Toward the multi-component quantum theory of atoms in molecules: a variational derivation

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

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

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

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 Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields

(2012) K. K. Lange et al.   SCIENCE

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

(2012) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2011) Hiroaki Nishizawa et al.   CHEMICAL PHYSICS LETTERS

Letter to the Editor: The mathematical soundness and the physical content of the subsystem variational procedure of the QTAIM

(2011) Shant Shahbazian   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Extracting elements of molecular structure from the all-particle wave function

(2011) Edit Mátyus 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

Atoms in molecules: beyond Born–Oppenheimer paradigm

(2011) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

The quantum theory of atoms in positronic molecules: The subsystem variational procedure

(2010) Farnaz Heidar Zadeh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The quantum divided basins: A new class of quantum subsystems

(2010) Farnaz Heidarzadeh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The quantum theory of atoms in positronic molecules: A case study on diatomic species

(2010) Mohammad Goli et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Toward a regional quantum description of the positronic systems: Primary considerations

(2010) Payam Nasertayoob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

How Ambiguous Is the Local Kinetic Energy?†

(2010) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms

(2010) Farnaz Heidar Zadeh et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Time-dependent multiconfiguration theory for describing molecular dynamics in diatomic-like molecules

(2009) Tsuyoshi Kato et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero-flux conditions

(2008) Payam Nasertayoob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Revisiting the foundations of the quantum theory of atoms in molecules: Toward a rigorous definition of topological atoms

(2008) Payam Nasertayoob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY