Results 121 to 130 of about 17,173,168 (192)

AI-driven computational drug design: tools, workflow and challenges. [PDF]

RSC Adv
Dhir R, Ghosh P, Sharma D, Asati V.
europepmc   +1 more source

Leveraging Large Language Models for Understanding Fundamental Principles of Catalysis. [PDF]

J Phys Chem C Nanomater Interfaces
Michtavy SS, Perera SMHD, Porosoff MD.
europepmc   +1 more source

Discovering Early-Stage Gas Generation Kinetics Enables Thermal Runaway Early Warning in Lithium-Ion Batteries. [PDF]

Adv Sci (Weinh)
Zhang J, Guo Q, Liu S, Li S, Kong X, Han D, Huang Z.   +6 more
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Secondary Ion-Ice Chemistry in UV-Irradiated Oxygen Ice: New Astrochemical Models Including Bulk Ionic Species. [PDF]

ACS Earth Space Chem
Darnell K, Lopez-Sanders D, Warren D, Carroll RA, Stanley E, Majumdar L, Caselli P, Arumainayagam CR, Shingledecker CN.   +8 more
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Methods for the establishment of enzymatic mechanisms - from QM to ML. [PDF]

Chem Sci
Neves RPP, Coimbra JTS, Paiva P, Raucci U, Das S, Calixto AR, Ribeiro AJM, Sousa JPM, Ferreira P, Trizio E, Fernandes PA, Parrinello M, Ramos MJ.   +12 more
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Modeling and Simulating Complex Conflict Management Using Reaction Networks. [PDF]

Entropy (Basel)
Veloz T, Bruin D, De Coning C.
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Mathematical modeling for a primitive form of habituation in an amoeba. [PDF]

J Math Biol
Nishi K, Tero A, Nishigami Y, Nakagaki T.   +3 more
europepmc   +1 more source

Transfer learning for reaction optimisation: overview of its applications and limits. [PDF]

Chem Sci
Senthil Vel A, Llobet M, Mabit T, Felpin FX.   +3 more
europepmc   +1 more source

Modeling Targeted Mechanochemistry in Polymeric Solids. [PDF]

Chem Rev
Jeong BC, Statt A.
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Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms. [PDF]

Chem Rev
Chawla NV, González-Montiel GA, Guo K, Guo T, Hua T, Huang X, Inae E, Jiang M, Le K, Liu G, Maier JC, Moniz N, Nogueira B, Pan D, Piguave BV, Savoie BM, Schofield AB, Shen Y, Taylor A, Zhang X, Zhu Y, Wiest O.   +21 more
europepmc   +1 more source