Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

Insight into the Mechanism of the Ru2+-Ru3+ Electron Self-Exchange Reaction from Quantitative Rate Calculations

(2010) Harald Oberhofer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

Computational approaches to charge transfer excitations in a zinc tetraphenylporphyrin and C70 complex

(2010) Prasenjit Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

(2009) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

(2009) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of Electronic Coupling in Transition-Metal Systems Using DFT: Application to the Hexa-Aquo Ferric−Ferrous Redox Couple

(2009) Agostino Migliore et al.   Journal of Chemical Theory and Computation

Controlling spin contamination using constrained density functional theory

(2008) J. R. Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization

(2008) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE