List of works - Shant Shahbazian

A Computational Study on Some Viable Targets for Gas-Phase Synthesis of Metal Complexes of the Cyclic (B6C)−2and Their Bonding Pattern

scientific article published on 16 October 2008

A Simple and Convenient Strategy for the Synthesis of Tolanophanes: Synthesis, Characterization and Conformational Analysis of a Novel Tolanophane

scientific article published in April 2008

A dissected ring current model for assessing magnetic aromaticity: a general approach for both organic and inorganic rings.

scientific article

A theoretical investigation of electronic ground state of parent sulfur diimide

scientific article published in February 2004

Ab initio charge density analysis of (B6C)2 and B4C3 species How to describe the bonding pattern?

scientific article published in May 2006

Ab initio post-HF study of electronic charge density distribution of cyclic (B6C)−2: Concrete evidence of a novel bonding pattern

scientific article published in November 2007

An ab initio investigation of sulfur diimides: stability of conformers and conformational analysis. Part III. The effect of moieties (X) on the SN2H(X) hierarchy

scientific article published in March 2004

An ab initio investigation of sulfur diimides: stability of various conformers and conformational analysis Part I. parent sulfur diimide

scientific article published in July 2003

An ab initio investigation of sulfur diimides: stability of various conformers and conformational analysis part II. Dimethyl sulfur diimides (DMSD)

scientific article published in September 2003

An ab initio quantum chemical comparative study of possible additive rules and linear relations in parent and extended sulfur diimide families

scientific article published on 19 August 2006

An ab initio quantum chemical study of cumulative double bonds: stability of various conformers and charge distribution analysis. Part I. XY2H2 hierarchy (X=O, S, Se and Y=N, P, As)

scientific article published in September 2004

An ab initio study of geometry and vibrational spectrum of cyclic (B6C)−2: The out-of-plane bending problem

scientific article published in July 2007

An ab initio/hybrid (ONIOM) investigation of biliverdin isomers and metal–biliverdin analogue complexes

scientific article published in August 2003

An improved ab initio potential energy surface for N2–N2

scientific article published in July 2005

Atomic basins with more than a single nucleus: A computational fact or a mathematical artifact?

scientific article published in January 2009

Atoms in molecules: beyond Born–Oppenheimer paradigm

scientific article published in April 2011

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

article

Comment on “Austere quantum mechanics as a reductive basis for chemistry”

scientific article published in January 2013

Corrigendum to “A theoretical investigation of electronic ground state of parent sulfur diimide” [J. Mol. Spectrosc. 223 (2004) 195–204]

scientific article published in October 2006

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

scientific article published on 26 February 2014

Developing effective electronic-only coupled-cluster and Møller–Plesset perturbation theories for the muonic molecules

scientific article published in 2018

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

scientific article published in 2018

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

scientific article

Frontispiece: Why Bond Critical Points Are Not “Bond” Critical Points

scientific article published on 11 April 2018

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

scientific article published in January 2015

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

scientific article published in April 2017

Letter to the Editor: The concept of chemical bond – some like it fuzzy but others concrete

scientific article published on 7 October 2006

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

scientific article published on 18 January 2011

Letter to the editor: Are there “really” atoms in molecules?

scientific article published on 10 March 2013

MC-QTAIM analysis reveals an exotic bond in coherently quantum superposed malonaldehyde

scientific article published in 2023

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

scientific article published on 8 January 2016

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

On the Nature of the Positronic Bond

scientific article published on 6 March 2019

Prediction of novel complexation of porphine and BF3: Is it a 1:1 or 1:2 species?

scientific article published in May 2004

Reply to the ‘Comment on “The electron density vs. NICS scan: a new approach to assess aromaticity in molecules with different ring sizes”’ by A. Stanger, Phys. Chem. Chem. Phys., 2011, 13, DOI: 10.1039/c0cp02407d

scientific article published in 2011

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

scientific article published in 2008

Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems

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

scientific article published in 2009

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

scientific article published on 15 March 2009

Seeking Extremes in Molecular Design: To What Extent May Two "Non-Bonded" Hydrogen Atoms be Squeezed in a Hydrocarbon?

scientific article published on 27 November 2015

Seeking for ultrashort “non-bonded” hydrogen–hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives

scientific article published on 18 February 2014

Six questions on topology in theoretical chemistry

article published in 2015

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

scientific article published in December 2016

The Laplacian of Electron Density versus NICSzzScan: Measuring Magnetic Aromaticity among Molecules with Different Atom Types

scientific article published on 17 November 2011

The Role of Observables and Non-observables in Chemistry: A Critique of Chemical Language

scientific article published in February 2006

The critical re-evaluation of the aromatic/antiaromatic nature of Ti3(CO)3: a missed opportunity?

scientific article published in 2011

The electron density vs. NICS scan: a new approach to assess aromaticity in molecules with different ring sizes

scientific article published in 2010

The quantum divided basins: A new class of quantum subsystems

scientific article published on 12 May 2010

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

scientific article published on 14 October 2010

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

scientific article published on 6 October 2010

The topological analysis of electronic charge densities: A reassessment of foundations

scientific article published in November 2008

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

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

scientific article published on 17 April 2013

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

scientific article published in November 2013

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

scientific article published on 23 February 2016

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

scientific article published in February 2015

Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths

scientific article published on 2 July 2014

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

scientific article published on 11 September 2010

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

scientific article published on 26 January 2018

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

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

Towards a complete basis set limit of Hartree?Fock method: correlation-consistent versus polarized-consistent basis sets

scientific article published in April 2005

Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities

scientific article published on 17 August 2016

Unique 1∶2 adduct formation of meso-tetraarylporphyrins and meso-tetraalkylporphyrins with BF3: a spectroscopic and ab initio study

scientific article published in 2004

What does shape a topological atom?

scientific article published on 28 February 2013

Where to place the positive muon in the Periodic Table?

scientific article published in March 2015

Why bond critical points are not "bond" critical points?

scientific article published on 28 December 2017

List of works by Shant Shahbazian