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Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature ab Initio Molecular Dynamics
We employ high-temperature ab initio molecular dynamics (AIMD) as a sampling approach to discover low-energy, semiconducting, indium …
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Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature ab Initio Molecular Dynamics
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model …
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Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
Towards quantifying the role of exact exchange in predictions of transition metal complex properties
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative …
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Towards quantifying the role of exact exchange in predictions of transition metal complex properties
Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways
The directed depolymerization of lignin biopolymers is of utmost relevance for the valorization or commercialization of biomass fuels. …
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Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways
Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction
Enzymatic methyl transfer, catalyzed by catechol-O-methyltransferase (COMT), is investigated using binding isotope effects (BIEs), …
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Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction
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