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Theoretical and Computational Chemistry

Working Paper

HSQC Spectra Simulation and Matching for Molecular Identification

Martin Priessner, Anna Tomberg, Jon Paul Janet, Richard J. Lewis, Jonathan M. Goodman, Magnus J. Jonahnsson

Version 1 posted 11 October 2023

335

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Theoretical and Computational Chemistry

Working Paper

Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions

Ching Ching Lam, Jonathan M. Goodman

Version 1 posted 19 June 2023

179

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Theoretical and Computational Chemistry

Working Paper

CONFPASS: fast DFT re-optimizations of structures from conformation searches

Ching Ching Lam, Jonathan M. Goodman

Version 2 posted 14 June 2023

383

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Organic Chemistry

Working Paper

DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

Alexander Howarth, Kristaps Ermanis, Jonathan Goodman

Version 1 posted 31 January 2020

3,080

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Organic Chemistry

Working Paper

The DP5 Probability, Quantification and Visualisation of Structural Uncertainty in Single Molecules

Alexander Howarth, Jonathan Goodman

Version 7 posted 24 February 2022

1,788

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Catalysis

Working Paper

Templated Encapsulation of Pt-based Catalysts Promotes High-Temperature Stability to 1,100 °C

Aisulu Aitbekova, Chengshuang Zhou, Michael Stone, Juan Lezama-Pacheco, An-Chih Yang, Adam Hoffman, Emmett Goodman, Philipp Huber, Jonathan Stebbins, Karen Bustillo, Peter Ercius, Jim Ciston, Simon Bare, Philipp Plessow, Matteo Cargnello

Version 1 posted 20 June 2022

437

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Organic Chemistry

Working Paper

Synthesis of Bench-Stable N-Quaternized Ketene N,O-Acetals and Preliminary Evaluation as Reagents in Organic Synthesis

Danielle L. McConnell, Alisha M. Blades, Danielle Gomes Rodrigues, Phoebe V. Keyes, Justin C. Sonberg, Caitlin E. Anthony, Sofia Rachad, Olivia M. Simone, Caroline F. Sullivan, Jonathan D. Shapiro, Christopher C. Williams, Benjamin C. Schafer, Amy Glanzer, Holly Hutchinson, Ashley Thayaparan, Zoe Krevlin, Isabella Bote, Yasin Haffary, Sambat Bhandari, Jack A. Goodman, Max Majireck

Version 2 posted 26 July 2021

1,148

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Theoretical and Computational Chemistry

Working Paper

Enhancing Molecular Structure Elucidation: MultiModalTransformer for both simulated and experimental spectra

Martin Priessner, Richard Lewis, Jon Paul Janet, Isak Lemurell, Magnus Johansson, Jonathan Goodman, Anna Tomberg

Version 1 posted 15 November 2024

537

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Refine Search

8 results in Jonathan Goodman in Authors: Jonathan Goodman

HSQC Spectra Simulation and Matching for Molecular Identification

Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions

CONFPASS: fast DFT re-optimizations of structures from conformation searches

DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

The DP5 Probability, Quantification and Visualisation of Structural Uncertainty in Single Molecules

Templated Encapsulation of Pt-based Catalysts Promotes High-Temperature Stability to 1,100 °C

Synthesis of Bench-Stable N-Quaternized Ketene N,O-Acetals and Preliminary Evaluation as Reagents in Organic Synthesis

Enhancing Molecular Structure Elucidation: MultiModalTransformer for both simulated and experimental spectra

8 results in Authors: Jonathan Goodman