Results 221 to 230 of about 272,199 (280)

ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants. [PDF]

J Chem Inf Model
Santos DP, Dias-Silva JR, Júnior LHKQ, de Oliveira HCB.   +3 more
europepmc   +1 more source

Parametrizing reaction probabilities for proton transfers in protic ionic liquids. [PDF]

Front Chem
Gődény M, Palmisano A, Schröder C.
europepmc   +1 more source

Neuroprotective mechanisms of cobalamin in ischemic stroke insights from network pharmacology and molecular simulations. [PDF]

Sci Rep
Zhou L, Cai Y, Wu H, Wang J, Xiao F, Liu P, Yang Q.   +6 more
europepmc   +1 more source

Oxidative Ring-Opening of Dimethylfuran in Zeolitic Imidazolate Frameworks through Computational Design. [PDF]

J Phys Chem C Nanomater Interfaces
Le TT, Kiapi MRA, Menon D, Fairen-Jimenez D, Ortuño MA.   +4 more
europepmc   +1 more source

Molecular-Scale Insights into the Interactions between Perfluoroalkyl Substances and Polyethylene. [PDF]

J Phys Chem B
Thomaz DF, Lima ERA, Vernin NS.
europepmc   +1 more source

Atomistic Blueprinting of Electrochemical CO Reduction Reaction Pathways over Transition Metal Phosphides. [PDF]

Molecules
Awais M, Abghoui Y.
europepmc   +1 more source

Compensation effects between the apparent activation energy and pre-exponential factor in simple models of electrocatalytic hydrogen evolution.

Faraday Discuss
Fingerhut J, Snitkoff-Sol RZ, Albers M, Vos RE, van der Heijden O, Koper MTM.   +5 more
europepmc   +1 more source