Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms
W. Derricotte
The Journal of Physical Chemistry A 2019

Mapping the 3D Orientation of Piconewton Integrin Traction Forces
J. Brockman, A. Blanchard, V. Ma, W. Derricotte, Y. Zhang, W. Lam, F. Evangelista, K. Salaita, A. Mattheyses
Nature Methods 2018

Localized Intrinsic Valence Virtual Orbitals for the Automated Interpretation of Core Excited States
W. Derricotte and F. Evangelista
The Journal of Chemical Theory and Computation 2017

Development and Applications of Orthogonality Constrained Density Functional Theory for the Accurate Simulation of X-Ray Absorption Spectroscopy
W. Derricotte
PhD Thesis Emory University 2017

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.
P. Verma, W. Derricotte, F. Evangelista
The Journal of Chemical Theory and Computation 2016

Simulation of X-Ray Absorption Spectra with Orthogonality Constrained Density Functional Theory.
W. Derricotte and F. Evangelista
Physical Chemistry Chemical Physics 2015