Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory

Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects

(2020) Xi Xu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2020) Fabijan Pavošević et al.   CHEMICAL REVIEWS

Molecular Vibrational Frequencies within the Nuclear–Electronic Orbital Framework

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

Different flavors of nonadiabatic molecular dynamics

(2019) Federica Agostini et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ab Initio Nonadiabatic Quantum Molecular Dynamics

(2018) Basile F. E. Curchod et al.   CHEMICAL REVIEWS

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

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

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory

(2018) Kurt R. Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

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

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2015) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Nonadiabatic Events and Conical Intersections

(2011) Spiridoula Matsika et al.   Annual Review of Physical Chemistry

Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born–Oppenheimer Paradigm

(2011) Takehiro Yonehara et al.   CHEMICAL REVIEWS

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

(2010) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

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

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