17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites

Solvation and Mobilization of Copper Active Sites in Zeolites by Ammonia: Consequences for the Catalytic Reduction of Nitrogen Oxides

(2020) Christopher Paolucci et al.   ACCOUNTS OF CHEMICAL RESEARCH

Water Is the Oxygen Source for Methanol Produced in Partial Oxidation of Methane in a Flow Reactor over Cu-SSZ-13

(2020) Aibolat Koishybay et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and Reactivity of Oxygen-Bridged Diamino Dicopper(II) Complexes in Cu-Ion-Exchanged Chabazite Catalyst for NH3-Mediated Selective Catalytic Reduction

(2020) Chiara Negri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Autoreduction of Copper in Zeolites: Role of Topology, Si/Al ratio and Copper Loading

(2019) Vitaly L. Sushkevich et al.   Journal of Physical Chemistry C

Speciation of Cu Cations in Cu-CHA Catalysts for NH3-SCR: Effects of SiO2/AlO3 Ratio and Cu-Loading Investigated by Transient Response Methods

(2019) R. Villamaina et al.   ACS Catalysis

Fast room temperature lability of aluminosilicate zeolites

(2019) Christopher J. Heard et al.   Nature Communications

Water Molecules Facilitate Hydrogen Release in Anaerobic Oxidation of Methane to Methanol over Cu/Mordenite

(2019) Dennis Palagin et al.   ACS Catalysis

Evolution of active sites during selective oxidation of methane to methanol over Cu-CHA and Cu-MOR zeolites as monitored by operando XAS

(2018) Elisa Borfecchia et al.   CATALYSIS TODAY

Revisiting copper reduction in zeolites: the impact of autoreduction and sample synthesis procedure

(2018) Vitaly L. Sushkevich et al.   CHEMICAL COMMUNICATIONS

Probing Axial Water Bound to Copper in Tutton Salt Using Single Crystal 17O-ESEEM Spectroscopy

(2018) Michael J Colaneri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Copper Coordination to Water and Ammonia in CuII-Exchanged SSZ-13: Atomistic Insights from DFT Calculations and in Situ XAS Experiments

(2018) B. Kerkeni et al.   Journal of Physical Chemistry C

Modeling of EPR Parameters for Cu(II): Application to the Selective Reduction of NOx Catalyzed by Cu-Zeolites

(2018) Estefanía Fernández et al.   TOPICS IN CATALYSIS

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Cu-CHA – a model system for applied selective redox catalysis

(2018) Elisa Borfecchia et al.   CHEMICAL SOCIETY REVIEWS

On the Mechanism Underlying the Direct Conversion of Methane to Methanol by Copper Hosted in Zeolites; Braiding Cu K-Edge XANES and Reactivity Studies

(2018) Mark A. Newton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Nuclearity of the Active Site for Methane to Methanol Conversion in Cu-Mordenite: A Quantitative Assessment

(2018) Dimitrios K. Pappas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double-slit photoelectron interference in strong-field ionization of the neon dimer

(2018) Maksim Kunitski et al.   Nature Communications

Electronic and Geometrical Structure of Zn+ Ions Stabilized in the Porous Structure of Zn-Loaded Zeolite H-ZSM-5: A Multifrequency CW and Pulse EPR Study

(2017) Elena Morra et al.   Journal of Physical Chemistry C

Dynamic multinuclear sites formed by mobilized copper ions in NOxselective catalytic reduction

(2017) Christopher Paolucci et al.   SCIENCE

Composition-driven Cu-speciation and reducibility in Cu-CHA zeolite catalysts: a multivariate XAS/FTIR approach to complexity

(2017) A. Martini et al.   Chemical Science

Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites

(2016) Christopher Paolucci et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification and Quantification of Copper Sites in Zeolites by Electron Paramagnetic Resonance Spectroscopy

(2016) Anita Godiksen et al.   TOPICS IN CATALYSIS

Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites

(2016) Ambarish R. Kulkarni et al.   ACS Catalysis

Covalency-reinforced oxygen evolution reaction catalyst

(2015) Shunsuke Yagi et al.   Nature Communications

Spectroscopy and Redox Chemistry of Copper in Mordenite

(2014) Pieter Vanelderen et al.   CHEMPHYSCHEM

Hydrothermal stability of CuSSZ13 for reducing NOx by NH3

(2014) Young Jin Kim et al.   JOURNAL OF CATALYSIS

Coordination Environment of Copper Sites in Cu-CHA Zeolite Investigated by Electron Paramagnetic Resonance

(2014) Anita Godiksen et al.   Journal of Physical Chemistry C

Anisotropic Covalency Contributions to Superexchange Pathways in Type One Copper Active Sites

(2014) Ryan G. Hadt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO2

(2014) Hyung-Kyu Lim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Characterization of commercial Cu-SSZ-13 and Cu-SAPO-34 catalysts with hydrothermal treatment for NH3-SCR of NOx in diesel exhaust

(2013) Lei Ma et al.   CHEMICAL ENGINEERING JOURNAL

Characterization of Cu-exchanged SSZ-13: a comparative FTIR, UV-Vis, and EPR study with Cu-ZSM-5 and Cu-β with similar Si/Al and Cu/Al ratios

(2013) Filippo Giordanino et al.   DALTON TRANSACTIONS

Structure–activity relationships in NH3-SCR over Cu-SSZ-13 as probed by reaction kinetics and EPR studies

(2013) Feng Gao et al.   JOURNAL OF CATALYSIS

What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases?

(2013) Florian Göltl et al.   Journal of Physical Chemistry Letters

Current Understanding of Cu-Exchanged Chabazite Molecular Sieves for Use as Commercial Diesel Engine DeNOx Catalysts

(2013) Feng Gao et al.   TOPICS IN CATALYSIS

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Confirmation of Isolated Cu2+ Ions in SSZ-13 Zeolite as Active Sites in NH3-Selective Catalytic Reduction

(2012) Upakul Deka et al.   Journal of Physical Chemistry C

Spectroscopic and DFT Studies of Second-Sphere Variants of the Type 1 Copper Site in Azurin: Covalent and Nonlocal Electrostatic Contributions to Reduction Potentials

(2012) Ryan G. Hadt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn

(2011) Erik Donovan Hedegård et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The ORCA program system

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

Isolated Cu2+ions: active sites for selective catalytic reduction of NO

(2010) Satu T. Korhonen et al.   CHEMICAL COMMUNICATIONS

High-Field Pulsed EPR Spectroscopy for the Speciation of the Reduced [PV2Mo10O40]6−Polyoxometalate Catalyst Used in Electron-Transfer Oxidations

(2010) Ilia Kaminker et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Copper Coordination in Cu-SSZ-13 and Cu-SSZ-16 Investigated by Variable-Temperature XRD

(2009) Dustin W. Fickel et al.   Journal of Physical Chemistry C

Structures and reaction pathways of the molybdenum centres of sulfite-oxidizing enzymes by pulsed EPR spectroscopy

(2008) John H. Enemark et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS