Electronic structure modeling of metal–organic frameworks

JL Mancuso, AM Mroz, KN Le, CH Hendon - Chemical reviews, 2020 - ACS Publications
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Metal–organic and covalent organic frameworks as single-site catalysts

SMJ Rogge, A Bavykina, J Hajek, H Garcia… - Chemical Society …, 2017 - pubs.rsc.org
Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are
spatially separated in a given solid and, ideally, structurally identical. In this review, the …

[HTML][HTML] The ONIOM method and its applications

LW Chung, WMC Sameera, R Ramozzi… - Chemical …, 2015 - ACS Publications
The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities

KD Vogiatzis, MV Polynski, JK Kirkland… - Chemical …, 2018 - ACS Publications
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 …

Density functional theory for transition metals and transition metal chemistry

CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Computational design of functionalized metal–organic framework nodes for catalysis

V Bernales, MA Ortuño, DG Truhlar… - ACS Central …, 2018 - ACS Publications
Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs)
has opened the door to an increasing number of possible catalytic applications. The great …

Remarkable Lewis acid catalytic performance of the scandium trimesate metal organic framework MIL-100 (Sc) for C–C and C [double bond, length as m-dash] N …

L Mitchell, B Gonzalez-Santiago, JPS Mowat… - Catalysis Science & …, 2013 - pubs.rsc.org
The porous metal organic frameworks scandium trimesate MIL-100 (Sc), scandium
terephthalates MIL-101 (Sc), MIL-88B (Sc) and MIL-68 (Sc), scandium 4, 4′-biphenyl …

Multiscale model for a metal–organic framework: High-spin rebound mechanism in the reaction of the oxoiron (IV) species of Fe-MOF-74

H Hirao, WKH Ng, AMP Moeljadi, S Bureekaew - ACS Catalysis, 2015 - ACS Publications
We performed ONIOM QM/MM calculations to understand how ethane is hydroxylated and
ethanol is converted to acetaldehyde by an oxoiron (IV) species generated within an iron …

Atomic charges for modeling metal–organic frameworks: Why and how

S Hamad, SRG Balestra, R Bueno-Perez… - Journal of Solid State …, 2015 - Elsevier
Atomic partial charges are parameters of key importance in the simulation of Metal–Organic
Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly …

Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization

M Vandichel, F Vermoortele, S Cottenie, DE De Vos… - Journal of …, 2013 - Elsevier
Abstract Industrial (−)-menthol production generally relies on the hydrogenation of (−)-
isopulegol, which is in turn produced with high selectivity by cyclization of (+)-citronellal. This …