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DiCE: Diastereomeric in Silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment

Journal of organic chemistry, 2018-05, Vol.83 (9), p.5035-5043

2018

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Solvate Prediction for Pharmaceutical Organic Molecules with Machine Learning

Crystal growth & design, 2019-03, Vol.19 (3), p.1903-1911

2019

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D iCE: Diastereomeric in Silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment

Journal of organic chemistry, 2018-05, Vol.83 (9), p.5035-5043

2018

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N-oxidation Regioselectivity and Risk Prediction Using DFT-ALIE Calculations

Pharmaceutical research, 2023-07, Vol.40 (7), p.1873-1883

2023

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Predicting Autoxidation of Sulfides in Drug-like Molecules Using Quantum Mechanical/Density Functional Theory Methods

Journal of chemical information and modeling, 2024-01, Vol.64 (1), p.128-137

2024

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LC-NMR: Expanding the Limits of Structure Elucidation

Gonnella, Nina C.

Second edition., 2020

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Evaluating the Predictive Abilities of Protocols Based on Hydrogen-Bond Propensity, Molecular Complementarity, and Hydrogen-Bond Energy for Cocrystal Screening

Crystal growth & design, 2020-11, Vol.20 (11), p.7320-7327

2020

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OPTICS: Operant Probability Theory in Crystal Solutions, Application of ssNMR, and Probability Theory in Polymorph Identification

Crystal growth & design, 2021-10, Vol.21 (10), p.5904-5913

2021

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Deconvolution of fast exchange equilibrium states in NMR spectroscopy using virtual reference standards and probability theory

Organic & biomolecular chemistry, 2020-09, Vol.18 (35), p.6927-6934

2020

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Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method

Journal of organic chemistry, 2017-05, Vol.82 (10), p.5135-5145

2017

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The design, structure, and clinical update of small molecular weight matrix metalloproteinase inhibitors

Current medicinal chemistry, 2004-11, Vol.11 (22), p.2911

2004

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Biosynthesis of the BI 894416 metabolite M398(2) using microbial enzymes

Drug metabolism and pharmacokinetics, 2024-04, Vol.55, p.100905, Article 100905

2024

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Systematic investigation of DFT-GIAO 15N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides

Organic & biomolecular chemistry, 2017-01, Vol.15 (4), p.928-936

2017

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Practical Synthesis of Terminal Vinyl Fluorides

Journal of organic chemistry, 2023-08, Vol.88 (15), p.10881-10904

2023

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Rhodium‐Catalyzed Addition of Aryl Boronic Acids to 2,2‐Disubstituted Malononitriles

Angewandte Chemie International Edition, 2017-06, Vol.56 (24), p.6999-7002

International ed. in English, 2017

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Diastereoselective Synthesis of α‑Quaternary Aziridine-2-carboxylates via Aza-Corey–Chaykovsky Aziridination of N-tert-Butanesulfinyl Ketimino Esters

Organic letters, 2015-11, Vol.17 (22), p.5614-5617

2015

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The design, structure, and therapeutic application of matrix metalloproteinase inhibitors

Current medicinal chemistry, 2001-03, Vol.8 (4), p.425

2001

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A Mild Dihydrobenzooxaphosphole Oxazoline/Iridium Catalytic System for Asymmetric Hydrogenation of Unfunctionalized Dialins

Angewandte Chemie (International ed.), 2014-12, Vol.53 (52), p.14428-14432

International ed. in English, 2014

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Carbamoyl Anion Addition to N‑Sulfinyl Imines: Highly Diastereoselective Synthesis of α‑Amino Amides

Journal of the American Chemical Society, 2013-04, Vol.135 (15), p.5565-5568

2013

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Direct Titanium-Mediated Conversion of Ketones into Enamides with Ammonia and Acetic Anhydride

Angewandte Chemie (International ed.), 2012-02, Vol.51 (6), p.1400-1404

International ed. in English, 2012

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Systematic investigation of DFT-GIAO 15 N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides

Organic & biomolecular chemistry, 2017-01, Vol.15 (4), p.928-936

2017

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Asymmetric Methallylation of Ketones Catalyzed by a Highly Active Organocatalyst 3,3′‑F2‑BINOL

Organic letters, 2013-04, Vol.15 (7), p.1710-1713

2013

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Three-dimensional structure of cyclic antibiotic teicoplanin aglycone using NMR distance and dihedral angle restraints in a DMSO solvation model

Magnetic resonance in chemistry, 2015-10, Vol.53 (10), p.829-835

2015

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Catalytic asymmetric hydrogenation of heterocyclic ketone-derived hydrazones, pronounced solvent effect on the inversion of configuration

Tetrahedron letters, 2011-07, Vol.52 (29), p.3718-3722

2011

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DiCE: Diastereomeric in Silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment

Solvate Prediction for Pharmaceutical Organic Molecules with Machine Learning

D iCE: Diastereomeric in Silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment

N-oxidation Regioselectivity and Risk Prediction Using DFT-ALIE Calculations

Predicting Autoxidation of Sulfides in Drug-like Molecules Using Quantum Mechanical/Density Functional Theory Methods

LC-NMR: Expanding the Limits of Structure Elucidation

Evaluating the Predictive Abilities of Protocols Based on Hydrogen-Bond Propensity, Molecular Complementarity, and Hydrogen-Bond Energy for Cocrystal Screening

OPTICS: Operant Probability Theory in Crystal Solutions, Application of ssNMR, and Probability Theory in Polymorph Identification

Deconvolution of fast exchange equilibrium states in NMR spectroscopy using virtual reference standards and probability theory

Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method

The design, structure, and clinical update of small molecular weight matrix metalloproteinase inhibitors

Biosynthesis of the BI 894416 metabolite M398(2) using microbial enzymes

Systematic investigation of DFT-GIAO 15N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides

Practical Synthesis of Terminal Vinyl Fluorides

Rhodium‐Catalyzed Addition of Aryl Boronic Acids to 2,2‐Disubstituted Malononitriles

Diastereoselective Synthesis of α‑Quaternary Aziridine-2-carboxylates via Aza-Corey–Chaykovsky Aziridination of N-tert-Butanesulfinyl Ketimino Esters

The design, structure, and therapeutic application of matrix metalloproteinase inhibitors

A Mild Dihydrobenzooxaphosphole Oxazoline/Iridium Catalytic System for Asymmetric Hydrogenation of Unfunctionalized Dialins

Carbamoyl Anion Addition to N‑Sulfinyl Imines: Highly Diastereoselective Synthesis of α‑Amino Amides

Development of a Large Scale Asymmetric Synthesis of the Glucocorticoid Agonist BI 653048 BS H3PO4

Direct Titanium-Mediated Conversion of Ketones into Enamides with Ammonia and Acetic Anhydride

Systematic investigation of DFT-GIAO 15 N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides

Asymmetric Methallylation of Ketones Catalyzed by a Highly Active Organocatalyst 3,3′‑F2‑BINOL

Three-dimensional structure of cyclic antibiotic teicoplanin aglycone using NMR distance and dihedral angle restraints in a DMSO solvation model

Catalytic asymmetric hydrogenation of heterocyclic ketone-derived hydrazones, pronounced solvent effect on the inversion of configuration

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