Results 61 to 70 of about 102,481 (122)

PiNN: Equivariant Neural Network Suite for Modeling Electrochemical Systems. [PDF]

J Chem Theory Comput
Li J, Knijff L, Zhang ZY, Andersson L, Zhang C.   +4 more
europepmc   +1 more source

Understanding Conformation Importance in Data-Driven Property Prediction Models. [PDF]

J Chem Inf Model
Hamakawa Y, Miyao T.
europepmc   +1 more source

Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium-Bearing MgC_nH Carbon Chains and Related Isomers. [PDF]

J Comput Chem
Gomes AKMS, Oliveira RR, Cardozo TM, Fantuzzi F.   +3 more
europepmc   +1 more source

Molecular analysis and design using generative artificial intelligence <i>via</i> multi-agent modeling.

Mol Syst Des Eng
Stewart I, Buehler MJ.
europepmc   +1 more source

Modeling Dipolar Molecules with PCP-SAFT: A Vector Group-Contribution Method. [PDF]

ACS Omega
Hemprich C, Rehner P, Esper T, Gross J, Roskosch D, Bardow A.   +5 more
europepmc   +1 more source

CO₂ reduction to CO on an iron-porphyrin complex with crown-ether appended cation-binding site.

Dalton Trans
Zhu C, Surendran AK, D'Agostino C, Roithová J, de Visser SP.   +4 more
europepmc   +1 more source

Overcoming Energy Storage-Loss Trade-Offs in Polymer Dielectrics Through the Synergistic Tuning of Electronic Effects in π-Conjugated Polystyrenes. [PDF]

Adv Sci (Weinh)
Cheng Y, Gong H, Zhang M, Ji Q, Zhang G, Zhang X, Zhang Z.   +6 more
europepmc   +1 more source

Photodimerization of Ferroelectric <i>N</i>,<i>N</i>'-Ditetradecyl-stilbenediamide Derivative. [PDF]

J Am Chem Soc
Zhang Y, Takeda T, Akutagawa T.
europepmc   +1 more source

DFT investigation of iron-doped boron nitride nanoparticles for anastrozole drug delivery and molecular interaction. [PDF]

Sci Rep
Akbar MJ, Wali AF, Talath S, Aljasser A, Aldurdunji MM, Alqahtani F, Sridhar SB, Begum MY, Hani U.   +8 more
europepmc   +1 more source