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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
2023
Self-doped p–n junctions with high carrier concentration in 2D GaN/MoSSe heterostructures: a first-principles study
Journal of Materials Chemistry A (2023)
Dawei Deng | Rutong Si | Bo Wen | Nicola Seriani | Xiao-Lin Wei | Wen-Jin Yin | Ralph Gebauer
Journal article
2023
The Oxygen Evolution Reaction at MoS2 Edge Sites: The Role of a Solvent Environment in DFT-Based Molecular Simulations
Molecules (2023)
Estefania German | Ralph Gebauer
Journal article
2023
Investigation of the effect of thermal annealing of Ni-cobaltite nanoparticles on their structure, electronic properties and performance as catalysts for the total oxidation of dimethyl ether
Catalysis Science & Technology (2023)
Daniel Onana Mevoa | Stephane Kenmoe | Muhammad Waqas | Dick Hartmann Douma | Daniel Manhouli Daawe | Katia Nchimi Nono | Ralph Gebauer | Patrick Mountapmbeme Kouotou
Journal article
2023
Zirconium Coordination Chemistry and Its Role in Optimizing Hydroxymate Chelation: Insights from Molecular Dynamics
ACS Omega (2023)
Giulia Sormani | Aruna Korde | Alex Rodriguez | Melissa Denecke | Ali Hassanali
Preprint
2023
Anatomy of the eigenstates distribution: a quest for a genuine multifractality
Anton Kutlin | Ivan M. Khaymovich
Preprint
2023
Diagrammatic method for many-body non-Markovian dynamics: memory effects and entanglement transitions
Giuliano Chiriacò | Mikheil Tsitsishvili | Dario Poletti | Rosario Fazio | Marcello Dalmonte
Journal article
2023
Free energy decompositions illuminate synergistic effects in interfacial binding thermodynamics of mixed surfactant systems
The Journal of Chemical Physics (2023)
Colin K. Egan | Ali Hassanali
Preprint
2023
Many-body magic via Pauli-Markov chains -- from criticality to gauge theories
Poetri Sonya Tarabunga | Emanuele Tirrito | Titas Chanda | Marcello Dalmonte
Journal article
2023
ZundEig: The Structure of the Proton in Liquid Water from Unsupervised Learning
The Journal of Physical Chemistry B (2023)
Solana Di Pino | Edward Danquah Donkor | Veronica M. Sánchez | Alex Rodriguez | Giuseppe Cassone | Damian Scherlis | Ali Hassanali
Preprint
2023
Non-parametric learning critical behavior in Ising partition functions: PCA entropy and intrinsic dimension
Rajat K. Panda | Roberto Verdel | Alex Rodriguez | Hanlin Sun | Ginestra Bianconi | Marcello Dalmonte
Preprint
2023
Network science Ising states of matter
Hanlin Sun | Rajat Kumar Panda | Roberto Verdel | Alex Rodriguez | Marcello Dalmonte | Ginestra Bianconi
Journal article
2023
Non-parametric learning critical behavior in Ising partition functions: PCA entropy and intrinsic dimension
Rajat K. Panda | Roberto Verdel | Alex Rodriguez | Hanlin Sun | Ginestra Bianconi | Marcello Dalmonte
Preprint
2023
Network science Ising states of matter
Hanlin Sun | Rajat Kumar Panda | Roberto Verdel | Alex Rodriguez | Marcello Dalmonte | Ginestra Bianconi
Preprint
2023
Emergence of non-Abelian SU(2) invariance in Abelian frustrated fermionic ladders
Bachana Beradze | Mikheil Tsitsishvili | Emanuele Tirrito | Marcello Dalmonte | Titas Chanda | Alexander Nersesyan
Journal article
2023
Examining the origins of observed terahertz modes from an optically pumped atomistic model protein in aqueous solution
PNAS Nexus (2023)
Khatereh Azizi | Matteo Gori | Uriel Morzan | Ali Hassanali | Philip Kurian | P Fratzl
Journal article
2023
Diverging conformations guide dipeptide self-assembly into crystals or hydrogels
Chem. Commun. (2023)
Monti, Marta | Scarel, Erica | Hassanali, Ali A. | Stener, Mauro | Marchesan, Silvia
Preprint
2023
Classification and emergence of quantum spin liquids in chiral Rydberg models
Poetri Sonya Tarabunga | Giuliano Giudici | Titas Chanda | Marcello Dalmonte
Journal article
2023
Solvation thermodynamics from cavity shapes of amino acids
PNAS Nexus (2023)
Khatereh Azizi | Alessandro Laio | Ali Hassanali | D Ramkrishna
Preprint
2023
Measurement induced transitions in non-Markovian free fermion ladders
Mikheil Tsitsishvili | Dario Poletti | Marcello Dalmonte | Giuliano Chiriacò
Preprint
2023
Data-driven discovery of relevant information in quantum simulators
R. Verdel | V. Vitale | R. K. Panda | E. D. Donkor | A. Rodriguez | S. Lannig | Y. Deller | H. Strobel | M. K. Oberthaler | M. Dalmonte
Journal article
2023
Water Self‐Dissociation is Insensitive to Nanoscale Environments
Angewandte Chemie International Edition (2023)
Solana Di Pino | Yamila Perez Sirkin | Uriel N. Morzan | Veronica M. Sanchez | Ali Hassanali | Damian A. Scherlis
Preprint
2023
Many-body magic via Pauli-Markov chains -- from criticality to gauge theories
Poetri Sonya Tarabunga | Emanuele Tirrito | Titas Chanda | Marcello Dalmonte
Journal article
2023
Effect of Quantum Delocalization on Temperature Dependent Double Proton Transfer in Molecular Crystals of Terephthalic Acid
The Journal of Physical Chemistry B (2023)
Unmesh Mondal | Ivan Girotto | Ali Hassanali | Prasenjit Ghosh
Preprint
2023
First-order photon condensation in magnetic cavities: A two-leg ladder model
Zeno Bacciconi | Gian Marcello Andolina | Titas Chanda | Giuliano Chiriacò | Marco Schiró | Marcello Dalmonte
Journal article
2023
Tensor network simulation of chains of non-Markovian open quantum systems
Physical Review Research (2023)
Gerald E. Fux | Dainius Kilda | Brendon W. Lovett | Jonathan Keeling
Preprint
2023
Many-body magic via Pauli-Markov chains -- from criticality to gauge theories
Poetri Sonya Tarabunga | Emanuele Tirrito | Titas Chanda | Marcello Dalmonte
Journal article
2023
Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory
Crystals (2023)
Ralph Gebauer
Preprint
2023
Complexity of spin configurations dynamics due to unitary evolution and periodic projective measurements
Heitor P. Casagrande | Bo Xing | Marcello Dalmonte | Alex Rodriguez | Vinitha Balachandran | Dario Poletti
Journal article
2023
Emergence of non-Abelian SU(2) invariance in Abelian frustrated fermionic ladders
Physical Review B (2023)
Bachana Beradze | Mikheil Tsitsishvili | Emanuele Tirrito | Marcello Dalmonte | Titas Chanda | Alexander Nersesyan
Journal article
2023
Charge Kondo circuit as a detector for electron-electron interactions in a Luttinger liquid
Physical Review B (2023)
T. K. T. Nguyen | A. V. Parafilo | H. Q. Nguyen | M. N. Kiselev

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