Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design
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August 2014 |
Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights
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July 2015 |
Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities
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May 2016 |
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
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August 2015 |
Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
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January 2015 |
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
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October 2018 |
Toward Molecular Catalysts by Computer
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January 2015 |
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
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June 2016 |
Towards the computational design of solid catalysts
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April 2009 |
Automated in Silico Design of Homogeneous Catalysts
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January 2020 |
Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation
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July 2019 |
Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
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August 2016 |
When Is Ligand p K a a Good Descriptor for Catalyst Energetics? In Search of Optimal CO 2 Hydration Catalysts
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April 2018 |
Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by Fe IV ═O
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January 2018 |
Density functional theory for transition metals and transition metal chemistry
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January 2009 |
Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example
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November 2016 |
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
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August 2019 |
Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts †
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October 2009 |
Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
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August 2019 |
Accurate surface and adsorption energies from many-body perturbation theory
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July 2010 |
Perspective: Treating electron over-delocalization with the DFT+U method
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June 2015 |
Perspective: Kohn-Sham density functional theory descending a staircase
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October 2016 |
Fractional charge perspective on the band gap in density-functional theory
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March 2008 |
Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory
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May 2000 |
Insights into Current Limitations of Density Functional Theory
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August 2008 |
Practical Density Functionals beyond the Overdelocalization–Underbinding Zero-Sum Game
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August 2017 |
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
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April 1994 |
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
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November 2006 |
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
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March 2007 |
Self-interaction error of local density functionals for alkali–halide dissociation
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April 2006 |
Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
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October 1997 |
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
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August 1998 |
Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost
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April 2017 |
Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering
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October 2016 |
Towards quantifying the role of exact exchange in predictions of transition metal complex properties
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July 2015 |
Spin Propensities of Octahedral Complexes From Density Functional Theory
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April 2015 |
Assessment of density functional theory for iron(II) molecules across the spin-crossover transition
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September 2012 |
Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]
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June 2005 |
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
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September 2006 |
Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory
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October 2005 |
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
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July 2008 |
Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory
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October 2015 |
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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April 2008 |
When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis
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June 2018 |
Predicting electronic structure properties of transition metal complexes with neural networks
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January 2017 |
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
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December 2001 |
Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems
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February 2016 |
Many-electron self-interaction and spin polarization errors in local hybrid density functionals
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October 2010 |
Many-electron self-interaction error in approximate density functionals
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November 2006 |
Understanding and Reducing Errors in Density Functional Calculations
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August 2013 |
Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
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December 2012 |
Systematic Error Estimation for Chemical Reaction Energies
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May 2016 |
Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling
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February 2016 |
Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts
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May 2016 |
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
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June 2012 |
Assessing the reliability of calculated catalytic ammonia synthesis rates
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July 2014 |
Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution
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August 2018 |
Identifying systematic DFT errors in catalytic reactions
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January 2015 |
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
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October 2015 |
Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
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October 2017 |
Exploring the Limitation of Molecular Water Oxidation Catalysts
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May 2018 |
Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
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June 2008 |
Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
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November 2016 |
Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry
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November 2019 |
Bioinspired Nonheme Iron Catalysts for C–H and C═C Bond Oxidation: Insights into the Nature of the Metal-Based Oxidants
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August 2015 |
Biologically inspired oxidation catalysis
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September 2008 |
Modeling TauD- J : A High-Spin Nonheme Oxoiron(IV) Complex with High Reactivity toward C–H Bonds
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February 2015 |
Oxidation Reactions with Bioinspired Mononuclear Non-Heme Metal-Oxo Complexes
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June 2016 |
Direct Catalytic Conversion of Methane to Methanol in an Aqueous Medium by using Copper-Promoted Fe-ZSM-5
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April 2012 |
Selective Oxidation of Methane to Methanol Catalyzed, with CH Activation, by Homogeneous, Cationic Gold
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September 2004 |
Solid Catalysts for the Selective Low-Temperature Oxidation of Methane to Methanol
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September 2009 |
Manganese Catalysts for C−H Activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways
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June 2010 |
Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
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January 2009 |
Understanding trends in C–H bond activation in heterogeneous catalysis
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October 2016 |
Functional Independent Scaling Relation for ORR/OER Catalysts
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October 2016 |
Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis
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April 2016 |
Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals
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August 2015 |
Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation
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March 2019 |
Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study
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April 2017 |
Using Gas-Phase Clusters to Screen Porphyrin-Supported Nanocluster Catalysts for Ethane Oxidation to Ethanol
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October 2016 |
The Genesis of Molecular Volcano Plots
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February 2021 |
Scaling Relationships and Volcano Plots in Homogeneous Catalysis
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September 2020 |
Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction
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January 2015 |
In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage
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March 2015 |
Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts
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December 2020 |
Breaking Linear Scaling Relationships with Secondary Interactions in Confined Space: A Case Study of Methane Oxidation by Fe/ZSM-5 Zeolite
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September 2019 |
Strategies to break linear scaling relationships
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October 2019 |
A pyridinic Fe-N4 macrocycle models the active sites in Fe/N-doped carbon electrocatalysts
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October 2020 |
Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
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April 2019 |
A universal principle for a rational design of single-atom electrocatalysts
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April 2018 |
Circumventing Scaling Relations in Oxygen Electrochemistry Using Metal–Organic Frameworks
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November 2020 |
Evidence of two-state reactivity in alkane hydroxylation by Lewis-acid bound copper–nitrene complexes
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January 2014 |
Two-State Reactivity Mechanism of Benzene C–C Activation by Trinuclear Titanium Hydride
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August 2016 |
Ménage-à-trois: single-atom catalysis, mass spectrometry, and computational chemistry
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January 2017 |
Discriminating Catalytically Active FeN x Species of Atomically Dispersed Fe–N–C Catalyst for Selective Oxidation of the C–H Bond
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July 2017 |
Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces
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February 2020 |
Understanding the kinetics of spin-forbidden chemical reactions
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January 2007 |
Spin-forbidden reactions: computational insight into mechanisms and kinetics: Spin-forbidden reactions
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June 2013 |
Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes
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June 2006 |
Two-State Reactivity in Organometallic Gas-Phase Ion Chemistry
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September 1995 |
Two-State Reactivity as a New Concept in Organometallic Chemistry §
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March 2000 |
Aliphatic hydroxylation via oxygen rebound. Oxygen transfer catalyzed by iron
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February 1976 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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August 2009 |
molSimplify: A toolkit for automating discovery in inorganic chemistry
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July 2016 |
Open Babel: An open chemical toolbox
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October 2011 |
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
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March 2008 |
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
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September 2018 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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November 1994 |
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 |
A density-functional model of the dispersion interaction
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October 2005 |
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
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January 1985 |
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
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January 1985 |
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
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January 1971 |
Geometry optimization made simple with translation and rotation coordinates
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June 2016 |
A ?Level-Shifting? method for converging closed shell Hartree-Fock wave functions
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July 1973 |
Direct Methane to Methanol: The Selectivity–Conversion Limit and Design Strategies
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June 2018 |
Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes
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May 2012 |
Theoretical Study of Spin Crossover in 30 Iron Complexes
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February 2016 |