Development of nuclear basis sets for multicomponent quantum chemistry methods

Quantifying Multireference Character in Multicomponent Systems with Heat-Bath Configuration Interaction

(2020) Kurt R. Brorsen   Journal of Chemical Theory and Computation

Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost

(2020) Fabijan Pavošević et al.   Journal of Physical Chemistry Letters

Molecular Vibrational Frequencies within the Nuclear–Electronic Orbital Framework

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

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride

(2019) Fabijan Pavošević et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density functional theory with density fitting

(2019) Daniel Mejía-Rodríguez et al.   JOURNAL OF CHEMICAL PHYSICS

Enhancing the applicability of multicomponent time-dependent density functional theory

(2019) Tanner Culpitt et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

(2019) Zhen Tao et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies

(2019) Fabijan Pavošević et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

The any particle molecular orbital approach: A short review of the theory and applications

(2018) Andrés Reyes et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework

(2018) Fabijan Pavošević et al.   Journal of Chemical Theory and Computation

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

Theoretical calculation of polarizability isotope effects

(2017) Félix Moncada et al.   JOURNAL OF MOLECULAR MODELING

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

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

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Atomic orbital basis sets

(2012) Frank Jensen   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Theory of Coupled Electron and Proton Transfer Reactions

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

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect

(2009) Takayoshi Ishimoto et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2008) Arindam Chakraborty et al.   PHYSICAL REVIEW LETTERS