Publications

December 10, 2020

(45) R. Pollice, G. P. Gomes, M. Aldeghi, R. J. Hickman, M. Krenn, C. Lavigne, M. L. D’Addario, A. Nigam, C.-T. Ser, Z. Yao, A. Aspuru-Guzik “Data-driven Strategies for Materials Design”, submitted, 2020

December 9, 2020

(44) M. Christensen, L. Yunker, F. Adedeji, F. Häse, L. Roch, T. Gensch, G. P. Gomes, T. Zepel, M. S. Sigman, A. Aspuru-Guzik, J. Hein “Data-science driven autonomous process optimization”, Preprint on ChemRxiV, 2020, doi.org/10.26434/chemrxiv.13146404

Autonomous process optimization involves the human intervention-free exploration of a range of pre-defined process parameters in order to improve responses such as reaction yield and product […]
December 8, 2020

(43) R. Pollice, P. Friederich, C. Lavigne, G. P. Gomes, A. Aspuru-Guzik “Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Oscillator Strengths”, Preprint on ChemRxiV, 2020, doi.org/10.26434/chemrxiv.13087319

• Patent Applied. https://chemrxiv.org/articles/preprint/Organic_Molecules_with_Inverted_Gaps_between_First_Excited_Singlet_and_Triplet_States_and_Appreciable_Fluorescence_Rates/13087319  
November 11, 2020

(42) H. S. Auhim, B. L. Grigorenko, T. Harris, I. V. Polyakov, G. P. Gomes, I. V. Alabugin, P. J. Rizkallah, A. V. Nemukhin, D. D. Jones “Stalling chromophore maturation of the fluorescent protein Venus reveals the molecular basis of the final oxidation step”, Preprint on bioRxiv, 2020, doi.org/10.1101/2020.10.13.337386

doi.org/10.1101/2020.10.13.337386
November 10, 2020

(41) C. Lavigne, G. P. Gomes‡, R. Pollice‡, A. Aspuru-Guzik “Automatic discovery of chemical reactions using imposed activation”, Preprint on ChemRxiV, 2020, doi.org/10.26434/chemrxiv.13008500.v1

doi.org/10.26434/chemrxiv.13008500.v1
September 10, 2020

(40) G. P. Gomes‡, R. Pollice‡, A. Aspuru-Guzik “Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning”, Preprint on ChemRxiV, 2020, doi.org/10.26434/chemrxiv.12786722.v1

doi.org/10.26434/chemrxiv.12786722.v1
August 10, 2020

(39) S. Kaldas, C.-H. Tien, G. P. Gomes, S. Meyer, M. Sirvinskas, H. Foy, T. Dudding, A. K. Yudin “DABN Borazabicycles: Formation from MIDA Boronates and Their Synthetic Utility”, Preprint on ChemRxiV, 2020, doi.org/10.26434/chemrxiv.12605642.v1

doi.org/10.26434/chemrxiv.12605642.v1
July 10, 2020

(38) G. P. Gomes, G. Xu, X. Zhu, L.-M. Chamoreau, O. Bistri-Aslanoff, S. Roland, I. V. Alabugin, M. Sollogoub “Mapping C-H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions”, Preprint on ChemRxiV, 2020, Version 1, doi: 10.26434/chemrxiv.12167916

doi: 10.26434/chemrxiv.12167916
June 10, 2020

(37) S. C. Davidson, G. P. Gomes, L. R. Kuhn, I. V. Alabugin, A. R. Kennedy, N. C. O. Tomkinson “Organocatalytic sulfoxidation”, Tetrahedron, 2020, doi: 10.1016/j.tet.2020.131784

doi: 10.1016/j.tet.2020.131784 Published ‡ = both authors contributed equally for this publication