Leonardo Bernasconi

Dr. Leonardo Bernasconi

orcid

Research Focus & Metrics

Academic Career Length

20Years (2007-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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13 January 2021 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
YFYue Fu
Yue Fu
LBLeonardo Bernasconi
Leonardo Bernasconi
PLPeng Liu
Peng Liu

15 May 2017 in ACS Catalysis
Verified
Journal Article
Closed access
LBLeonardo Bernasconi
Leonardo Bernasconi
AKAndranik Kazaryan
Andranik Kazaryan
PBPaola Belanzoni
Paola Belanzoni
EBEvert Jan Baerends
Evert Jan Baerends


21 March 2018 in ACS Catalysis
Verified
Journal Article
Closed access
FSFranco Scalambra
Franco Scalambra
NHNicole Holzmann
Nicole Holzmann
LBLeonardo Bernasconi
Leonardo Bernasconi
SISilvia Imberti
Silvia Imberti
Antonio RomerosaAntonio Romerosa
Antonio Romerosa

30 January 2007 in European Journal of Inorganic Chemistry
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Journal Article
Closed access
PDF file
LBLaurent Benisvy
Laurent Benisvy
RKRamu Kannappan
Ramu Kannappan
Yu-Fei SongYu-Fei Song
Yu-Fei Song
SMSergey Milikisyants
Sergey Milikisyants
MHMartina Huber
Martina Huber
JRJan Reedijk
Jan Reedijk

13 June 2023 in Nanomaterials
Verified
Journal Article
Open access
PDF file
SASiddarth Krishnaraja Achar
Siddarth Krishnaraja Achar
LBLeonardo Bernasconi
Leonardo Bernasconi
J Karl JohnsonJ Karl Johnson
J Karl Johnson
Having access to accurate electron densities in chemical systems, especially for dynamical systems involving chemical reactions, ion transport, and other charge transfer processes, is crucial for numerous applications in materials chemistry. Traditional methods for computationally predicting electron density data for such systems include quantum mechanical (QM) techniques, such as density functional theory. However, poor scaling of these QM methods restricts their use to relatively small system sizes and short dynamic time scales. To overcome this limitation, we have developed a deep neural network machine learning formalism, which we call deep charge density prediction (DeepCDP), for predicting charge densities by only using atomic positions for molecules and condensed phase (periodic) systems. Our method uses the weighted smooth overlap of atomic positions to fingerprint environments on a grid-point basis and map it to electron density data generated from QM simulations. We trained models for bulk systems of copper, LiF, and silicon; for a molecular system, water; and for two-dimensional charged and uncharged systems, hydroxyl-functionalized graphane, with and without an added proton. We showed that DeepCDP achieves prediction R2 values greater than 0.99 and mean squared error values on the order of 10−5e2 Å−6 for most systems. DeepCDP scales linearly with system size, is highly parallelizable, and is capable of accurately predicting the excess charge in protonated hydroxyl-functionalized graphane. We demonstrate how DeepCDP can be used to accurately track the location of charges (protons) by computing electron densities at a few selected grid points in the materials, thus significantly reducing the computational cost. We also show that our models can be transferable, allowing prediction of electron densities for systems on which it has not been trained but that contain a subset of atomic species on which it has been trained. Our approach can be used to develop models that span different chemical systems and train them for the study of large-scale charge transport and chemical reactions.