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Journal of the American Chemical Society|January 28, 2025
Probing London Dispersion in Proton-Bound Onium Ions: Are Alkyl-Alkyl Steric Interactions Reliably Modeled?Vladimir Gorbachev, Adélaïde Savoy, Alexandra Tsybizova, et al.
The Journal of Physical Chemistry. A|March 14, 2024
Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry MethodKjell Jorner, Robert Pollice, Cyrille Lavigne, et al.
Chemical Science|December 22, 2022
Guided discovery of chemical reaction pathways with imposed activationCyrille Lavigne, Gabe Gomes, Robert Pollice, et al.
Chemical Science|February 16, 2024
Artificial design of organic emitters <i>via</i> a genetic algorithm enhanced by a deep neural networkAkshatKumar Nigam, Robert Pollice, Pascal Friederich, et al.
Organic & Biomolecular Chemistry|April 6, 2019
Investigations of the generality of quaternary ammonium salts as alkylating agents in direct C-H alkylation reactions: solid alternatives for gaseous olefinsDavid Schönbauer, Manuel Spettel, Robert Pollice, et al.
ACS Catalysis|April 4, 2015
Mechanistic and Kinetic Studies of the Direct Alkylation of Benzylic Amines: A Formal C(sp<sup>3</sup>)-H Activation Proceeds Actually via a C(sp<sup>2</sup>)-H Activation PathwayRobert Pollice, Navid Dastbaravardeh, Nada Marquise, et al.
The Journal of Chemical Physics|March 15, 2023
Inverse molecular design and parameter optimization with Hückel theory using automatic differentiationRodrigo A Vargas-Hernández, Kjell Jorner, Robert Pollice, et al.
Chemical Science|June 14, 2021
Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIESAkshatKumar Nigam, Robert Pollice, Mario Krenn, et al.
Digital Discovery|November 28, 2023
Recent advances in the self-referencing embedded strings (SELFIES) libraryAlston Lo, Robert Pollice, AkshatKumar Nigam, et al.
ACS Applied Materials & Interfaces|May 10, 2024
Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap MoleculesDanillo Valverde, Cher Tian Ser, Gaetano Ricci, et al.
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