Results 91 to 100 of about 769 (146)

Elucidating the Origins of Trends and Selectivities of Organic Reactions through Computations and Data Analysis Techniques

In this dissertation, a novel method for analyzing computed transition states (TS) for organic reactions is disclosed. It introduces the use of localization-delocalization matrices as parameters in a linear free energy relationship to determine the ...
Richardson, H. Camille
core  

Polarizability matters in enantio-selection. [PDF]

Nat Commun
Chen F, Chen Y, Chang XY, He D, Yang Q, Wang DZ, Xu C, Yu P, Xing X.   +8 more
europepmc   +1 more source

Radical ligand transfer: mechanism and reactivity governed by three-component thermodynamics. [PDF]

Chem Sci
Wojdyla Z, Srnec M.
europepmc   +1 more source

Catalyzing Carbohydrate Cleavage: Glycosidases and Their Mechanisms. [PDF]

Chem Rev
Overkleeft HS, Davies GJ, Williams SJ.
europepmc   +1 more source

WDR5 Binding to Histone Serotonylation Is Driven by an Edge-Face Aromatic Interaction with Unexpected Electrostatic Effects. [PDF]

J Am Chem Soc
Travis CR, Henriksen HC, Wilkinson JR, Schomburg NK, Treacy JW, Kean KM, Houk KN, Waters ML.   +7 more
europepmc   +1 more source

Quantifying the Accuracy, Uncertainty, and Sensitivity of Soil Geochemical Multisurface Models. [PDF]

Environ Sci Technol
Wiersma W, Van Eynde E, Comans RNJ, Groenenberg JE.   +3 more
europepmc   +1 more source

Development and evaluation of an effective solubility prediction model for pharmaceuticals in organic solvents using machine learning based on eXtreme Gradient Boosting. [PDF]

Sci Rep
Valavi M, Assareh M, Khoshsima A, Svärd M.   +3 more
europepmc   +1 more source

Modeling sorption of environmental organic chemicals from water to soils. [PDF]

Water Res X
Zhang Z, Wang S, Brown TN, Sangion A, Arnot JA, Li L.   +5 more
europepmc   +1 more source

Investigations via Kinetics and Multivariate Linear Regression Models of the Mechanism and Origins of Regioselectivity in a Palladium-Catalyzed Aryne Annulation. [PDF]

ACS Catal
Plasek EE, Denman BN, Roberts CC.
europepmc   +1 more source

The Impact of PET Imaging on Translational Medicine: Insights from Large-Animal Disease Models. [PDF]

Biomolecules
Deng Z, Xi P, Zheng D, Xie Z, Meng X, Ren Q.   +5 more
europepmc   +1 more source