Effective electronic-only Kohn–Sham equations for the muonic molecules

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

(2018) Milad Rayka et al.   PHYSICAL CHEMISTRY 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

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

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

Multicomponent density functional theory embedding formulation

(2016) Tanner Culpitt et al.   JOURNAL OF CHEMICAL PHYSICS

A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

(2016) Yuki Oba et al.   JOURNAL OF CHEMICAL PHYSICS

Toward the Computational Prediction of Muon Sites and Interaction Parameters

(2016) Pietro Bonfà et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Temporal mapping of photochemical reactions and molecular excited states with carbon specificity

(2016) K. Wang et al.   NATURE MATERIALS

Exact Factorization-Based Density Functional Theory of Electrons and Nuclei

(2016) Ryan Requist et al.   PHYSICAL REVIEW LETTERS

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

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

Where to place the positive muon in the Periodic Table?

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

Anisotropic Local Modification of Crystal Field Levels in Pr-Based Pyrochlores: A Muon-Induced Effect Modeled Using Density Functional Theory

(2015) F. R. Foronda et al.   PHYSICAL REVIEW LETTERS

Silicon Meets Cyclotron: Muon Spin Resonance of Organosilicon Radicals

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

Accurate Prediction of Hyperfine Coupling Constants in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method

(2014) Kenta Yamada et al.   Journal of Chemical Theory and Computation

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

Hyperfine Coupling Constants of the Mu-t-Butyl Radical in NaY and USY Compared with Similar Data in the Bulk and with Ab Initio Theory

(2013) Donald G. Fleming et al.   Journal of Physical Chemistry C

Ab initiostrategy for muon site assignment in wide band gap fluorides

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

μSR study of magnetic order in the organic quasi-one-dimensional ferromagnet F4BImNN

(2013) Stephen J. Blundell et al.   PHYSICAL REVIEW B

Density functionals and model Hamiltonians: Pillars of many-particle physics

(2013) Klaus Capelle et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications

(2013) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with multi-component density functional theory

(2012) Yukiumi Kita et al.   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

Efficient density functional theory calculations with weak hydrogen quantum effect: Electron density analysis

(2011) Tomomi Shimazaki et al.   CHEMICAL PHYSICS LETTERS

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

Theoretical Calculations of Hyperfine Coupling Constants for Muoniated Butyl Radicals

(2011) Ya Kun Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Generalization of internal density-functional theory and Kohn-Sham scheme to multicomponent self-bound systems, and link with traditional density-functional theory

(2011) Jérémie Messud   PHYSICAL REVIEW A

Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory

(2011) Yukiumi Kita et al.   Computational and Theoretical Chemistry

Organosilicon compounds meet subatomic physics: Muon spin resonance

(2010) Robert West et al.   DALTON TRANSACTIONS

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

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

Density functional theory and Kohn-Sham scheme for self-bound systems

(2009) Jérémie Messud et al.   PHYSICAL REVIEW C

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