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

The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach

(2018) Edwin Posada et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations

(2018) Masahiko Machida et al.   JOURNAL OF CHEMICAL PHYSICS

On the physical interpretation of the nuclear molecular orbital energy

(2017) Jorge Charry et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms

(2017) Tucker Carrington   JOURNAL OF CHEMICAL PHYSICS

Theoretical calculation of polarizability isotope effects

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

Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protons

(2017) Laura Pedraza-González et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational Feshbach Resonances Mediated by Nondipole Positron-Molecule Interactions

(2017) M. R. Natisin et al.   PHYSICAL REVIEW LETTERS

A quantum chemical definition of electron–nucleus correlation

(2017) Patrick Cassam-Chenaï et al.   THEORETICAL CHEMISTRY ACCOUNTS

Kinetic isotope effects and how to describe them

(2017) Konstantin Karandashev et al.   Structural Dynamics

Perspective: Accurate ro-vibrational calculations on small molecules

(2016) Jonathan Tennyson   JOURNAL OF CHEMICAL PHYSICS

Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach

(2016) Laura Pedraza-González et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies

(2016) Yusuke Tsukamoto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

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

Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method

(2015) Patrick Cassam-Chenaï et al.   PHYSICAL REVIEW A

Fundamental Change in the Nature of Chemical Bonding by Isotopic Substitution

(2014) Donald G. Fleming et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme

(2014) Yusuke Kanematsu et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of positron binding energies using the generalized any particle propagator theory

(2014) Jonathan Romero et al.   JOURNAL OF CHEMICAL PHYSICS

Negative Muon Chemistry: The Quantum Muon Effect and the Finite Nuclear Mass Effect

(2014) Edwin Posada et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of positron binding energies of amino acids with the any-particle molecular-orbital approach

(2014) J. Charry et al.   PHYSICAL REVIEW A

Electron-nucleus correlation functional for multicomponent density-functional theory

(2014) Taro Udagawa et al.   PHYSICAL REVIEW A

Electronic properties of atoms and molecules containing one and two negative muons

(2013) Félix Moncada et al.   CHEMICAL PHYSICS LETTERS

Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique

(2013) Jonathan Romero et al.   CHEMICAL PHYSICS LETTERS

LOWDIN: The any particle molecular orbital code

(2013) Roberto Flores-Moreno et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2013) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL 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

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

On the Calculation of Resonances in Pre-Born–Oppenheimer Molecular Structure Theory

(2013) Edit Mátyus   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent isotope effects on the hydration of alkaline cations: H/D secondary isotope effects on electrostatic interactions

(2013) Jonathan Romero et al.   MOLECULAR PHYSICS

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-Born–Oppenheimer self-consistent field calculations with cubic scaling

(2012) Félix Moncada et al.   CHEMICAL PHYSICS

Development of the explicitly correlated Gaussian–nuclear orbital plus molecular orbital theory: Incorporation of electron–electron correlation

(2012) Hiroaki Nishizawa et al.   CHEMICAL PHYSICS LETTERS

Muonic alchemy: Transmuting elements with the inclusion of negative muons

(2012) Félix Moncada et al.   CHEMICAL PHYSICS LETTERS

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

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters

(2012) Félix Moncada et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

A generalized any particle propagator theory: Assessment of nuclear quantum effects on electron propagator calculations

(2012) Jonathan Romero et al.   JOURNAL OF CHEMICAL PHYSICS

Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches

(2012) Masanori Tachikawa et al.   NEW JOURNAL OF PHYSICS

Atomic orbital basis sets

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

Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

(2011) Hiroaki Nishizawa et al.   CHEMICAL PHYSICS LETTERS

Turning symmetric an asymmetric hydrogen bond with the inclusion of nuclear quantum effects: The case of the [CN···H···NC]− complex

(2011) Diego V. Moreno et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

(2011) D. G. Fleming et al.   SCIENCE

Atoms in molecules: beyond Born–Oppenheimer paradigm

(2011) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Secondary Hydrogen Isotope Effects on the Structure and Stability of Cation−π Complexes (Cation = Li+, Na+, K+and π = Acetylene, Ethylene, Benzene)

(2010) Diego V. Moreno et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Proton Affinity and Gas-Phase Basicity Values for Molecules Important in Biocatalysis

(2010) Adam Moser et al.   JOURNAL OF PHYSICAL CHEMISTRY B

First principles investigation of hydrogen isotope effects in [XSO4–H–SO4X]−(X = H, K) complexes

(2010) Félix Moncada et al.   MOLECULAR PHYSICS

Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach

(2010) Masanori Tachikawa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dipole Enhancement of Positron Binding to Molecules

(2010) J. R. Danielson et al.   PHYSICAL REVIEW LETTERS

Positron-molecule interactions: Resonant attachment, annihilation, and bound states

(2010) G. F. Gribakin et al.   REVIEWS OF MODERN PHYSICS

Nuclear quantum effects on the He2H+complex with the nuclear molecular orbital approach

(2009) Sergio A. González et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3†

(2009) Steven L. Mielke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nuclear-Electronic Orbital Method within the Fragment Molecular Orbital Approach

(2009) Benjamin Auer et al.   Journal of Physical Chemistry C

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

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

Auxiliary density perturbation theory

(2008) Roberto Flores-Moreno et al.   JOURNAL OF CHEMICAL PHYSICS

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

Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: Application to isotopomers of the hydrogen molecule

(2008) Takayoshi Ishimoto et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Positrons in Molecular Electronic Structure Calculations with the Nuclear-Electronic Orbital Method

(2008) Paul E. Adamson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Arindam Chakraborty et al.   PHYSICAL REVIEW LETTERS

Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory

(2007) Yutaka Imamura et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY