Incorporating nuclear vibrational energies into the “atom in molecules” analysis: An analytical study

To What Extent are “Atoms in Molecules” Structures of Hydrocarbons Reproducible from the Promolecule Electron Densities?

(2016) Zahra Alimohammadi Keyvani et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Extending the Domain-Averaged Exchange-Correlation Energies Within the Context of the MC-QTAIM: Tracing Subtle Variations Induced by Isotope Substitution

(2016) Mohammad Goli et al.   CHEMPHYSCHEM

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

When valence bond wave functions are analyzed through QTAIM: Conceptual incompatibilities in H2

(2015) David Ferro-Costas et al.   CHEMICAL PHYSICS LETTERS

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

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

Topological and AIM analyses beyond the Born–Oppenheimer paradigm: New opportunities

(2015) Mohammad Goli et al.   Computational and Theoretical Chemistry

Dynamic Molecular Graphs: “Hopping” Structures

(2014) Fernando Cortés-Guzmán et al.   CHEMISTRY-A EUROPEAN JOURNAL

Toward a Consistent Interpretation of the QTAIM: Tortuous Link between Chemical Bonds, Interactions, and Bond/Line Paths

(2014) Cina Foroutan-Nejad et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

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

Theory and application of explicitly correlated Gaussians

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

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

(2013) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2013) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

The two-component quantum theory of atoms in molecules (TC-QTAIM): the unified theory of localization/delocalization of electrons, nuclei, and exotic elementary particles

(2013) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

What does shape a topological atom?

(2013) Hamidreza Joypazadeh et al.   Foundations of Chemistry

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

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Second-Order Group Contribution Method for the Determination of the Dipole Moment

(2012) Karsten Müller et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

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

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

Unique Stoichiometric Representation for Computational Thermochemistry

(2012) Ilie Fishtik   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2012) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Beyond the orthodox QTAIM: motivations, current status, prospects and challenges

(2012) Shant Shahbazian   Foundations of Chemistry

Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach

(2011) Chaehyuk Ko et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions” [J. Chem. Phys. 129, 014101 (2008)]

(2011) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

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 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

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

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

Energy additivity in branched and cyclic hydrocarbons

(2009) Hongwei Gao et al.   CANADIAN JOURNAL OF CHEMISTRY

Revisiting the foundations of the quantum theory of atoms in molecules: The subsystem variational procedure and the finite nuclear models

(2009) Payam Nasertayoob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Additivity methods for prediction of thermochemical properties. The Laidler method revisited. 2. Hydrocarbons including substituted cyclic compounds

(2009) Rui C. Santos et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Calculation of the Positron Annihilation Rate in PsH with the Positronic Extension of the Explicitly Correlated Nuclear−Electronic Orbital Method†

(2009) Michael V. Pak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals

(2008) Maarten K. Sabbe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A