Nicola Marzari

University of Bremen — Germany

Physics and Astronomy · Physical Sciences

87h-index78.5kcitations702works3.82yr avg
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Research Topics

Advanced Chemical Physics Studies(100), Machine Learning in Materials Science(96), Graphene research and applications(88), Molecular Junctions and Nanostructures(63), 2D Materials and Applications(49)

Publications703 total

Spin fluctuations steer the electronic behavior in the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>FeSb</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math> skutterudite
Physical Review Research·2026Open Access
Vortices and Backflow in Hydrodynamic Heat Transport
Physical Review Letters·2026
Vortices and Backflow in Hydrodynamic Heat Transport
Physical Review Letters·2026Open Access
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Physical review. B./Physical review. B·2026Open Access
MC3D: the materials cloud computational database of experimentally known stoichiometric inorganics
Digital Discovery·2026Open Access
Adsorption of short-chain perfluoroalkyl substances (PFAS) on functionalized activated carbon from first principles
The Journal of Chemical Physics·2025Open Access
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
arXiv (Cornell University)·2025Open Access
Spin structures and phase diagrams of the spin- <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mfrac> <mml:mn>5</mml:mn> <mml:mn>2</mml:mn> </mml:mfrac> </mml:math> triangular lattice antiferromagnet <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>Na</mml:mi> <mml:mn>2</mml:mn> </mml:msub> <mml:mi>BaMn</mml:mi> <mml:msub> <mml:mrow> <mml:mo>(</mml:mo> <mml:msub> <mml:mi>PO</mml:mi> <mml:mn>4</mml:mn> </mml:msub> <mml:mo>)</mml:mo> </mml:mrow> <mml:mn>2</mml:mn> </mml:msub> </mml:mrow> </mml:math> under magnetic field
Physical review. B./Physical review. B·2025Open Access
Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
npj Computational Materials·2025· 1 citedOpen Access
Automated workflow for accurate high-throughput GW calculations using plane waves
npj Computational Materials·2025Open Access
The Interoperability Challenge in DFT Workflows Across Implementations
arXiv (Cornell University)·2025Open Access
Unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold
Physical Review Research·2025Open Access
Extreme Anharmonicity and Thermal Contraction of One-Dimensional Wires
Nano Letters·2025· 2 citedOpen Access
Electronic properties and circuit applications of networks of electrochemically exfoliated 2D nanosheets
Nature Communications·2025· 2 citedOpen Access
Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials
arXiv (Cornell University)·2025Open Access
Assessing quality and purity of MoS <sub>2</sub> nanosheets by diffuse reflectance IR spectroscopy
2D Materials·2025· 1 citedOpen Access
Machine Learning the Energetics of Electrified Solid-Liquid Interfaces
Physical Review Letters·2025· 3 citedOpen Access
Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory
arXiv (Cornell University)·2025· 1 citedOpen Access
The thermodynamics of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>CaSiO</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math> perovskite in Earth's lower mantle
Physical review. B./Physical review. B·2025
Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds
PRX Energy·2025· 2 citedOpen Access
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Frequent Co-authors

David Vanderbilt(9), Giovanni Pizzi(7), Nicola Bonini(6), Matteo Cococcioni(6), Ivo Souza(6), Michele Lazzeri(5), Francesco Mauri(5), Lorenzo Paulatto(5), Jonathan R. Yates(5), Marco Gibertini(5), Ivano E. Castelli(5), Arash A. Mostofi(4), Andrea Cepellotti(4), Boris Kozinsky(4), Paolo Giannozzi(3), Matteo Calandra(3), Ismaïla Dabo(3), Andrea Dal Corso(3), Stefano de Gironcoli(3), Young‐Su Lee(3)