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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

Preprint

2016

A well-scaling natural orbital theory

Ralph Gebauer | Morrel H. Cohen | Roberto Car

Preprint

2016

Laughlin-like states in bosonic and fermionic atomic synthetic ladders

Marcello Calvanese Strinati | Eyal Cornfeld | Davide Rossini | Simone Barbarino | Marcello Dalmonte | Rosario Fazio | Eran Sela | Leonardo Mazza

Journal article

2016

Coupled multiple-mode theory for s +/- pairing mechanism in iron based superconductors

Scientific Reports (2016)

Kiselev, M. N. | Efremov, D. V. | Drechsler, S. L. | van den Brink, Jeroen | Kikoin, K.

Journal article

2016

Grassmannization of classical models

ArXiv (2016)

Pollet, Lode | N. Kiselev, Mikhail | V. Prokof'ev, Nikolay | V. Svistunov, Boris

Journal article

2016

Spin-mediated photomechanical coupling of a nanoelectromechanical shuttle

ArXiv (2016)

V. Parafilo, A. | I. Kulinich, S. | Y. Gorelik, L. | N. Kiselev, M. | I. Shekhter, R. | Jonson, M.

Journal article

2016

U(1) and SU(2) quantum dissipative systems: the Caldeira-Leggett Versus Ambegaokar-Eckern-Schon approaches

Journal of Experimental and Theoretical Physics (2016)

Shnirman, A. | Saha, A. | Burmistrov, I. S. | Kiselev, M. N. | Altland, A. | Gefen, Y.

Journal article

2016

Water Determines the Structure and Dynamics of Proteins.

Chemical reviews (2016)

Bellissent-Funel MC | Hassanali A | Havenith M | Henchman R | Pohl P | Sterpone F | van der Spoel D | Xu Y | Garcia AE

Journal article

2016

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water.

Journal of chemical theory and computation (2016)

Gasparotto P | Hassanali AA | Ceriotti M

Journal article

2016

Characterizing the local solvation environment of OH(-) in water clusters with AIMD.

The Journal of chemical physics (2016)

Crespo Y | Hassanali A

Journal article

2016

On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water.

The journal of physical chemistry. A (2016)

Sosso GC | Caravati S | Rotskoff G | Vaikuntanathan S | Hassanali A

Journal article

2016

Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures.

Journal of the American Chemical Society (2016)

Pinotsi D | Grisanti L | Mahou P | Gebauer R | Kaminski CF | Hassanali A | Kaminski Schierle GS

Journal article

2016

Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine.

The Journal of chemical physics (2016)

Sappati S | Hassanali A | Gebauer R | Ghosh P

Journal article

2016

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation.

Journal of chemical theory and computation (2016)

Cuny J | Xie Y | Pickard CJ | Hassanali AA

Journal article

2016

Protons and Hydroxide Ions in Aqueous Systems.

Chemical reviews (2016)

Agmon N | Bakker HJ | Campen RK | Henchman RH | Pohl P | Roke S | Thämer M | Hassanali A

Journal article

2016

A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

Journal of Chemical Theory and Computation (2016)

Bennie, S.J. | Van Der Kamp, M.W. | Pennifold, R.C.R. | Stella, M. | Manby, F.R. | Mulholland, A.J.

Journal article

2016

Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures

Journal of the American Chemical Society (2016)

Pinotsi, D. | Grisanti, L. | Mahou, P. | Gebauer, R. | Kaminski, C.F. | Hassanali, A. | Kaminski Schierle, G.S.

Journal article

2016

A well-scaling natural orbital theory

Proceedings of the National Academy of Sciences of the United States of America (2016)

Gebauer, R. | Cohen, M.H. | Car, R.

Journal article

2016

Improvement of Hydrogen Vacancy Diffusion Kinetics in MgH<inf>2</inf> by Niobium- and Zirconium-Doping for Hydrogen Storage Applications

Journal of Physical Chemistry C (2016)

German, E. | Gebauer, R.

Journal article

2016

Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine

Journal of Chemical Physics (2016)

Sappati, S. | Hassanali, A. | Gebauer, R. | Ghosh, P.

Journal article

2016

Passivation of surface states of α-Fe<inf>2</inf>O<inf>3</inf>(0001) surface by deposition of Ga<inf>2</inf>O<inf>3</inf> overlayers: A density functional theory study

Journal of Chemical Physics (2016)

Ulman, K. | Nguyen, M.-T. | Seriani, N. | Gebauer, R.

Journal article

2016

The many-body localized phase of the quantum random energy model

Physical Review B (2016)

Baldwin, C.L. | Laumann, C.R. | Pal, A. | Scardicchio, A.

Journal article

2016

Diffusive and subdiffusive spin transport in the ergodic phase of a many-body localizable system

Phys. Rev. Lett. 117, 040601 (2016) (2016)

Antonello Scardicchio

Journal article

2016

Extreme lattices: Symmetries and decorrelation

Journal of Statistical Mechanics: Theory and Experiment (2016)

Andreanov, A. | Scardicchio, A. | Torquato, S.

Preprint

2016

Nonequilibrium scenarios in cluster-forming quantum lattice models

Adriano Angelone | Tao Ying | Fabio Mezzacapo | Guido Masella | Marcello Dalmonte | Guido Pupillo

Journal article

2016

Forward approximation as a mean-field approximation for the Anderson and many-body localization transitions

Physical Review B (2016)

Pietracaprina, F. | Ros, V. | Scardicchio, A.

Journal article

2016

Holographic disorder driven superconductor-metal transition

Physical Review D (2016)

Areán, D. | Pando Zayas, L.A. | Landea, I.S. | Scardicchio, A.

Journal article

2016

Unbiased diffusion in two-dimensional channels with corrugated walls

The Journal of Chemical Physics (2016)

Roberto Verdel | Leonardo Dagdug | Alexander M. Berezhkovskii | Sergey M. Bezrukov

Journal article

2016

Many-body localization beyond eigenstates in all dimensions

Physical Review B (2016)

Chandran, A. | Pal, A. | Laumann, C.R. | Scardicchio, A.

Journal article

2016

Pressure Dependence of Hydrogen-Bond Dynamics in Liquid Water Probed by Ultrafast Infrared Spectroscopy

Journal of Physical Chemistry Letters (2016)

Righini, Roberto | Bini, Roberto | Scandolo, Sandro | Citroni, Margherita | Fanetti, Samuele | Pagliai, Marco | Lapini, Andrea

Journal article

2016

Noncollinear magnetic structures of FeMn ultrathin films on Cu(001)

Superlattices and Microstructures (2016)

B.R. Malonda-Boungou | N. Binggeli | B. M'Passi-Mabiala

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