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Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation

Journal Article · · ACS Catalysis
 [1];  [2];  [3];  [1];  [2];  [2];  [2]
  1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
  2. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
  3. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of Minnesota, Minneapolis, MN (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0012702; SC0018096
OSTI ID:
1978317
Journal Information:
ACS Catalysis, Vol. 12, Issue 15; ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

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  • Ranocchiari, Marco; Lothschütz, Christian; Grolimund, Daniel
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 468, Issue 2143 https://doi.org/10.1098/rspa.2012.0078
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Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U journal January 2018
Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals journal August 2015
Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis journal April 2016
Functional Independent Scaling Relation for ORR/OER Catalysts journal October 2016
Fractional charge perspective on the band gap in density-functional theory journal March 2008
Insights into Current Limitations of Density Functional Theory journal August 2008
Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories journal April 2010
Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems journal August 2018
Energetics of non-heme iron reactivity: can ab initio calculations provide the right answer? journal January 2020
An efficient local coupled cluster method for accurate thermochemistry of large systems journal October 2011
Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes journal November 2018
Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes journal June 2019
Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes journal June 2006
Two-State Reactivity in Organometallic Gas-Phase Ion Chemistry journal September 1995
Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory journal January 2017
Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach journal March 2018
Imidazole Nitrogens of Two Histidine Residues Participating in N–H···N Hydrogen Bonds in Protein Structures: Structural Bioinformatics Approach Combined with Quantum Chemical Calculations journal January 2018
Frequent side chain methyl carbon-oxygen hydrogen bonding in proteins revealed by computational and stereochemical analysis of neutron structures: Side Chain Carbon-Oxygen Hydrogen Bonding in Proteins journal January 2015
Why are Hydrogen Bonds Directional? journal September 2016
Low-barrier hydrogen bonds and enzymic catalysis journal June 1994
When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins journal January 2021
Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis journal March 2019
Accurate geometries for “Mountain pass” regions of the Ramachandran plot using quantum chemical calculations journal January 2018
Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview journal February 2018
Density Functional Theory and Hydrogen Bonds: Are We There Yet? journal February 2015
Can (semi)local density functional theory account for the London dispersion forces? journal October 1994
A density‐functional study of the intermolecular interactions of benzene journal November 1996
Unraveling the structural and chemical features of biological short hydrogen bonds journal January 2019
Cation–π interactions in protein–ligand binding: theory and data-mining reveal different roles for lysine and arginine journal January 2018
Reactivity of an Fe IV -Oxo Complex with Protons and Oxidants journal September 2016
Bioinspired Hydrogen Bond Motifs in Ligand Design:  The Role of Noncovalent Interactions in Metal Ion Mediated Activation of Dioxygen journal January 2005
Effects of Noncovalent Interactions on High-Spin Fe(IV)–Oxido Complexes journal June 2020
Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery journal June 2022
Machine learning in catalysis journal April 2018
Machine Learning for Catalysis Informatics: Recent Applications and Prospects journal December 2019
Interpretable machine learning for knowledge generation in heterogeneous catalysis journal March 2022
Machine learning meets volcano plots: computational discovery of cross-coupling catalysts journal January 2018
Data-powered augmented volcano plots for homogeneous catalysis journal January 2020
Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization journal March 2020
Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning journal February 2021
Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery journal May 2021
Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States journal September 2021
Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning journal July 2021
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning journal June 2020
Realizing the data-driven, computational discovery of metal-organic framework catalysts journal March 2022
Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks journal July 2021

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