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

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems

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

Toward the multi-component quantum theory of atoms in molecules: a variational derivation

(2013) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Proton-coupled electron transfer: classification scheme and guide to theoretical methods

(2012) Sharon Hammes-Schiffer   Energy & Environmental Science

Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation

(2012) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation

(2012) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction. II. Least-squares renormalization

(2012) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient density functional theory calculations with weak hydrogen quantum effect: Electron density analysis

(2011) Tomomi Shimazaki et al.   CHEMICAL PHYSICS LETTERS

Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory

(2011) Minoru Hoshino et al.   JOURNAL OF CHEMICAL PHYSICS

Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach

(2011) Chaehyuk Ko et al.   JOURNAL OF CHEMICAL PHYSICS

A general formulation for the efficient evaluation of n-electron integrals over products of Gaussian charge distributions with Gaussian geminal functions

(2011) Andrew Komornicki et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach

(2011) Andrew Sirjoosingh et al.   Journal of Chemical Theory and Computation

Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States

(2011) Andrew Sirjoosingh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Variational geminal-augmented multireference self-consistent field theory: Two-electron systems

(2010) Sergey A. Varganov et al.   JOURNAL OF CHEMICAL PHYSICS

Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions

(2008) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A

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

(2008) Arindam Chakraborty et al.   PHYSICAL REVIEW LETTERS