Enhancing the applicability of multicomponent time-dependent density functional theory

Molecular Vibrational Frequencies within the Nuclear–Electronic Orbital Framework

(2019) Yang Yang et al.   Journal of Physical Chemistry Letters

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies

(2018) Yang Yang et al.   Journal of Physical Chemistry Letters

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory

(2018) Kurt R. Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

(2017) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries

(2017) Kurt R. Brorsen et al.   Journal of Physical Chemistry Letters

Real-time time-dependent electronic structure theory

(2017) Joshua J. Goings et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes

(2017) Puja Goyal et al.   ACS Energy Letters

Perspective: Fundamental aspects of time-dependent density functional theory

(2016) Neepa T. Maitra   JOURNAL OF CHEMICAL PHYSICS

Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory

(2008) Arindam Chakraborty et al.   PHYSICAL REVIEW LETTERS