Fernanda Duarte

Mansfield University — United States

Materials Science · Physical Sciences

45h-index5.3kcitations317works4.32yr avg
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Research Topics

Crystallization and Solubility Studies(72), X-ray Diffraction in Crystallography(71), Machine Learning in Materials Science(30), Computational Drug Discovery Methods(27), Radical Photochemical Reactions(21)

Publications317 total

The Heterocycle Isostere Explorer: A Computational Tool for the Discovery of Novel Aromatic Heterocyclic Isosteres
Journal of Medicinal Chemistry·2026Open Access
Collective asymmetric synthesis of the Strychnos alkaloids via thiophene S,S-dioxide cycloadditions
Nature Chemistry·2026Open Access
Breaking Metal‐Organic Cage Symmetry Enhances Diels–Alder Catalytic Specificity and Proficiency
Angewandte Chemie International Edition·2026Open Access
Breaking Metal‐Organic Cage Symmetry Enhances Diels–Alder Catalytic Specificity and Proficiency
Angewandte Chemie·2026
Differential self-assembly of sequence-isomeric phosphoestamers
Chemical Communications·2026Open Access
An exploration of dataset bias in single-step retrosynthesis prediction
Digital Discovery·2025Open Access
Kinetic predictions for S <sub>N</sub> 2 reactions using the BERT architecture: comparison and interpretation
Digital Discovery·2025Open Access
Active learning meets metadynamics: automated workflow for reactive machine learning interatomic potentials
Digital Discovery·2025· 6 citedOpen Access
Author response for "Active learning meets metadynamics: Automated workflow for reactive machine learning interatomic potentials"
2025
Author response for "Active learning meets metadynamics: Automated workflow for reactive machine learning interatomic potentials"
2025
Synthesis, Biological Activity, and Molecular Dynamics Simulations of LNA‐Charge Neutral Linkages for Enhanced Splice‐Switching Antisense Oligonucleotides
Angewandte Chemie·2025Open Access
Synthesis, Biological Activity, and Molecular Dynamics Simulations of LNA‐Charge Neutral Linkages for Enhanced Splice‐Switching Antisense Oligonucleotides
Angewandte Chemie International Edition·2025Open Access
Author response for "Active learning meets metadynamics: Automated workflow for reactive machine learning interatomic potentials"
2025
Four-Component Reactions of [n.1.1]Propellanes (n = 1 or 3) Triggered by Electrophilic Activation
2025Open Access
metal_ts_study
ioChem-BD Computational Chemistry Datasets·2025Open Access
Differential Self-Assembly of Sequence-Isomeric Phosphoestamers
2025Open Access
An exploration of dataset bias in single-step retrosynthesis prediction
2025Open Access
Transfer Learning for Heterocycle Retrosynthesis
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Benchmark of double-ended transition state search methods for metal-catalysed reactions
2025Open Access
Chloride Selective, Nonprotonophoric Ion Transport with Macrocyclic Halogen Bonding Anionophores
Chemistry - A European Journal·2025· 2 citedOpen Access
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Frequent Co-authors

Alistair J. Sterling(11), Shina Caroline Lynn Kamerlin(10), Tom A. Young(9), Paul J. Lusby(5), Robert S. Paton(4), Edward A. Anderson(4), James J. Mousseau(4), Paul Bauer(4), Beat Anton Amrein(4), Christopher J. Schofield(3), Alexandre Barrozo(3), Johan Åqvist(3), Vicente Martí‐Centelles(3), Nicholas H. Williams(3), Tatiana Rogova(3), Darren J. Dixon(3), Tristan Johnston-Wood(3), Matthew J. Langton(3), Jeremy Nugent(2), Bethany R. Shire(2)