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View the latest research published by CMSP scientists.

Preprint
2026
Quantum nuclear and band-dispersion effects recover near-UV absorption in short-hydrogen-bonded organic crystals
Jonas Hänseroth | Max Großmann | Malte Grunert | Ali Hassanali | Erich Runge | Christian Dreßler | Muhammad Nawaz Qaisrani
Journal article
2026
Generalized stochastic spin-wave theory for open quantum spin systems
Physical Review B (2026)
Zejian Li | Anna Delmonte | Rosario Fazio
Preprint
2026
Investigating causality between principal components in protein dynamics
Debarshi Banerjee | Ali Hassanali | Alessandro Laio
Journal article
2026
Good Practices for Simulation Studies Published in The Journal of Physical Chemistry B
The Journal of Physical Chemistry B (2026)
Christophe Chipot | Jiali Gao | Benoît Roux | Ali A. Hassanali | Barbara Kirchner | Joan-Emma Shea
Journal article
2026
Entanglement Transition in Unitary System-Bath Dynamics
Physical Review Letters (2026)
Bo Xing | Giuliano Chiriacò | Paola Cappellaro | Rosario Fazio | Dario Poletti
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
Computational Sciences from Africa and the African Diaspora
The Journal of Physical Chemistry C (2026)
Ali A Hassanali
Journal article
2026
Current precision in interacting hybrid normal-superconducting systems
Physical Review B (2026)
Nahual Sobrino | Fabio Taddei | Rosario Fazio | Michele Governale
Preprint
2026
Machine learning the non-radiative decay modes in photochemical processes
Debarshi Banerjee | Gonzalo Díaz Mirón | Alex Rodriguez | Ali Hassanali
Preprint
2026
Beyond the Virial Expansion: Microscopic Origins of Partial Molar Volumes in LiCl Solutions
Chun-Ting Lin | Diganta Dasgupta | Tinglu Yang | Cesare Malosso | Giulia Sormani | Colin Egan | Giovanni Bussi | Ali Hassanali | Paul S. Cremer
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
Glassy Arrest Behind the Apparent Second Liquid in Water
Florian Pabst | Ali Hassanali

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All publications
Journal article
2022
Scandium decorated C24 fullerene as high capacity reversible hydrogen storage material: Insights from density functional theory simulations
Applied Surface Science (2022)
Vikram Mahamiya
Journal article
2022
Potential reversible hydrogen storage in Li-decorated carbon allotrope PAI-Graphene: A first-principles study
International Journal of Hydrogen Energy (2022)
Vikram Mahamiya | Vikram Mahamiya | Alok Shukla | Brahmananda Chakraborty
Journal article
2022
Prediction of a novel 2D porous boron nitride material with excellent electronic, optical and catalytic properties
Physical Chemistry Chemical Physics (2022)
Vikram Mahamiya
Journal article
2022
Influence of compressive strain on the hydrogen storage capabilities of graphene: a density functional theory study
Bulletin of Materials Science (2022)
Mahamiya, V. | Shukla, A. | Garg, N. | Chakraborty, B.
Journal article
2022
Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations
Journal of Alloys and Compounds (2022)
Vikram Mahamiya
Journal article
2022
Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet
ArXiv (2022)
Mahamiya, Vikram | Shukla, Alok | Chakraborty, Brahmananda
Journal article
2022
Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters
ACS Omega (2022)
Vikram Mahamiya | Pritam Bhattacharyya | Alok Shukla
Journal article
2022
High-capacity reversible hydrogen storage in scandium decorated holey graphyne: Theoretical perspectives
International Journal of Hydrogen Energy (2022)
Vikram Mahamiya
Journal article
2022
Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study
Journal of Physics D: Applied Physics (2022)
Mahamiya, V. | Dewangan, J. | Shukla, A. | Chakraborty, B.
Journal article
2022
Influence of Defects on the Valley Polarization Properties of Monolayer MoS2 Grown by Chemical Vapor Deposition
ArXiv (2022)
Mujeeb, Faiha | Chakrabarti, Poulab | Mahamiya, Vikram | Shukla, Alok | Dhar, Subhabrata
Journal article
2022
TD-DFT modeling of electronic spectra of biliverdins in different environments
International Journal of Quantum Chemistry (2022)
Gonzalo Díaz Mirón | Darío A. Estrin | Sara Elizabeth Bari | Mariano Camilo González Lebrero
Preprint
2022
Tensor network simulation of chains of non-Markovian open quantum systems
Gerald E. Fux | Dainius Kilda | Brendon W. Lovett | Jonathan Keeling
Journal article
2022
Using the Environment to Understand non-Markovian Open Quantum Systems
Quantum (2022)
Gerald Fux
Journal article
2022
Heat Conductance Oscillations in Two Weakly Connected Charge Kondo Circuits
Communications in Physics (2022)
Thanh Thi Kim Nguyen | Mikhail Kiselev
Journal article
2022
Thermoelectrics of a two-channel charge Kondo circuit: Role of electron-electron interactions in a quantum point contact
Physical Review B (2022)
A. V. Parafilo | T. K. T. Nguyen | M. N. Kiselev
Journal article
2022
Multistage Kondo effect in a multiterminal geometry: A modular quantum interferometer
ArXiv (2022)
Karki, D. B | Pavlov, Andrei I | Kiselev, Mikhail N
Journal article
2022
Entanglement Hamiltonians: From Field Theory to Lattice Models and Experiments
Annalen der Physik (2022)
Marcello Dalmonte | Viktor Eisler | Marco Falconi | Benoît Vermersch
Preprint
2022
Elastic stripes formation at electronic transitions
Giuliano Chiriacò | Andrew J. Millis
Journal article
2022
Correlation engineering via nonlocal dissipation
Physical Review Research (2022)
Seetharam, K. | Lerose, A. | Fazio, R. | Marino, J.
Journal article
2022
Optimal quantum annealing: A variational shortcut-to-adiabaticity approach
Physical Review A (2022)
Passarelli, G. | Fazio, R. | Lucignano, P.
Journal article
2022
Statistical physics of inhomogeneous transport: Unification of diffusion laws and inference from first-passage statistics.
Physical review. E (2022)
Belousov R | Hassanali A | Roldán É
Journal article
2022
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Journal of Chemical Theory and Computation (2022)
Martina Stella | Kritam Thapa | Luigi Genovese | Laura E. Ratcliff
Journal article
2022
Probing disorder in 2CzPN using core and valence states
Physical Chemistry Chemical Physics (2022)
Nathalie K. Fernando | Martina Stella | William Dawson | Takahito Nakajima | Luigi Genovese | Anna Regoutz | Laura E. Ratcliff
Journal article
2022
Hematite surfaces: Band bending and local electronic states
Physical Review Materials (2022)
Ralph Gebauer | S. Rostami | N. Seriani | R. Gebauer
Journal article
2022
Oxygen vacancy suppress room temperature ferromagnetism of p-type Cu doped ZnO: Synthesis and density functional theory
Micro and Nanostructures (2022)
Ralph Gebauer | Hassan Ahmoum | Guojian Li | Mourad Boughrara | Ralph Gebauer | Mohd Sukor Su'ait | Karim Tanji | Mohamed Kerouad | Qiang Wang
Journal article
2022
Blue and black phosphorene on metal substrates: a density functional theory study
Journal of Physics: Condensed Matter (2022)
Abhishek K Adak | Devina Sharma | Shobhana Narasimhan
Preprint
2022
Entanglement Hamiltonians: from field theory, to lattice models and experiments
M. Dalmonte | V. Eisler | M. Falconi | B. Vermersch
Preprint
2022
Critical light-matter entanglement at cavity mediated phase transition
Giuliano Chiriacò | Marcello Dalmonte | Titas Chanda
Preprint
2022
Phase diagram of Rydberg-dressed atoms on two-leg triangular ladders
Pierre Fromholz | Mikheil Tsitsishvili | Matteo Votto | Marcello Dalmonte | Alexander Nersesyan | Titas Chanda
Preprint
2022
The Negativity Hamiltonian: An operator characterization of mixed-state entanglement
Sara Murciano | Vittorio Vitale | Marcello Dalmonte | Pasquale Calabrese

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