Coordination and activation of nitrous oxide by iron zeolites

Second-Sphere Effects on Methane Hydroxylation in Cu-Zeolites

(2018) Benjamin E. R. Snyder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

(2018) Benjamin E. R. Snyder et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C–H Bond

(2018) Max L. Bols et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations

(2017) Simon D. Hallaert et al.   INORGANIC CHEMISTRY

Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

(2017) Evgeny A. Pidko   ACS Catalysis

Dynamic structural flexibility of Fe-MOF-5 evidenced by 57Fe Mössbauer spectroscopy

(2017) C. K. Brozek et al.   Inorganic Chemistry Frontiers

The active site of low-temperature methane hydroxylation in iron-containing zeolites

(2016) Benjamin E. R. Snyder et al.   NATURE

Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

(2016) Florian Göltl et al.   ACS Catalysis

Advances in theory and their application within the field of zeolite chemistry

(2015) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

[Cu2O]2+ Active Site Formation in Cu–ZSM-5: Geometric and Electronic Structure Requirements for N2O Activation

(2014) Ming-Li Tsai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites

(2014) Dianne J. Xiao et al.   Nature Chemistry

Study on the direct decomposition of nitrous oxide over Fe-beta zeolites: From experiment to theory

(2011) Biaohua Chen et al.   CATALYSIS TODAY

Charge Transfer Analysis on the Direct Decomposition of Nitrous Oxide over Fe-BEA Zeolite: An Experimental and Density Functional Study

(2011) Ning Liu et al.   Journal of Physical Chemistry C

A Structurally Characterized Nitrous Oxide Complex of Vanadium

(2011) Nicholas A. Piro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Binding and Activation of N2O at Transition-Metal Centers: Recent Mechanistic Insights

(2010) William B. Tolman   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Adsorption of NO and N2O on Fe-BEA and H-BEA zeolites

(2010) Yuli Wang et al.   APPLIED SURFACE SCIENCE

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

(2010) An Ghysels et al.   Journal of Chemical Information and Modeling

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption and reactivity of nitrogen oxides (NO2, NO, N2O) on Fe–zeolites

(2009) Mickaël Rivallan et al.   JOURNAL OF CATALYSIS

A [Cu2O]2+core in Cu-ZSM-5, the active site in the oxidation of methane to methanol

(2009) Julia S. Woertink et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA