Maria M. Zanardi

Rosario, S S2002QEO, Argentina

Last Updated: 09/26/2026

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Found 15 publications

From chemical space to synthetic reality: A framework for makeable-by-design generative AI in drug discovery.

From chemical space to synthetic reality: A framework for makeable-by-design generative AI in drug discovery.

Journal: Drug discovery today

Published: May 19, 2026

Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation.

Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation.

Journal: Journal of chemical information and modeling

Published: January 20, 2026

Low-Cost, High-Accuracy Reactivity Modeling: Integrating Genetic Algorithms and Machine Learning with Multilevel DFT Calculations.

Low-Cost, High-Accuracy Reactivity Modeling: Integrating Genetic Algorithms and Machine Learning with Multilevel DFT Calculations.

Journal: Journal of chemical information and modeling

Published: November 10, 2025

Overcoming the ring tension: computational approaches to stereochemical assignments and geometrical insights in small heterocycles.

Overcoming the ring tension: computational approaches to stereochemical assignments and geometrical insights in small heterocycles.

Journal: Organic & biomolecular chemistry

Published: February 06, 2025

To Gibbs or Not to Gibbs Effect of Entropic Contribution in the NMR Calculations of Flexible and Polar Molecules-Updating the DP4+App.

To Gibbs or Not to Gibbs Effect of Entropic Contribution in the NMR Calculations of Flexible and Polar Molecules-Updating the DP4+App.

Journal: Magnetic resonance in chemistry : MRC

Published: August 08, 2024

Study of heavy atom influence on poly-halogenated compounds using DP4/MM-DP4+/DP4+: insights and trends.

Study of heavy atom influence on poly-halogenated compounds using DP4/MM-DP4+/DP4+: insights and trends.

Journal: Organic & biomolecular chemistry

Published: February 28, 2024

Therapeutic potential of LINS01 histamine H3 receptor antagonists as antineoplastic agents for triple negative breast cancer.

Therapeutic potential of LINS01 histamine H3 receptor antagonists as antineoplastic agents for triple negative breast cancer.

Journal: Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie

Published: January 10, 2024

DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation.

DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation.

Journal: Journal of natural products

Published: September 18, 2023

Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen-Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory.

Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen-Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany)

Published: February 09, 2023

ML-J-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation.

ML-J-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation.

Journal: Organic letters

Published: May 04, 2022

A critical review on the use of DP4+ in the structural elucidation of natural products: the good, the bad and the ugly. A practical guide.

A critical review on the use of DP4+ in the structural elucidation of natural products: the good, the bad and the ugly. A practical guide.

Journal: Natural product reports

Published: July 02, 2021

The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation.

The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation.

Journal: Organic letters

Published: April 15, 2020

Showing 1-12 of 15

Last Updated: 09/26/2026