Publications
Explore 287 academic publications
MolProbity: all-atom contacts and structure validation for proteins and nucleic acids
MolProbity is a general-purpose web server offering quality validation for 3D structures of proteins, nucleic acids and complexes. It provides detailed all-atom contact analysis...
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn–Sham density-functional theory with ‘‘gradient corrected’’ exchange-...
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
The aim of this paper is to advocate the usefulness of the spin-density-functional (SDF) formalism. The generalization of the Hohenberg-Kohn-Sham scheme to and SDF formalism is ...
Planck 2018 results. VI. Cosmological parameters
We present cosmological parameter results from the final full-mission Planck\nmeasurements of the CMB anisotropies. We find good consistency with the\nstandard spatially-flat 6-...
Covalent Organic Frameworks: Design, Synthesis, and Functions
Covalent organic frameworks (COFs) are a class of crystalline porous organic polymers with permanent porosity and highly ordered structures. Unlike other polymers, a significant...
Investigation of multiplet splitting of Fe 2p XPS spectra and bonding in iron compounds
Abstract Ferrous (Fe 2+ ) and ferric (Fe 3+ ) compounds were investigated by XPS to determine the usefulness of calculated multiplet peaks to fit high‐resolution iron 2p 3/2 spe...
Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome–coronavirus 2 (SARS-CoV-2) is a global health emergency. An attractive drug target a...
Controlling the Electronic Structure of Bilayer Graphene
We describe the synthesis of bilayer graphene thin films deposited on insulating silicon carbide and report the characterization of their electronic band structure using angle-r...
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
Starting from the knowledge of first-order changes of wave functions and density with respect to small atomic displacements or infinitesimal homogeneous electric fields within t...