PASSAGLIA, LUCAS; ZANARDI, MARÍA M.; SAROTTI, ARIEL M.

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

ORGANIC & BIOMOLECULAR CHEMISTRY; Año: 2024

IGNACIO OSPITAL; MARIA BETINA COMBA; MARÍA MARTA ZANARDI; VANINA AS. MEDINA

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

BIOMEDICINE & PHARMACOTHERAPY = BIOMEDECINE & PHARMACOTHERAPIE.; Lugar: Paris; Año: 2024 vol. 174 p. 1 - 15

FRANCO, BRUNO A.; LUCIANO, EZEQUIEL R.; SAROTTI, ARIEL M.; ZANARDI, MARÍA M.

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

JOURNAL OF NATURAL PRODUCTS; Lugar: Washington; Año: 2023 vol. 86 p. 2360 - 2367

MARCARINO, MARIBEL; PASSAGLIA, LUCAS; ZANARDI, MARÍA MARTA; SAROTTI, ARIEL

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

CHEMISTRY-A EUROPEAN JOURNAL; Año: 2023

MARCARINO, MARIBEL O.; CICETTI, SOLEDAD; ZANARDI, MARÍA M.; SAROTTI, ARIEL M.

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

NATURAL PRODUCT REPORTS; Año: 2022 vol. 39 p. 58 - 76

YI-HSUAN TSAI; MILAGROS AMICHETTI; MARÍA MARTA ZANARDI; RAFAEL GRIMSON; ANTONIO HERNANDEZ DARANAS; ARIEL M. SAROTTI

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

ORGANIC LETTERS; Lugar: Washington; Año: 2022

ZANARDI, MARÍA MARTA; SAROTTI, ARIEL M.

Sensitivity Analysis of DP4+ with the Probability Distribution Terms: Development of a Universal and Customizable Method

JOURNAL OF ORGANIC CHEMISTRY; Año: 2021 vol. 86 p. 8544 - 8548

ZANARDI, M. M; MARCARINO, M. O.; SAROTTI, A. M.

Redefiniendo el impacto del análisis conformacional por Boltzmann en la asignación estereoquímica de moléculas polares y flexibles mediante cálculos de RMN.

Energeia; Lugar: Rosario; Año: 2021 vol. 17 p. 16 - 24

MARCARINO, MARIBEL O.; ZANARDI, MARÍA M.; SAROTTI, ARIEL M.

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

ORGANIC LETTERS; Año: 2020 vol. 22 p. 3561 - 3565

ZANARDI, MARÍA M.; MARCARINO, MARIBEL O.; SAROTTI, ARIEL M.

Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations

ORGANIC LETTERS; Año: 2020 vol. 22 p. 52 - 56

MARCARINO, MARIBEL O.; ZANARDI, MAR?A M.; CICETTI, SOLEDAD; SAROTTI, ARIEL M.

NMR calculations with quantum methods: Development of new tools for structural elucidation and beyond

ACCOUNTS OF CHEMICAL RESEARCH; Año: 2020 vol. 53 p. 1922 - 1932

ZANARDI, MARÍA MARTA; SORTINO, MAXIMILIANO A.; SAROTTI, ARIEL M.

On the effect of intramolecular H-bonding in the configurational assessment of polyhydroxylated compounds with computational methods. The hyacinthacines case

CARBOHYDRATE RESEARCH; Año: 2019 vol. 474 p. 72 - 79

ZANARDI, M. M; SAROTTI, A. M.

Empleo de la probabilidad DP4+ en la asignación de configuración relativa y absoluta de compuestos orgánicos complejos

Energeia; Año: 2019 vol. 16 p. 12 - 21

ZANARDI, MARÍA M.; BIGLIONE, FRANCO A.; SORTINO, MAXIMILIANO A.; SAROTTI, ARIEL M.

General Quantum-Based NMR Method for the Assignment of Absolute Configuration by Single or Double Derivatization: Scope and Limitations

JOURNAL OF ORGANIC CHEMISTRY; Lugar: Washington; Año: 2018 vol. 83 p. 11839 - 11849

ZANARDI, M. M.; SAROTTI, A. M.

Cálculos Cuánticos de Resonancia Magnética Nuclear Empleados en el Desarrollo de una Probabilidad para Asignación Estereoquímica

Energeia; Lugar: Rosario; Año: 2018 vol. 15 p. 73 - 83

ZANARDI, M. M.; SAROTTI, A. M.

Simulación Bidimensional de RMN acoplada con reconocimiento de patrones vis redes neuronales: Una poderosa herramienta de validación estructural

Energeia; Lugar: Rosario; Año: 2017 vol. 14 p. 100 - 107

ZANARDI, M. M.; SUÁREZ, A. G.; SAROTTI, A. M.

Determination of the Relative Configuration of Terminal and Spiroepoxides by Computational Methods. Advantages of the Inclusion of Unscaled Data

JOURNAL OF ORGANIC CHEMISTRY; Lugar: Washington; Año: 2017 vol. 82 p. 1873 - 1879

MARÍA M. ZANARDI; ALEJANDRA G. SUÁREZ

Synthesis of new chiral 1,3-aminoalcohols derived from levoglucosenone and their application in asymmetric alkylations

TETRAHEDRON LETTERS; Lugar: Amsterdam; Año: 2015 vol. 56 p. 3762 - 3765

MARIA M. ZANARDI; ARIEL M. SAROTTI

GIAO C-H COSY Simulations Merged with Artificial Neural Networks Pattern Recognition Analysis. Pushing the Structural Validation a Step Forward

JOURNAL OF ORGANIC CHEMISTRY; Lugar: Washington; Año: 2015 vol. 80 p. 9371 - 9378

GRIMBLAT, NICOLÁS; ZANARDI, MARÍA MARTA; SAROTTI, ARIEL MARCELO

Beyond DP4: an improved probability for the stereochemical assignment of isomeric compounds using quantum chemical calculations of NMR shifts

JOURNAL OF ORGANIC CHEMISTRY; Lugar: Washington; Año: 2015 vol. 50 p. 12526 - 12534

LAURA A. SVETAZ; MELINA G. DI LIBERTO; MARÍA M. ZANARDI; ALEJANDRA G. SUÁREZ ; SUSANA A. ZACCHINO

Efficient Production of the Flavoring Agent Zingerone and of both (R)- and (S)-Zingerols via Green Fungal Biocatalysis. Comparative Antifungal Activities between Enantiomers

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; Lugar: Basel; Año: 2014 vol. 15 p. 22042 - 22058

ZANARDI, M. M.; BOTTA, M. C; SUÁREZ, A. G.

New chiral 1,2-aminoalcohols derived from biomass and their application in diethyl zinc additions

TETRAHEDRON LETTERS; Lugar: Amsterdam; Año: 2014 vol. 55 p. 5832 - 5835

SAROTTI, A. M.; ZANARDI, M. M.; SPANEVELLO, R. A.; SUÁREZ, A. G.

Recent Applications of Levoglucosenone as Chiral Synthon

CURRENT ORGANIC SYNTHESIS; Lugar: Oak Park; Año: 2012 vol. 9 p. 439 - 459

ZANARDI, M. M.; SUÁREZ, A. G.

Synthesis of a simple chiral auxiliary derived from levoglucosenone and its application in a Diels–Alder reaction

TETRAHEDRON LETTERS; Lugar: Amsterdam; Año: 2009 vol. 50 p. 999 - 1002