A Set of Quantum-Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches RE Daoud, S Veglianti, A Piras, A Semmeq, S Giannini, G Prampolini, ... Journal of chemical theory and computation 21 (9), 4661-4673 , 2025 2025.0
JOYCE3. 0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields S Giannini, PM Martinez, A Semmeq, JP Galvez, A Piras, A Landi, ... Journal of Chemical Theory and Computation 21 (6), 3156-3175 , 2025 2025.0 Citations: 12
Predicting Adsorbent and Electronic Properties of Graphene-Based Materials A Piras 2024.0
CO2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions C Ehlert, A Piras, G Gryn’ova ACS Omega 8 (39), 35768–35778 , 2023 2023.0 Citations: 14
Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor C Ehlert, A Piras, J Schleicher, G Gryn’ova The Journal of Physical Chemistry Letters 14 (2), 476-480 , 2023 2023.0 Citations: 9
Cover Image, Volume 11, Issue 5. A Piras, C Ehlert, G Gryn'ova WIREs: Computational Molecular Science 11 (5) , 2021 2021.0
Sensing and sensitivity: computational chemistry of graphene‐based sensors A Piras, C Ehlert, G Gryn'ova Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (5), e1526 , 2021 2021.0 Citations: 55
The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants A Piras, G Gryn'ova ChemRxiv 2021 (0419) , 2021 2021.0 Citations: 2
Assessing in Silico Models and Methods for Non-Covalent Interactions between Graphene and Small Molecules C Ehlert, A Piras, G Gryn'ova ChemRxiv , 2021 2021.0
Rotational Spectrum and Conformational Analysis of N -Methyl-2-Aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters C Calabrese, A Maris, L Evangelisti, A Piras, V Parravicini, S Melandri Frontiers in Chemistry 6, 25 , 2018 2018.0 Citations: 14
The law of attraction: computational insights into the role of non-covalent interactions in graphene-based sensing A Piras
Modeling non-covalent interactions of graphene and small gas molecules: An assessment of cluster models and methods C Ehlert, A Piras, G Gryn’ova
MOST CITED SCHOLAR PUBLICATIONS
Sensing and sensitivity: computational chemistry of graphene‐based sensors A Piras, C Ehlert, G Gryn'ova Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (5), e1526 , 2021 2021.0 Citations: 55
CO2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions C Ehlert, A Piras, G Gryn’ova ACS Omega 8 (39), 35768–35778 , 2023 2023.0 Citations: 14
Rotational Spectrum and Conformational Analysis of N -Methyl-2-Aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters C Calabrese, A Maris, L Evangelisti, A Piras, V Parravicini, S Melandri Frontiers in Chemistry 6, 25 , 2018 2018.0 Citations: 14
JOYCE3. 0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields S Giannini, PM Martinez, A Semmeq, JP Galvez, A Piras, A Landi, ... Journal of Chemical Theory and Computation 21 (6), 3156-3175 , 2025 2025.0 Citations: 12
Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor C Ehlert, A Piras, J Schleicher, G Gryn’ova The Journal of Physical Chemistry Letters 14 (2), 476-480 , 2023 2023.0 Citations: 9
The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants A Piras, G Gryn'ova ChemRxiv 2021 (0419) , 2021 2021.0 Citations: 2
A Set of Quantum-Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches RE Daoud, S Veglianti, A Piras, A Semmeq, S Giannini, G Prampolini, ... Journal of chemical theory and computation 21 (9), 4661-4673 , 2025 2025.0
Predicting Adsorbent and Electronic Properties of Graphene-Based Materials A Piras 2024.0
Cover Image, Volume 11, Issue 5. A Piras, C Ehlert, G Gryn'ova WIREs: Computational Molecular Science 11 (5) , 2021 2021.0
Assessing in Silico Models and Methods for Non-Covalent Interactions between Graphene and Small Molecules C Ehlert, A Piras, G Gryn'ova ChemRxiv , 2021 2021.0
The law of attraction: computational insights into the role of non-covalent interactions in graphene-based sensing A Piras
Modeling non-covalent interactions of graphene and small gas molecules: An assessment of cluster models and methods C Ehlert, A Piras, G Gryn’ova
