Paolo Giannozzi

University of Udine — Italy

Physics and Astronomy · Physical Sciences

44h-index50.7kcitations155works2.02yr avg
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Research Topics

Advanced Chemical Physics Studies(38), High-pressure geophysics and materials(19), Graphene research and applications(18), Semiconductor Quantum Structures and Devices(17), Spectroscopy and Quantum Chemical Studies(15)

Publications155 total

Performances of simplified models of cyanocobalamin for first-principles calculations
The Journal of Chemical Physics·2026Open Access
Dual-metal porphyrin–graphene hybrids as oxygen catalysts: Comparative DFT insights into O2 adsorption and activation
The Journal of Chemical Physics·2025
Author response for "Single atom coordination in a manganese-cobalt bi-metallic framework on graphene: geometric and electronic structures"
2025
Author response for "Single atom coordination in a manganese-cobalt bi-metallic framework on graphene: geometric and electronic structures"
2025
<scp>MaX</scp> - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results
2025
Towards MatCore: A Unified Metadata Standard for Materials Science
arXiv (Cornell University)·2025Open Access
The Single-Parameter Bragg–Williams Model for Eutectic Solvents
International Journal of Molecular Sciences·2025Open Access
Towards MatCore: A Unified Metadata Standard for Materials Science
Communications in computer and information science·2025· 1 cited
Single atom coordination in a manganese–cobalt bi-metallic framework on graphene: geometric and electronic structures
Nanoscale·2025· 1 citedOpen Access
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
Electronic Structure·2024· 12 citedOpen Access
Lipase-catalysed esterification in a reactive natural deep eutectic solvent leads to lauroylcholine chloride rather than glucose ester
Reaction Chemistry & Engineering·2024· 6 citedOpen Access
Quantum ESPRESSO towards performance portability: GPU offload with OpenMP
Procedia Computer Science·2024· 4 citedOpen Access
Reactive natural deep eutectic solvents increase selectivity and efficiency of lipase catalyzed esterification of carbohydrate polyols
Catalysis Today·2023· 37 cited
Roadmap on electronic structure codes in the exascale era
Modelling and Simulation in Materials Science and Engineering·2023· 68 citedOpen Access
<scp>Quantum ESPRESSO</scp>: One Further Step toward the Exascale
Journal of Chemical Theory and Computation·2023· 80 citedOpen Access
Molecular electrostatics and pKa shifts calculations with the Generalized Born model. A tutorial through examples with Bluues2
Computer Physics Communications·2023· 7 citedOpen Access
Roadmap on Electronic Structure Codes in the Exascale Era
arXiv (Cornell University)·2022· 14 citedOpen Access
Engineering of metal-MoS2 contacts to overcome Fermi level pinning
Solid-State Electronics·2022· 15 citedOpen Access
Measuring Shared Electrons in Extended Molecular Systems: Covalent Bonds from Plane-Wave Representation of Wave Function
Molecules·2021Open Access
Simulation study of Fermi level depinning in metal-MoS2 contacts
Solid-State Electronics·2021· 8 citedOpen Access
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Frequent Co-authors

Stefano Baroni(23), Stefano de Gironcoli(10), Roberto Car(6), Wanda Andreoni(6), A. Amore Bonapasta(5), Andrea Dal Corso(4), Nicola Marzari(4), Giuseppe Mattioli(4), F. Filippone(4), Sandro Scandolo(3), P. Pavone(3), Ole Schütt(3), Filippo De Angelis(3), Elisa Molinari(3), Lorenzo Pavesi(3), Paola Alippi(3), Matteo Calandra(2), Carlo Cavazzoni(2), Davide Ceresoli(2), G. Chiarotti(2)