Results 1 to 10 of about 444,647 (153)
Geometric deep learning for molecular property predictions with chemical accuracy across chemical space [PDF]
Journal of CheminformaticsChemical engineers heavily rely on precise knowledge of physicochemical properties to model chemical processes. Despite the growing popularity of deep learning, it is only rarely applied for property prediction due to data scarcity and limited accuracy ...
Maarten R. Dobbelaere +3 more
doaj +6 more sources
Extending density functional theory with near chemical accuracy beyond pure water [PDF]
Nature Communications, 2023 DFT simulations may be inaccurate in modeling aqueous systems, with results depending on the choice of the exchange-correlation functional. Here, the authors present an integrative method called HF-r2SCAN-DC4 that provides near chemical accuracy in ...
Suhwan Song +5 more
doaj +2 more sources
ChemEngineering, 2021 Group contribution (GC) methods to predict thermochemical properties are of eminent importance to process design. Compared to previous works, we present an improved group contribution parametrization for the heat of formation of organic molecules ...
Robert J. Meier
doaj +3 more sources
Quantum chemical accuracy from density functional approximations via machine learning [PDF]
Nature Communications, 2020 High-level ab initio quantum chemical methods carry a high computational burden, thus limiting their applicability. Here, the authors employ machine learning to generate coupled-cluster energies and forces at chemical accuracy for geometry optimization ...
Mihail Bogojeski +4 more
doaj +2 more sources
Thermo, 2023 Group contribution (GC) methods to predict thermochemical properties are eminently important to process design. Following earlier work which presented a GC model in which, for the first time, chemical accuracy (1 kcal/mol or 4 kJ/mol) was accomplished ...
Robert J. Meier, Paul R. Rablen
doaj +3 more sources
AppliedChem, 2022 Group contribution (GC) methods to predict thermochemical properties are eminently important to process design. We report on a GC parametrization for the heat of formation of organic molecules exhibiting chemical accuracy, i.e., a maximum 1 kcal/mol (4.2
Robert J. Meier
doaj +3 more sources
Automated annotation of chemical names in the literature with tunable accuracy [PDF]
Journal of Cheminformatics, 2011 Background A significant portion of the biomedical and chemical literature refers to small molecules. The accurate identification and annotation of compound name that are relevant to the topic of the given literature can establish links between ...
Zhang Jun D +3 more
doaj +4 more sources
Gaceta Sanitaria, 2021 Objective: This study aimed to evaluate the completeness and accuracy of information on the SDS that has been reported to the SIINAS (Indonesian Industrial Information System).
Dana Hidayat +2 more
doaj +3 more sources
Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling [PDF]
Advanced ScienceCyclodextrins are amphiphilic macromolecular containers that are particularly valuable in applications ranging from biomedicine to environmental science.
Xiaohui Wang +7 more
doaj +2 more sources
Toward Chemical Accuracy for Chemi- and Physisorption with an Efficient Density Functional. [PDF]
J Phys Chem C Nanomater InterfacesUnderstanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can involve both short-range chemical bond formations and long-range physical interactions, e.g., the van der Waals (vdW ...
Kothakonda M +6 more
europepmc +5 more sources