2

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 …
PDF Cite DOI arXiv
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. …
PDF Cite DOI
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), …
PDF Cite DOI
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 …
PDF Cite DOI
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 …
PDF Cite DOI
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 …
PDF Cite DOI
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 …
PDF Cite DOI
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 …
PDF Cite DOI
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 …
PDF Cite DOI
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 …
PDF Cite DOI