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Perspective: Treating electron over-delocalization with the DFT+U method
Many people in the materials science and solid-state community are familiar with the acronym “DFT+U.” For those less familiar, this …
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Perspective: Treating electron over-delocalization with the DFT+U method
Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer
Biological systems rely on recyclable materials resources such as amino acids, carbohydrates and nucleic acids. When biomaterials are …
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Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer
Developing an approach for first-principles catalyst design: application to carbon-capture catalysis
An approach to catalyst design is presented in which local potential energy surface models are first built to elucidate design …
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Developing an approach for first-principles catalyst design: application to carbon-capture catalysis
Substrate Placement Influences Reactivity in Non-heme Fe(II) Halogenases and Hydroxylases
We employ error-corrected density functional theory methods to map out the dependence of reactivity on substrate position for SyrB2, a …
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Substrate Placement Influences Reactivity in Non-heme Fe(II) Halogenases and Hydroxylases
Ab Initio Quantum Chemistry for Protein Structures
Structural properties of over 55 small proteins have been determined using both density-based and wave-function-based electronic …
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Ab Initio Quantum Chemistry for Protein Structures
Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy
We investigated the structure of liquid water around cations (Na+) and anions (Cl–) confined inside of a (19,0) carbon nanotube with …
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Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy
Accurate potential energy surfaces with a DFT+U(R) approach
We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the …
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Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
Triatomic transition-metal oxides in the “inserted dioxide” (O–M–O) structure represent one of the simplest examples of systems that …
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Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
Designing small-molecule catalysts for CO2 capture
One method for CO2 capture is to dissolve CO2 in water to form carbonic acid. This reaction (CO2+H20→H2CO3(aq)) is remarkably slow but …
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Modeling, synthesis and characterization of zinc containing carbonic anhydrase active site mimics
Two structurally similar carbonic anhydrase active site mimics are explored computationally and experimentally in order to gain insight …
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