Predictive and mechanistic multivariate linear regression models for reaction development
CB Santiago, JY Guo, MS Sigman - Chemical science, 2018 - pubs.rsc.org
Multivariate Linear Regression (MLR) models utilizing computationally-derived and
empirically-derived physical organic molecular descriptors are described in this review …
empirically-derived physical organic molecular descriptors are described in this review …
Metal-catalyzed carbon–carbon bond cleavage of unstrained alcohols
The functionalization of molecules by cleaving inert carbon–carbon single bonds is
regarded as a great synthetic challenge due to their inherent stability. In recent years …
regarded as a great synthetic challenge due to their inherent stability. In recent years …
Base-Catalyzed Aryl-B(OH)2 Protodeboronation Revisited: From Concerted Proton Transfer to Liberation of a Transient Aryl Anion
Pioneering studies by Kuivila, published more than 50 years ago, suggested ipso
protonation of the boronate as the mechanism for base-catalyzed protodeboronation of …
protonation of the boronate as the mechanism for base-catalyzed protodeboronation of …
Elucidating the mechanism of excited-state bond homolysis in nickel–bipyridine photoredox catalysts
Ni 2, 2′–bipyridine (bpy) complexes are commonly employed photoredox catalysts of bond-
forming reactions in organic chemistry. However, the mechanisms by which they operate are …
forming reactions in organic chemistry. However, the mechanisms by which they operate are …
Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
B Meyer, B Sawatlon, S Heinen, OA Von Lilienfeld… - Chemical …, 2018 - pubs.rsc.org
The application of modern machine learning to challenges in atomistic simulation is gaining
attraction. We present new machine learning models that can predict the energy of the …
attraction. We present new machine learning models that can predict the energy of the …
Pursuit of noncovalent interactions for strategic site-selective catalysis
Selective reactions on structures of high complexity can move beyond the mind's eye and
proof-of-principle. Enhanced understanding of noncovalent interactions and their …
proof-of-principle. Enhanced understanding of noncovalent interactions and their …
Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIVO
Computational high-throughput screening is an essential tool for catalyst design, limited
primarily by the efficiency with which accurate predictions can be made. In bulk …
primarily by the efficiency with which accurate predictions can be made. In bulk …
Comparing quantitative prediction methods for the discovery of small-molecule chiral catalysts
Advances in density functional theory (DFT) mean that it is now possible to study catalytic
reactions with sufficient accuracy that the results compare favourably with experiment. These …
reactions with sufficient accuracy that the results compare favourably with experiment. These …
A review on reaction mechanisms of metal-catalyzed deoxygenation process in bio-oil model compounds
Bio-oil is a potential liquid fuel source which can be produced through the pyrolysis of
biomass. Catalytic deoxygenation is an instrumental step for the defunctionalization of bio …
biomass. Catalytic deoxygenation is an instrumental step for the defunctionalization of bio …
Photocatalytic E → Z Isomerization of Polarized Alkenes Inspired by the Visual Cycle: Mechanistic Dichotomy and Origin of Selectivity
JB Metternich, DG Artiukhin, MC Holland… - The Journal of …, 2017 - ACS Publications
Iteratively executed with exquisite spatial and temporal control, the selective isomerization of
polarized alkenes underpins a plethora of complex biological processes ranging from …
polarized alkenes underpins a plethora of complex biological processes ranging from …