Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

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

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

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

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy

(2017) Alain C. Vaucher et al.   Journal of Chemical Theory and Computation

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

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

(2017) Puja Goyal et al.   ACS Energy Letters

Singlet and triplet instability theorems

(2015) Tomonori Yamada et al.   JOURNAL OF CHEMICAL PHYSICS

Stability of the complex generalized Hartree-Fock equations

(2015) Joshua J. Goings et al.   JOURNAL OF CHEMICAL PHYSICS

Proton-Coupled Electron Transfer: Moving Together and Charging Forward

(2015) Sharon Hammes-Schiffer   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation

(2013) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems

(2011) Uğur Bozkaya   JOURNAL OF CHEMICAL PHYSICS

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

(2011) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

Properties of the exact universal functional in multicomponent density functional theory

(2009) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde

(2009) Anirban Hazra et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Arindam Chakraborty et al.   PHYSICAL REVIEW LETTERS