Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

(2015) Kurt R. Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting for three-electron integrals in explicitly correlated electronic structure theory

(2014) James C. Womack et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods

(2014) Norm M. Tubman et al.   PHYSICAL REVIEW A

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

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

The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction

(2013) Lorenz S. Cederbaum   JOURNAL OF CHEMICAL PHYSICS

Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems

(2013) Néstor F. Aguirre et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

(2012) David R. Weinberg et al.   CHEMICAL REVIEWS

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

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

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

The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

(2012) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Current Theoretical Challenges in Proton-Coupled Electron Transfer: Electron–Proton Nonadiabaticity, Proton Relays, and Ultrafast Dynamics

(2011) Sharon Hammes-Schiffer   Journal of Physical Chemistry Letters

Introduction: Proton-Coupled Electron Transfer

(2010) Sharon Hammes-Schiffer   CHEMICAL REVIEWS

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

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

Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework

(2010) Benjamin Auer et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical investigation of isotope effects: The any-particle molecular orbital code

(2008) Sergio A. González et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry†

(2008) Sharon Hammes-Schiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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