2

Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table
We present a systematic, first-principles study of the role of elemental identity in determining electronic, energetic, and geometric …
PDF Cite DOI
Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table
Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness
Recent algorithmic and hardware advances have enabled the application of electronic structure methods to the study of large-scale …
PDF Cite DOI
Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness
Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics
Colloidal quantum dots (QDs) exhibit highly desirable size- and shape-dependent properties for applications from electronic devices to …
PDF Cite DOI arXiv
Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics
Anion-Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces
Redox species have been explored extensively for catalysis, energy storage, and molecular recognition. It is shown that nanostructured …
PDF Cite DOI
Anion-Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces
molSimplify: A toolkit for automating discovery in inorganic chemistry
We present an automated, open source toolkit for the first-principles screening and discovery of new inorganic molecules and …
PDF Cite DOI
molSimplify: A toolkit for automating discovery in inorganic chemistry
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 …
PDF Cite DOI
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 …
PDF Cite DOI arXiv
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 …
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