SB
Stefano Baroni
cond-mat.mtrl-sciphysics.comp-phcond-mat.stat-mechcond-mat.otherphysics.chem-phcond-mat.dis-nncond-matcond-mat.softphysics.data-ancond-mat.str-el
On Valency
published · living versionsW_428wvzzq·v1 · currentpublished
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
with Iurii Timrov, Marco Micciarelli, Marta Rosa, Arrigo Calzolari
1 version
Preprints & journals
107 papers in the corpus · 1994–2025The nuts and bolts of gauge invariance of heat transport.41480900 · Baroni, Stefano2026 · 2 citationsThe Journal of chemical physics. 2026;164(1)
Heat transport in superionic materials via machine-learned molecular dynamics2512.04718v2 · Wenjiang Zhou, Benrui Tang, Zheyong Fan et al.2025 · 0 citationsarXiv
Dynamical heterogeneity in supercooled water and its spectroscopic fingerprints.41070802 · Malosso, Cesare, Donkor, Edward Danquah, Baroni, Stefano et al.2025 · 4 citationsThe Journal of chemical physics. 2025;163(14)
How Salt Solvation Slows Water Dynamics While Blue-Shifting Its Dielectric Spectrum.40720901 · Pabst, Florian, Baroni, Stefano2025 · 9 citationsThe journal of physical chemistry letters. 2025;16(31):7915-7920
Transport coefficients from equilibrium molecular dynamics.39945370 · Pegolo, Paolo, Drigo, Enrico, Grasselli, Federico et al.2025 · 12 citationsThe Journal of chemical physics. 2025;162(6)
Glassy dynamics in a glass-forming liquid: A first-principles study of toluene.40103079 · Pabst, Florian, Baroni, Stefano2025 · 10 citationsPhysical review. E. 2025;111(2):L023401
Birth and ephemeral life of pseudopotential alchemy2410.11809v1 · Stefano Baroni2024 · 0 citationsarXiv
Effects of colored disorder on the heat conductivity of SiGe alloys from first principles2408.05155v1 · Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni et al.2024 · 7 citationsarXiv
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations.39083416 · Malosso, Cesare, Manko, Natalia, Izzo, Maria Grazia et al.2026 · 12 citationsProceedings of the National Academy of Sciences of the United States of America. 2024;121(32):e2407295121
Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis.38856670 · Drigo, Enrico, Baroni, Stefano, Pegolo, Paolo2024 · 7 citationsJournal of chemical theory and computation. 2024;20(14):6152-6159
Growth and Redox Properties of Boron on Al(111): Competing Affinities in the Case of Honeycomb AlB2.38726650 · Biasin, Pietro, Safari, Mandana, Ghidorsi, Elena et al.2024 · 2 citationsACS nano. 2024;18(20):12749-12759
Green and Kubo forge the arrow of time2404.09291v2 · Stefano Baroni2024 · 1 citationMolecular Physics (2024)
Heat conductivity from energy-density fluctuations.37947510 · Drigo, Enrico, Izzo, Maria Grazia, Baroni, Stefano2023 · 5 citationsThe Journal of chemical physics. 2023;159(18)
Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics.37823575 · Drigo, Enrico, Baroni, Stefano2023 · 3 citationsJournal of chemical theory and computation. 2023;19(23):8855-8860
Self-interaction and transport of solvated electrons in molten salts.37675849 · Pegolo, Paolo, Baroni, Stefano, Grasselli, Federico2023 · 4 citationsThe Journal of chemical physics. 2023;159(9)
Quantum ESPRESSO: One Further Step toward the Exascale.37523670 · Carnimeo, Ivan, Affinito, Fabio, Baroni, Stefano et al.2023 · 116 citationsJournal of chemical theory and computation. 2023;19(20):6992-7006
Unearthing the foundational role of anharmonicity in heat transport in glasses2307.09370v1 · Alfredo Fiorentino, Enrico Drigo, Stefano Baroni et al.2023 · 18 citationsarXiv
Hydrodynamic finite-size scaling of the thermal conductivity in glasses2303.07010v2 · Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni2023 · 31 citationsnpj Comput Mater 9, 157 (2023)
First-principles study of the gap in the spin excitation spectrum of the CrI honeycomb ferromagnet2212.09516v2 · Tommaso Gorni, Oscar Baseggio, Pietro Delugas et al.2022 · 11 citationsPhys. Rev. B 107, L220410 (2023)
Roadmap on Electronic Structure Codes in the Exascale Era2209.12747v1 · Vikram Gavini, Stefano Baroni, Volker Blum et al.2022 · 80 citationsModell. Simul. Mater. Sci. Eng. 31, 063301 (2023)
Stochastic perturbation theory: a prequel to Reptation Quantum Monte Carlo2209.02799v2 · Stefano Baroni2022 · 0 citationsarXiv
Growing borophene on metal substrates: a theoretical study of the role of oxygen on Al(111)2206.08256v2 · Mandana Safari, Erik Vesselli, Stefano de Gironcoli et al.2022 · 9 citationsarXiv
Topology, oxidation states, and charge transport in ionic conductors2206.07829v1 · Paolo Pegolo, Stefano Baroni, Federico Grasselli2022 · 7 citationsAnnalen der Physik 534(10), 2200123, (2022)
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses2206.01279v3 · Alfredo Fiorentino, Stefano Baroni2022 · 39 citationsarXiv
Viscosity in water from first-principles and deep-neural-network simulations2203.01262v3 · Cesare Malosso, Linfeng Zhang, Roberto Car et al.2022 · 56 citationsnpj Comput Mater 8, 139 (2022)
turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory2203.01120v2 · Tommaso Gorni, Oscar Baseggio, Pietro Delugas et al.2022 · 20 citationsComput. Phys. Commun. 280, 108500 (2022)
SporTran: a code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series2202.11571v3 · Loris Ercole, Riccardo Bertossa, Sebastiano Bisacchi et al.2022 · 27 citationsComput. Phys. Commun. 280, 108470 (2022)
Temperature- and vacancy-concentration-dependence of heat transport in LiClO from multi-method numerical simulations2111.14976v2 · Paolo Pegolo, Stefano Baroni, Federico Grasselli2021 · 33 citationsnpj Comput Mater 8, 24 (2022)
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method2111.09760v1 · Oleksandr Motornyi, Nathalie Vast, Iurii Timrov et al.2021 · 22 citationsPhys. Rev. B 102, 035156 (2020)
turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory2111.06623v1 · Iurii Timrov, Nathalie Vast, Ralph Gebauer et al.2021 · 85 citationsComput. Phys. Commun. 196, 460 (2015)
Heat transport in liquid water from first-principles and deep-neural-network simulations2108.10850v3 · Davide Tisi, Linfeng Zhang, Riccardo Bertossa et al.2021 · 64 citationsPhys. Rev. B 104 (2021), 224202
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI two-dimensional magnets2105.04531v4 · Pietro Delugas, Oscar Baseggio, Iurii Timrov et al.2021 · 28 citationsPhys. Rev. B 107, 214452 (2023)
QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles2104.06383v3 · Aris Marcolongo, Riccardo Bertossa, Davide Tisi et al.2021 · 11 citationsarXiv
Discovery of a natural cyan blue: A unique food-sourced anthocyanin could replace synthetic brilliant blue.33827818 · Denish, Pamela R, Fenger, Julie-Anne, Powers, Randall et al.2022 · 68 citationsScience advances. 2021;7(15)
Invariance principles in the theory and computation of transport coefficients.34776779 · Grasselli, Federico, Baroni, Stefano2024 · 29 citationsThe European physical journal. B. 2021;94(8):160
Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations.32681002 · Grasselli, Federico, Stixrude, Lars, Baroni, Stefano2021 · 36 citationsNature communications. 2020;11(1):3605
Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes2006.16749v2 · Paolo Pegolo, Federico Grasselli, Stefano Baroni2020 · 15 citationsPhys. Rev. X 10, 041031 (2020)
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods.32379444 · Marcheselli, Jacopo, Chateau, Denis, Lerouge, Frederic et al.2020 · 34 citationsJournal of chemical theory and computation. 2020;16(6):3807-3815
Quantum ESPRESSO toward the exascale.32321275 · Giannozzi, Paolo, Baseggio, Oscar, Bonfà, Pietro et al.2020 · 2,060 citationsThe Journal of chemical physics. 2020;152(15):154105
Gauge Fixing for Heat-Transport Simulations.32239930 · Marcolongo, Aris, Ercole, Loris, Baroni, Stefano2020 · 29 citationsJournal of chemical theory and computation. 2020;16(5):3352-3362
Thermal Evolution of Uranus with a Frozen Interior2004.01756v1 · Lars Stixrude, Stefano Baroni, Federico Grasselli2020 · 1 citationarXiv
Gauge optimization of time series for thermal-transport simulations1909.13580v2 · Aris Marcolongo, Loris Ercole, Stefano Baroni2019 · 1 citationarXiv
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach.31451703 · Isaeva, Leyla, Barbalinardo, Giuseppe, Donadio, Davide et al.2023 · 256 citationsNature communications. 2019;10(1):3853
Theory and Numerical Simulation of Heat Transport in Multicomponent Systems.31347859 · Bertossa, Riccardo, Grasselli, Federico, Ercole, Loris et al.2019 · 43 citationsPhysical review letters. 2019;122(25):255901
Unraveling the molecular mechanisms of color expression in anthocyanins.30968901 · Rusishvili, Mariami, Grisanti, Luca, Laporte, Sara et al.2019 · 43 citationsPhysical chemistry chemical physics : PCCP. 2019;21(17):8757-8766
Topological quantisation and gauge invariance of charge transport in liquid insulators1902.07256v3 · Federico Grasselli, Stefano Baroni2019 · 44 citationsNature Physics (2019)
Spin dynamics from time-dependent density functional perturbation theory1804.06573v2 · Tommaso Gorni, Iurii Timrov, Stefano Baroni2018 · 27 citationsEuropean Physical Journal B 91, 249 (2018)
Heat transport in insulators from ab initio Green-Kubo theory1802.08006v2 · Stefano Baroni, Riccardo Bertossa, Loris Ercole et al.2018 · 26 citationsHandbook of Materials Modeling. Applications: Current and Emerging Materials, edited by W. Andreoni and S. Yip (Springer, 2018) 2nd ed., Chap. 12-1
Fast hybrid density-functional computations using plane-wave basis sets1801.09263v3 · Ivan Carnimeo, Stefano Baroni, Paolo Giannozzi2018 · 48 citationsarXiv
Accurate thermal conductivities from optimally short molecular dynamics simulations.29158529 · Ercole, Loris, Marcolongo, Aris, Baroni, Stefano2019 · 76 citationsScientific reports. 2017;7(1):15835
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