Toward a muon-specific electronic structure theory: effective electronic Hartree–Fock equations for muonic molecules

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

A quantum chemical definition of electron–nucleus correlation

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

Unusual H/D isotope effect in isomerization and keto–enol tautomerism reactions of pyruvic acid: nuclear quantum effect restricts some rotational isomerization reactions

(2017) Taro Udagawa et al.   RSC Advances

Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution

(2016) Mohammad Goli et al.   CHEMISTRY-A EUROPEAN JOURNAL

Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems

(2016) Marina Hashimoto et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n−1OH (n = 1-3) reactions

(2016) Taro Udagawa et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density functional theory embedding formulation

(2016) Tanner Culpitt et al.   JOURNAL OF 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

Some implications of the Hartree product treatment of the quantum nuclei in the ab initio nuclear–electronic orbital methodology

(2016) Masumeh Gharabaghi et al.   PHYSICS LETTERS A

Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect

(2015) Taro Udagawa et al.   CHEMPHYSCHEM

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

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

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

(2015) Kurt R. Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H3XH…YH3(X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation

(2015) Taro Udagawa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficient and Reliable Strategy for Identifying Muon Sites Based on the Double Adiabatic Approximation

(2015) P. Bonfà et al.   Journal of Physical Chemistry C

Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals “alchemical” transformation from a triatomic to a diatomic structure

(2015) Mohammad Goli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton, muon and 13C hyperfine coupling constants of C60X and C70X (X = H, Mu)

(2015) Jean-Claude Brodovitch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Where to place the positive muon in the Periodic Table?

(2015) Mohammad Goli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Why does deuterium substitution lead to the contraction of X···π distance? Origin of the reverse Ubbelohde effect in XH···π interaction

(2015) Taro Udagawa et al.   THEORETICAL CHEMISTRY ACCOUNTS

H/D isotope effect on structures, binding energies, and basis set superposition errors in F−(H2O)n (n=1–3) clusters

(2014) Taro Udagawa et al.   CHEMICAL PHYSICS

Silicon Meets Cyclotron: Muon Spin Resonance of Organosilicon Radicals

(2014) Robert West et al.   CHEMISTRY-A EUROPEAN JOURNAL

Muon spin spectroscopy: magnetism, soft matter and the bridge between the two

(2014) L Nuccio et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Deciphering the “chemical” nature of the exotic isotopes of hydrogen by the MC-QTAIM analysis: the positively charged muon and the muonic helium as new members of the periodic table

(2014) Mohammad Goli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Muon spin spectroscopy of ferrocene: characterization of muoniated ferrocenyl radicals

(2014) Iain McKenzie   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron-nucleus correlation functional for multicomponent density-functional theory

(2014) Taro Udagawa et al.   PHYSICAL REVIEW A

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

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

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

(2013) Jonathan Romero et al.   MOLECULAR PHYSICS

Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method

(2013) Taro Udagawa et al.   MOLECULES

Muons in chemistry

(2013) N J Clayden   PHYSICA SCRIPTA

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

Ab initiostrategy for muon site assignment in wide band gap fluorides

(2013) F. Bernardini et al.   PHYSICAL REVIEW B

Theory and application of explicitly correlated Gaussians

(2013) Jim Mitroy et al.   REVIEWS OF MODERN PHYSICS

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

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Proton-Coupled Electron Transfer

(2012) David R. Weinberg 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

Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework

(2012) Chet Swalina et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation

(2012) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen impurity in yttria:Ab initioandμSR perspectives

(2012) E. L. Silva et al.   PHYSICAL REVIEW B

The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

(2012) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Molecular dynamics simulation based on the multi-component molecular orbital method: Application to

(2011) Takayoshi Ishimoto et al.   CHEMICAL PHYSICS

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

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

(2011) Yasuhiro Ikabata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The fourth age of quantum chemistry: molecules in motion

(2011) Attila G. Császár et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometrical and kinetic isotope effects on SN2 chemical reactions using multi-component molecular orbital method

(2011) Yoko Kikuta et al.   Computational and Theoretical Chemistry

A Silyl Radical formed by Muonium Addition to a Silylene

(2010) Amitabha Mitra et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle–Salvetti Electron–Nucleus Correlation Functional

(2009) Yutaka Imamura et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

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

Using polarized muons as ultrasensitive spin labels in free radical chemistry

(2009) Iain McKenzie et al.   NATURWISSENSCHAFTEN

Interplay of rare earth and iron magnetism inRFeAsO(R=La, Ce, Pr, and Sm): Muon-spin relaxation study and symmetry analysis

(2009) H. Maeter et al.   PHYSICAL REVIEW B

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

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW 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