On the Accuracy of Density Functional Theory in Zeolite Catalysis

Identification of the Reaction Sequence of the MTO Initiation Mechanism Using Ab Initio-Based Kinetics

(2019) Philipp N. Plessow et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Insights into the Effect of the Framework on the Initiation Mechanism of the MTO Process

(2018) Philipp N. Plessow et al.   CATALYSIS LETTERS

Laplace transformed MP2 for three dimensional periodic materials using stochastic orbitals in the plane wave basis and correlated sampling

(2018) Tobias Schäfer et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex

(2018) Naveen K. Dandu et al.   Journal of Physical Chemistry C

Molecular Modelling for Reactor Design

(2018) Frerich J. Keil   Annual Review of Chemical and Biomolecular Engineering

Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations

(2018) Philipp N. Plessow et al.   Catalysis Science & Technology

Performance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolites

(2018) Naveen K. Dandu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H-MFI

(2018) Marcin Rybicki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A complete reaction mechanism for standard and fast selective catalytic reduction of nitrogen oxides on low coverage VO x /TiO 2 (0 0 1) catalysts

(2017) Logi Arnarson et al.   JOURNAL OF CATALYSIS

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

(2017) Tobias Schäfer et al.   JOURNAL OF CHEMICAL PHYSICS

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

(2017) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces

(2017) Kaining Duanmu et al.   Journal of Chemical Theory and Computation

Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation

(2017) Konstantinos D. Vogiatzis et al.   Journal of Physical Chemistry C

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

(2017) Shaama Mallikarjun Sharada et al.   Journal of Physical Chemistry C

Selective Catalytic Reduction over Cu/SSZ-13: Linking Homo- and Heterogeneous Catalysis

(2017) Feng Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

(2017) Yury Minenkov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

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

(2017) Christopher Paolucci et al.   SCIENCE

Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations

(2017) Philipp N. Plessow et al.   ACS Catalysis

Online complete basis set limit extrapolation calculator

(2017) Vladislav Vasilyev   Computational and Theoretical Chemistry

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients

(2016) Roman Łazarski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Periodic DFT Characterization of NOx Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts

(2016) Trunojoyo Anggara et al.   Journal of Physical Chemistry C

The Cu-CHA deNOx Catalyst in Action: Temperature-Dependent NH3-Assisted Selective Catalytic Reduction Monitored by Operando XAS and XES

(2016) Kirill A. Lomachenko et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal–Organic Framework

(2016) Zhanyong Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent advances in automotive catalysis for NOx emission control by small-pore microporous materials

(2015) A. M. Beale et al.   CHEMICAL SOCIETY REVIEWS

Effects of Si/Al ratio on Cu/SSZ-13 NH 3 -SCR catalysts: Implications for the active Cu species and the roles of Brønsted acidity

(2015) Feng Gao et al.   JOURNAL OF CATALYSIS

Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods

(2015) Roman Łazarski et al.   Journal of Chemical Theory and Computation

Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes

(2015) Yury Minenkov et al.   Journal of Chemical Theory and Computation

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

(2015) Thomas M. McDonald et al.   NATURE

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

Revisiting the nature of Cu sites in the activated Cu-SSZ-13 catalyst for SCR reaction

(2015) E. Borfecchia et al.   Chemical Science

Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol

(2015) Sebastian Grundner et al.   Nature Communications

Influence of the Reaction Temperature on the Nature of the Active and Deactivating Species during Methanol to Olefins Conversion over H-SSZ-13

(2015) E. Borodina et al.   ACS Catalysis

A Consistent Reaction Scheme for the Selective Catalytic Reduction of Nitrogen Oxides with Ammonia

(2015) Ton V. W. Janssens et al.   ACS Catalysis

Isolation of the Copper Redox Steps in the Standard Selective Catalytic Reduction on Cu-SSZ-13

(2014) Christopher Paolucci et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

(2014) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Understanding ammonia selective catalytic reduction kinetics over Cu/SSZ-13 from motion of the Cu ions

(2014) Feng Gao et al.   JOURNAL OF CATALYSIS

Identification of the active Cu site in standard selective catalytic reduction with ammonia on Cu-SSZ-13

(2014) Shane A. Bates et al.   JOURNAL OF CATALYSIS

Recent NH3-SCR Mechanism Research over Cu/SAPO-34 Catalyst

(2014) Tie Yu et al.   Journal of Physical Chemistry C

Interaction of NH3 with Cu-SSZ-13 Catalyst: A Complementary FTIR, XANES, and XES Study

(2014) Filippo Giordanino et al.   Journal of Physical Chemistry Letters

Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes

(2014) Chuan-Ming Wang et al.   Journal of Physical Chemistry Letters

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

Location of Cu2+in CHA zeolite investigated by X-ray diffraction using the Rietveld/maximum entropy method

(2014) Casper Welzel Andersen et al.   IUCrJ

Single-catalyst particle spectroscopy of alcohol-to-olefins conversions: Comparison between SAPO-34 and SSZ-13

(2013) Qingyun Qian et al.   CATALYSIS TODAY

Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment

(2013) Karen Hemelsoet et al.   CHEMPHYSCHEM

The Mechanism of Glucose Isomerization to Fructose over Sn-BEA Zeolite: A Periodic Density Functional Theory Study

(2013) Gang Yang et al.   ChemSusChem

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

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

(2013) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

(2013) Nora Planas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Determining the storage, availability and reactivity of NH3within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems

(2013) I. Lezcano-Gonzalez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Feng Gao et al.   TOPICS IN CATALYSIS

Kinetics and Mechanism of Benzene, Toluene, and Xylene Methylation over H-MFI

(2013) Ian Hill et al.   ACS Catalysis

Local Environment and Nature of Cu Active Sites in Zeolite-Based Catalysts for the Selective Catalytic Reduction of NOx

(2013) Upakul Deka et al.   ACS Catalysis

Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5

(2013) Samuel L. C. Moors et al.   ACS Catalysis

NH3-SCR over Cu/SAPO-34 catalysts with various acid contents and low Cu loading

(2013) Tie Yu et al.   Catalysis Science & Technology

Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity

(2012) Unni Olsbye et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Integrated operando X-ray absorption and DFT characterization of Cu–SSZ-13 exchange sites during the selective catalytic reduction of NOx with NH3

(2012) J.-S. McEwen et al.   CATALYSIS TODAY

In situ DRIFTS-MS studies on the oxidation of adsorbed NH3 by NOx over a Cu-SSZ-13 zeolite

(2012) Haiyang Zhu et al.   CATALYSIS TODAY

Dual template synthesis of a highly mesoporous SSZ-13 zeolite with improved stability in the methanol-to-olefins reaction

(2012) Leilei Wu et al.   CHEMICAL COMMUNICATIONS

H-SAPO-5 as methanol-to-olefins (MTO) model catalyst: Towards elucidating the effects of acid strength

(2012) Marius Westgård Erichsen et al.   JOURNAL OF CATALYSIS

Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

(2012) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Ab initio carbon capture in open-site metal–organic frameworks

(2012) Allison L. Dzubak et al.   Nature Chemistry

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Multireference Character for 3d Transition-Metal-Containing Molecules

(2011) Wanyi Jiang et al.   Journal of Chemical Theory and Computation

Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation

(2011) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The ORCA program system

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

The tert-Butyl Cation in H-Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides

(2010) Christian Tuma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

(2010) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

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

Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations

(2010) Bess Vlaisavljevich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study

(2010) Niels Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mesopore formation in zeolite H-SSZ-13 by desilication with NaOH

(2010) Linn Sommer et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Product shape selectivity dominates the Methanol-to-Olefins (MTO) reaction over H-SAPO-34 catalysts

(2009) Bart P.C. Hereijgers et al.   JOURNAL OF CATALYSIS

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

(2009) M. Marsman et al.   JOURNAL OF CHEMICAL PHYSICS

Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited†

(2009) A. J. C. Varandas   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

(2009) Angeles Pulido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

The Effect of Acid Strength on the Conversion of Methanol to Olefins Over Acidic Microporous Catalysts with the CHA Topology

(2009) Francesca Bleken et al.   TOPICS IN CATALYSIS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Oxidative conversion of C1-C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy

(2008) Xavier Rozanska et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers

(2008) Stian Svelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations

(2008) Stepan Sklenak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS