Generalized Gradient Approximation Made Simple
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October 1996 |
The ORCA program system: The ORCA program system
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June 2011 |
Iron and Copper Active Sites in Zeolites and Their Correlation to Metalloenzymes
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December 2017 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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September 1988 |
Non-Heme Fe(IV)–Oxo Intermediates
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July 2007 |
Oxidation of benzene to phenol by nitrous oxide over Fe-ZSM-5 zeolites
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March 1992 |
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
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August 2010 |
A measurement of the lifetime of the 14.4 kev level of 57 Fe
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September 1966 |
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites
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May 2014 |
Theoretical relations among rate constants, barriers, and Broensted slopes of chemical reactions
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March 1968 |
Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems
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May 2017 |
Spectroscopic Properties and Electronic Structure of Pentammineruthenium(II) Dinitrogen Oxide and Corresponding Nitrosyl Complexes: Binding Mode of N 2 O and Reactivity
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November 2004 |
Tables of molecular vibrational frequencies. Consolidated volume II
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July 1977 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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April 2005 |
Dynamic structural flexibility of Fe-MOF-5 evidenced by 57 Fe Mössbauer spectroscopy
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January 2017 |
Ab initiomolecular dynamics for liquid metals
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January 1993 |
Study on the direct decomposition of nitrous oxide over Fe-beta zeolites: From experiment to theory
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October 2011 |
Mössbauer Spectrum of Fe 2+ in a Square‐Planar Environment
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November 1967 |
Advances in theory and their application within the field of zeolite chemistry
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January 2015 |
Mechanism and Kinetics of Direct N 2 O Decomposition over Fe−MFI Zeolites with Different Iron Speciation from Temporal Analysis of Products
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November 2006 |
Evolution of Extraframework Iron Species in Fe Silicalite
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May 2002 |
Studies of N2O Adsorption and Decomposition on Fe–ZSM-5
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July 2002 |
Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites
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November 2016 |
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
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December 2005 |
Adsorption of NO and N2O on Fe-BEA and H-BEA zeolites
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April 2010 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Adsorption and reactivity of nitrogen oxides (NO2, NO, N2O) on Fe–zeolites
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June 2009 |
Binding and Activation of N 2 O at Transition-Metal Centers: Recent Mechanistic Insights
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February 2010 |
The role of iron in N2O decomposition on ZSM-5 zeolite and reactivity of the surface oxygen formed
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July 1990 |
A [Cu 2 O] 2+ core in Cu-ZSM-5, the active site in the oxidation of methane to methanol
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October 2009 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
The active site of low-temperature methane hydroxylation in iron-containing zeolites
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August 2016 |
[Cu 2 O] 2+ Active Site Formation in Cu–ZSM-5: Geometric and Electronic Structure Requirements for N 2 O Activation
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February 2014 |
Second-Sphere Effects on Methane Hydroxylation in Cu-Zeolites
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June 2018 |
The First Direct Characterization of a High-Valent Iron Intermediate in the Reaction of an α-Ketoglutarate-Dependent Dioxygenase: A High-Spin Fe(IV) Complex in Taurine/α-Ketoglutarate Dioxygenase (TauD) from Escherichia coli †
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June 2003 |
Nitrous oxide decomposition and surface oxygen formation on Fe-ZSM-5
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May 2004 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory
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September 2002 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
A Structurally Characterized Nitrous Oxide Complex of Vanadium
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February 2011 |
The Nitrous Oxide Complex, RuCl 2 (η 1 -N 2 O)(P−N)(PPh 3 ) (P−N = [ o -( N,N -Dimethylamino)phenyl]diphenylphosphine); Low Temperature Conversion of N 2 O to N 2 and O 2
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September 2001 |
Structure and nuclearity of active sites in Fe-zeolites: comparison with iron sites in enzymes and homogeneous catalysts
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January 2007 |
Charge Transfer Analysis on the Direct Decomposition of Nitrous Oxide over Fe-BEA Zeolite: An Experimental and Density Functional Study
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June 2011 |
Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane
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April 2018 |
Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations
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August 2017 |
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
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December 2000 |
Low temperature decomposition of nitrous oxide over Fe/ZSM-5: Modelling of the dynamic behaviour
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December 2005 |
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
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August 2018 |
Catalytic Properties of ZSM-5 Zeolites in N2O Decomposition: The Role of Iron
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February 1993 |