[18F]Difluorocarbene for Positron Emission Tomography

Sap, J. B. S.; Meyer, C. F.; Ford, J.; Straathof, N. J. W.; Dürr, A. B.; Lelos, M. J.; Paisey, S. J.; Mollner, T. A.; Hell, S. A.; Trabanco, A.; Genicot, C.; am Ende, C. W.; Paton, R. S.; Tredwell, M.; Gouverneur, V. Nature 2022 DOI: 10.1038/s41586-022-04669-2

Asymmetric Azidation under Hydrogen Bonding Phase-Transfer Catalysis: A Combined Experimental and Computational Study

Wang, J.; Horwitz, M.; Dürr, A.; Ibba, F.; Pupo, G.; Gao, Y.; Ricci, P.; Christensen, K.; Pathak, T.; Claridge, T. W.; Lloyd-Jones, G.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2022, 144, 4572–4584

Reading and Erasing of the Phosphonium Analogue of Trimethyllysine by Epigenetic Proteins

Kamps, J. J. A. G.; Belle, R.; Poater, J.; Kumar, K.; Pieters, B. J. G. E.; Salah, E.; Brown, T.;  Claridge, T. D. W.; Paton, R. S.; Bickelhaupt, F. M.; Kawamura, A.; Schofield, C. J.; Mecinović, J. Commun. Chem. 2022. DOI: 10.1038/s42004-022-00640-4

Phosphorus-Mediated sp2-sp3 Couplings for Selective C–H Fluoroalkylation of Complex Azines

Zhang, X.; Nottingham, K. G.; Patel, C.; Alegre-Requena, J. V.; Levy, J. N.; Paton, R. S.; McNally, A. Nature 2021, 594, 217–222.

Mechanistic Investigation of Rh (I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

van Dijk, L.; Ardkhean, R.; Sidera, M.; Karabiyikoglu, S.; Sari, O.; Claridge, T. D. W.; Paton, R. S.; Fletcher, S. P. Nat. Catal. 2021, 4, 284–292

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Goodvibes

A Python program to compute quasi-harmonic thermochemical data and potential energy surface diagrams from frequency calculations at a given temperature/concentration, corrected for the effects of vibrational scaling-factors. All (electronic, translational, rotational and vibrational) partition functions are recomputed and can be correct to any temperature or concentration. The first public version of GoodVibes was released in 2016 and it has undergone several revisions since, during which time it has been used by many groups around the world. The program is described in the publication: GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

Asymmetric Total Synthesis and Determination of the Absolute Configuration of (+)-Srilankenyne via Sequence-sensitive Halogenations Guided by Conformational Analysis

Jang, H.; Kwak, S. Y.; Lee, D.; Alegre-Requena, J. V.; Kim, H.; Paton, R. S.; Kim, D. Org. Lett. 2021, 23, 1321–1326

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pyQRC

QRC is an abbreviation of Quick Reaction Coordinate. This provides a quick alternative to IRC (intrinsic reaction coordinate) calculations. The program will read a Gaussian frequency calculation and will create a new input file which has been projcted from the final coordinates along the Hessian eigenvector with a negative force constant. The magnitude of displacement can be adjusted on the command line. By default the projection will be in a positive sense (in relation to the imaginary normal mode) and the level of theory in the new input file will match that of the frequency calculation. A common application for pyQRC is in distorting ground state structures to remove annoying imaginary frequencies after reoptimization. This code has, in some form or other, been in use since around 2010.

An Alkyne Linchpin Strategy for Drug: Pharmacophore Conjugation: Experimental and Computational Realization of a meta-Selective Inverse Sonogashira Coupling

Porey, S.; Zhang, X.; Bhowmick, S.; Singh, V. K.; Guin, S.; Paton, R. S.; Maiti, D. J. Am. Chem. Soc. 2020, 142, 3762–3774