Results 201 to 210 of about 8,649 (251)

A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era. [PDF]

J Chem Theory Comput
Li Z, Chen X, Wen H, Zhang RQ, Li M, Zhang X, Yin H, Yang Q, Lam KY, Lio P, Yiu SM.   +10 more
europepmc   +1 more source

Direct Ab Initio Simulation of the Synthesis of BaZrO₃ and the Microstructure Impacts on Proton Transport. [PDF]

ACS Nano
Bunting RJ, Paul R, Rampal N, Wood BC, Ogitsu T, Varley JB, Pham TA.   +6 more
europepmc   +1 more source

Decoupling Size from Shape: Cellular Sheaf Laplacians as Ligand Geometry Descriptors for Binding Affinity Prediction. [PDF]

Int J Mol Sci
Akgüller Ö, Balcı MA, Cioca G.
europepmc   +1 more source

Data-Driven Discovery of Quaternary Ammonium Interlayers for Efficient and Thermally Stable Perovskite Solar Cells. [PDF]

Adv Mater
Kim J, Park YJ, Jeon C, Shin N, Park J, Lee S, Im J, Yoon S, Seok SI.   +8 more
europepmc   +1 more source

Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes.

Digit Discov
Gee W, Doyle A, Vargas S, Alexandrova AN.   +3 more
europepmc   +1 more source

Machine learning-driven prediction of ultrafast spin relaxation in metal halide perovskites for spintronic applications. [PDF]

Chem Sci
Li J, Chen M, Wang P, Li X, Huang Y, Ding K, Mao L, Xiang XD, Chen X.   +8 more
europepmc   +1 more source

Molecular quantum similarity using conceptual DFT descriptors

Journal of Chemical Sciences, 2005
This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ(r), shape function σ(r), the Fukui functions f+(r) and f−(r) and local softness s+(r) and s−(r).
Patrick Bultinck, Ramon Carbö-D̈Orca, Bultinck Patrick   +2 more
exaly   +3 more sources

Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors

Open Journal of Applied Sciences, 2021
A 3-Dimension-Quantitative Structure-Activity Relationship (3D-QSAR1) approach is applied for the prediction of accurate chemical products made from biological activity and toxicity. Quantum chemical technique allows the construction of the molecular descriptors.
Ahmad Nazib Alias, Zubainun Mohamed Zabidi   +1 more
exaly   +3 more sources

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QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors

European Journal of Medicinal Chemistry, 2009
Quantitative relationships between the molecular structure and the biological activity of 49 isosteric salicylamide derivatives as potential antituberculotics with a new mechanism of action against three Mycobacterial strains were investigated. The molecular structures were represented by quantum chemical B3LYP/6-31G( *) based molecular descriptors.
Rafael Dolezal, Patrick Bultinck, Karel Waisser   +2 more
exaly   +3 more sources