Results 181 to 190 of about 520,105 (223)

Machine learning guided discovery of water stable metal-organic frameworks for photocatalytic hydrogen production. [PDF]

Chem Sci
Niu X, Zhang Z, Wu X, Liu Y, Cui Y, Jiang J.   +5 more
europepmc   +1 more source

Characterisation of Chronic Pain Syndrome in Patients With Functional Neurological Disorder. [PDF]

Eur J Pain
Azzopardi S, Garcin B, Mesrati F, Lefaucheur JP, Ng Wing Tin S.   +4 more
europepmc   +1 more source

Challenges in data-driven catalysis modelling: case study on palladium-NHC catalyzed Suzuki-Miyaura reactions. [PDF]

Chem Sci
Voloshkin VA, Valsecchi C, Medina F, Lefort L, Muuronen M, Jouffroy M, Nolan SP.   +6 more
europepmc   +1 more source

IPQ Descriptor

, 2023
openaire   +1 more source

Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.

Digit Discov
Hinostroza Caldas A, Kokorin A, Tkatchenko A, Medrano Sandonas L.   +3 more
europepmc   +1 more source

Descriptor 3

, 2012
openaire   +2 more sources

Molecular Descriptors

2016
Despite the number of available chemicals growing exponentially, testing of their toxicological and environmental behavior is often a critical issue and alternative strategies are required. Additionally, there is the need to predict properties of not yet synthesized compounds to reduce the costs of synthesis, selecting only those that have the maximal ...
Mauri, A, CONSONNI, VIVIANA, TODESCHINI, ROBERTO   +2 more
openaire   +2 more sources

One-two descriptor

Journal of Mathematical Chemistry, 2010
In this paper, we introduce the one-two descriptor. The one-two descriptors is the sum of the vertex contributions such that each pendant vertex contributes 1, each vertex of degree two adjacent to pendant vertex contributes 2, and each vertex of degree higher than two also contributes 2.
Vukičević, Damir, Bralo, Marin, Klarić, Ana, Markovina, Antonija, Spahija, Dina, Tadić, Ana, Žilić, Ana   +6 more
openaire   +2 more sources