Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons

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

Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method

(2020) Fabijan Pavošević et al.   CHEMICAL REVIEWS

Separation of electron–electron and electron–proton correlation in multicomponent orbital-optimized perturbation theory

(2020) O. Jonathan Fajen et al.   JOURNAL OF CHEMICAL PHYSICS

Development of nuclear basis sets for multicomponent quantum chemistry methods

(2020) Qi Yu 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

Benchmark Electronic Structure Calculations for H3O+(H2O)n, n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

(2018) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

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

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

High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment

(2017) Qi Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Development of the Multicomponent Coupled-Cluster Theory for Investigation of Multiexcitonic Interactions

(2015) Benjamin H. Ellis et al.   Journal of Chemical Theory and Computation

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2–28 Clusters

(2015) Joseph A. Fournier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator

(2013) Manuel Díaz-Tinoco et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS