian Decoherence: The Tortoise or the Hare?
Physical Review Letters (2024)
Eoin P. Butler | Gerald E. Fux | Carlos Ortega-Taberner | Brendon W. Lovett | Jonathan Keeling | Paul R. Eastham
Journal article
2024
Measurement-induced transitions beyond Gaussianity: A single particle description
Rosario Fazio
Preprint
2024
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Cesare Malosso | Natalia Manko | Maria Grazia Izzo | Stefano Baroni | Ali Hassanali
Preprint
2024
Nonstabilizerness via matrix product states in the Pauli basis
Poetri Sonya Tarabunga | Emanuele Tirrito | Mari Carmen Bañuls | Marcello Dalmonte
Journal article
2024
Principal component analysis of absorbing state phase transitions
Physical Review E (2024)
Cristiano Muzzi | Ronald Santiago Cortes | Devendra Singh Bhakuni | Asja Jelić | Andrea Gambassi | Marcello Dalmonte | Roberto Verdel
Journal article
2024
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method
Journal of Chemical Theory and Computation (2024)
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel N. Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Preprint
2024
Non-stabilizerness versus entanglement in matrix product states
M. Frau | P. S. Tarabunga | M. Collura | M. Dalmonte | E. Tirrito
Journal article
2024
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Proceedings of the National Academy of Sciences (2024)
Cesare Malosso | Natalia Manko | Maria Grazia Izzo | Stefano Baroni | Ali Hassanali
Preprint
2024
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel N. Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Preprint
2024
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee | Khatereh Azizi | Colin K. Egan | Edward Danquah Donkor | Cesare Malosso | Solana Di Pino | Gonzalo Diaz Miron | Martina Stella | Giulia Sormani | Germaine Neza Hozana | Marta Monti | Uriel N. Morzan ...
Preprint
2024
Beyond Local Structures In Critical Supercooled Water Through Unsupervised Learning
Edward Danquah Donkor | Adu Offei-Danso | Alex Rodriguez | Francesco Sciortino | Ali Hassanali
Journal article
2024
The Role of Water Molecules on Polaron Behavior at Rutile (110) Surface: A Constrained Density Functional Theory Study
The Journal of Physical Chemistry Letters (2024)
Yun-Bo Li | Rutong Si | Bo Wen | Xiao-Lin Wei | Nicola Seriani | Wen-Jin Yin | Ralph Gebauer
Journal article
2024
Biaxial compressive strain enhances calcium binding and mobility on two-dimensional Sc2C: a density functional theory investigation
Physical Chemistry Chemical Physics (2024)
Darwin B. Putungan | Christian Loer T. Llemit | Alexandra B. Santos-Putungan | Roland V. Sarmago | Ralph Gebauer
Journal article
2024
How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH3
Physical Chemistry Chemical Physics (2024)
Hua-Jian Tan | Rutong Si | Xi-Bo Li | Zhen-Kun Tang | Xiao-Lin Wei | Nicola Seriani | Wen-Jin Yin | Ralph Gebauer
Preprint
2024
Nonstabilizerness via matrix product states in the Pauli basis
Poetri Sonya Tarabunga | Emanuele Tirrito | Mari Carmen Bañuls | Marcello Dalmonte
Journal article
2024
Nonstabilizerness via Matrix Product States in the Pauli Basis
Physical Review Letters (2024)
Poetri Sonya Tarabunga | Emanuele Tirrito | Mari Carmen Bañuls | Marcello Dalmonte
Journal article
2024
Beyond Local Structures in Critical Supercooled Water through Unsupervised Learning
The Journal of Physical Chemistry Letters (2024)
Edward Danquah Donkor | Adu Offei-Danso | Alex Rodriguez | Francesco Sciortino | Ali Hassanali
Journal article
2024
Tailoring Magnetic Anisotropy in Ultrathin Cobalt by Surface Carbon Chemistry
Advanced Electronic Materials (2024)
Carlo Alberto Brondin | Sukanya Ghosh | Saikat Debnath | Francesca Genuzio | Pietro Genoni | Matteo Jugovac | Stefano Bonetti | Nadia Binggeli | Nataša Stojić | Andrea Locatelli | Tevfik Onur Menteş
Preprint
2024
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel N. Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Journal article
2024
Measurement induced transitions in non-Markovian free fermion ladders
SciPost Physics Core (2024)
Mikheil Tsitsishvili | Dario Poletti | Marcello Dalmonte | Giuliano Chiriacò
Journal article
2024
Topological Kolmogorov complexity and the Berezinskii-Kosterlitz-Thouless mechanism
Physical Review E (2024)
Vittorio Vitale | Tiago Mendes-Santos | Alex Rodriguez | Marcello Dalmonte
Journal article
2023
β-Bi2O3-Bi2WO6 Nanocomposite Ornated with meso-Tetraphenylporphyrin: Interfacial Electrochemistry and Photoresponsive Detection of Nanomolar Hexavalent Cr
Inorganic Chemistry (2023)
Pal, S. | Mahamiya, V. | Ray, P. | Sarkar, A. | Sultana, F. | Adhikary, B. | Chakraborty, B. | Show, B.
Journal article
2023
Lithium decorated Ѱ-graphene as a potential hydrogen storage material: Density functional theory investigations
International Journal of Hydrogen Energy (2023)
Dewangan, J. | Mahamiya, V. | Shukla, A. | Chakraborty, B.
Preprint
2023
Potential reversible hydrogen storage in Li-decorated carbon allotrope PAI-Graphene: A first-principles study
Vikram Mahamiya | Alok Shukla | Brahmananda Chakraborty
Preprint
2023
Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters
Vikram Mahamiya | Pritam Bhattacharyya | Alok Shukla
Journal article
2023
Fluctuations and stability of a fast-driven Otto cycle
Rosario Fazio
Journal article
2023
Full counting statistics as probe of measurement-induced transitions in the quantum Ising chain
SciPost Physics (2023)
Emanuele Tirrito | Alessandro Santini | Rosario Fazio | Mario Collura
Journal article
2023
Reversible hydrogen adsorption in Ti-functionalized porous holey graphyne: Insights from first-principles calculation
Energy Storage (2023)
Dewangan, J. | Mahamiya, V. | Shukla, A. | Chakraborty, B.
Journal article
2023
β-Bi2O3–Bi2WO6 Nanocomposite Ornated with meso-Tetraphenylporphyrin: Interfacial Electrochemistry and Photoresponsive Detection of Nanomolar Hexavalent Cr
Inorganic Chemistry (2023)
Sunanda Pal | Vikram Mahamiya | Purbali Ray | Abhimanyu Sarkar | Farhin Sultana | Bibhutosh Adhikary | Brahmananda Chakraborty | Bibhutibhushan Show
Journal article
2023
Defect-driven tunable electronic and optical properties of two-dimensional silicon carbide
ArXiv (2023)
Singh, Arushi | Mahamiya, Vikram | Shukla, Alok

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