658 citations · 840 across the 5 of their papers we have counts for
5 papers
Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins
Vyshnavi Vennelakanti, Azadeh Nazemi, Rimsha Mehmood +2
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum me…
Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
Terry Z. H. Gani, Heather J. Kulik
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected th…
Direct Observation of Early-stage Quantum Dot Growth Mechanisms with High-temperature Ab Initio Molecular Dynamics
Lisi Xie, Qing Zhao, Klavs F. Jensen +1
Colloidal quantum dots (QDs) exhibit highly desirable size- and shape-dependent properties for applications from electronic devices to imaging. Indium phosphide QDs have emerged as…
Towards quantifying the role of exact exchange in predictions of transition metal complex properties
Efthymios I. Ioannidis, Heather J. Kulik
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on…
Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
Heather J. Kulik, Matteo Cococcioni, Damian A. Scherlis +1
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations…