Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities
Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
Selective methane oxidation to methanol on Cu-oxo dimers stabilized by zirconia nodes of an NU-1000 metal–organic framework
Mononuclear and dinuclear copper species were synthesized at the nodes of an NU-1000
metal–organic framework (MOF) via cation exchange and subsequent oxidation at 200° C in …
metal–organic framework (MOF) via cation exchange and subsequent oxidation at 200° C in …
New strategies for direct methane-to-methanol conversion from active learning exploration of 16 million catalysts
Despite decades of effort, no earth-abundant homogeneous catalysts have been discovered
that can selectively oxidize methane to methanol. We exploit active learning to …
that can selectively oxidize methane to methanol. We exploit active learning to …
Structure–activity relationships that identify metal–organic framework catalysts for methane activation
In this work, we leverage advances in computational screening based on periodic density
functional theory (DFT) to study a diverse set of experimentally derived metal–organic …
functional theory (DFT) to study a diverse set of experimentally derived metal–organic …
Mechanistic insights into substrate positioning that distinguish non-heme Fe (II)/α-ketoglutarate-dependent halogenases and hydroxylases
Non-heme iron halogenases and hydroxylases activate inert C–H bonds to selectively
catalyze the functionalization of diverse biological products under physiological conditions …
catalyze the functionalization of diverse biological products under physiological conditions …
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 …
Metal–Organic Framework (MOF)‐based materials as heterogeneous catalysts for C− H bond activation
M Liu, J Wu, H Hou - Chemistry–A European Journal, 2019 - Wiley Online Library
Converting light hydrocarbons such as methane, ethane, propane, and cyclohexane into
value‐added chemicals and fuel products by means of direct C− H functionalization is an …
value‐added chemicals and fuel products by means of direct C− H functionalization is an …
Using Computational Chemistry to Reveal Nature's Blueprints for Single-Site Catalysis of C–H Activation
The challenge of activating inert C–H bonds motivates a study of catalysts that draws from
what can be accomplished by natural enzymes and translates these advantageous features …
what can be accomplished by natural enzymes and translates these advantageous features …
Beyond density functional theory: the multiconfigurational approach to model heterogeneous catalysis
Catalytic processes are crucially important for many practical chemical applications.
Heterogeneous catalysts are especially appealing because of their high stability and the …
Heterogeneous catalysts are especially appealing because of their high stability and the …