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Conformation Dependent Features of Bisphosphine Ligands

https://doi.org/10.1021/acs.joc.5c01682

Stenfors, Brock A; Cadge, Jamie A; Aikonen, Santeri; Luchini, Guilian; Wahlers, Jessica; Koh, Kevin; Muuronen, Mikko; Menche, Maximilian; Pfeifle, Mark; Keto, Angus; et al (September 2025, The Journal of Organic Chemistry)

Free, publicly-accessible full text available September 22, 2026
Molecular Complexity-Inspired Synthetic Strategies toward the Calyciphylline A-Type Daphniphyllum Alkaloids Himalensine A and Daphenylline

https://doi.org/10.1021/jacs.4c11252

Wright, Brandon A; Okada, Taku; Regni, Alessio; Luchini, Guilian; Sowndarya_S_V, Shree; Chaisan, Nattawadee; Kölbl, Sebastian; Kim, Sojung F; Paton, Robert S; Sarpong, Richmond (November 2024, Journal of the American Chemical Society)

Free, publicly-accessible full text available November 20, 2025
Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters

https://doi.org/10.1021/acsphyschemau.3c00045

Luchini, Guilian; Paton, Robert_S (February 2024, ACS Physical Chemistry Au)
Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties

https://doi.org/10.1021/acs.accounts.0c00745

Gallegos, Liliana C.; Luchini, Guilian; St. John, Peter C.; Kim, Seonah; Paton, Robert S. (February 2021, Accounts of Chemical Research)

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GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

https://doi.org/10.12688/f1000research.22758.1

Luchini, Guilian; Alegre-Requena, Juan V.; Funes-Ardoiz, Ignacio; Paton, Robert S. (January 2020, F1000Research)

GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation of translational, rotational, vibrational and electronic partition functions. Changes in concentration, pressure, and temperature can be applied, and deficiencies in the rigid rotor harmonic oscillator treatment can be corrected. Vibrational scaling factors can also be applied by automatic detection of the level of theory and basis set. Absolute and relative thermochemical values are output to text and graphical plots in seconds. GoodVibes provides a transparent and reproducible way to process raw computational data into publication-quality tables and figures without the use of spreadsheets.
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