Nuclear–electronic orbital methods: Foundations and prospects

Multicomponent CASSCF Revisited: Large Active Spaces Are Needed for Qualitatively Accurate Protonic Densities

(2021) O. Jonathan Fajen et al.   Journal of Chemical Theory and Computation

Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian

(2021) Patrick E. Schneider et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2021) Fabijan Pavošević et al.   Journal of Physical Chemistry Letters

Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation

(2021) Fabijan Pavošević et al.   Journal of Chemical Theory and Computation

Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics

(2021) Luning Zhao et al.   Journal of Physical Chemistry Letters

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

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

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

Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences

(2020) Leighton O. Jones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2020) Fabijan Pavošević et al.   CHEMICAL REVIEWS

Real-Time Time-Dependent Nuclear−Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation

(2020) Luning Zhao et al.   Journal of Physical Chemistry Letters

Development of nuclear basis sets for multicomponent quantum chemistry methods

(2020) Qi Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Frequency and Time Domain Nuclear–Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic–Protonic Double Excitations

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

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

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

Nuclear–electronic orbital Ehrenfest dynamics

(2020) Luning Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear-Electronic Orbital Multistate Density Functional Theory

(2020) Qi Yu 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

Diagonal Born–Oppenheimer Corrections within the Nuclear–Electronic Orbital Framework

(2019) Patrick E. Schneider et al.   Journal of Physical Chemistry Letters

The Chronus Quantum software package

(2019) David B. Williams‐Young et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework

(2019) Tanner Culpitt et al.   Journal of Chemical Theory and Computation

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

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

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

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

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

(2018) Yang Yang 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

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure

(2017) Tanner Culpitt et al.   JOURNAL OF CHEMICAL PHYSICS

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

Electronic non-adiabatic dynamics in enhanced ionization of isotopologues of hydrogen molecular ions from the exact factorization perspective

(2017) Elham Khosravi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects

(2016) Joshua S. Kretchmer et al.   FARADAY DISCUSSIONS

Beyond Kohn–Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory

(2016) Jiali Gao et al.   Journal of Physical Chemistry Letters

Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects

(2016) Joshua S. Kretchmer et al.   FARADAY DISCUSSIONS

Electron Flow in Reaction Mechanisms-Revealed from First Principles

(2015) Gerald Knizia et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

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

(2014) Yihan Shao et al.   MOLECULAR 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

Communication: Nonadiabatic ring-polymer molecular dynamics

(2013) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes

(2013) Nandini Ananth   JOURNAL OF CHEMICAL PHYSICS

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Update 1 of: Electrochemical Approach to the Mechanistic Study of Proton-Coupled Electron Transfer

(2010) Cyrille Costentin et al.   CHEMICAL REVIEWS

Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications

(2010) Jeffrey J. Warren et al.   CHEMICAL REVIEWS

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer 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

Properties of the exact universal functional in multicomponent density functional theory

(2009) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

(2009) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

(2009) Hongli Tao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

(2008) G. A. Worth et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A