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

Milad Rayka, Mohammad Goli and Shant Shahbazian

Phys. Chem. Chem. Phys., 2018, 20, 8802
DOI: 10.1039/C8CP00321A

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

Mohammad Goli and Shant Shahbazian

Phys. Chem. Chem. Phys., 2018, 20, 16749
DOI: 10.1039/C8CP02489H

Influence of vibration in the reactive scattering of D + MuH: the effect of dynamical bonding

V. Sáez-Rábanos, J. E. Verdasco, F. J. Aoiz and V. J. Herrero

Phys. Chem. Chem. Phys., 2016, 18, 13530
DOI: 10.1039/C6CP01305H

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

Mohammad Goli and Shant Shahbazian

Phys. Chem. Chem. Phys., 2023, 25, 5718
DOI: 10.1039/D2CP05499J

On the nature of the two-positron bond: evidence for a novel bond type

Mohammad Goli, Dario Bressanini and Shant Shahbazian

Phys. Chem. Chem. Phys., 2023, 25, 29531
DOI: 10.1039/D3CP03003B

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

Milad Rayka, Mohammad Goli and Shant Shahbazian

Phys. Chem. Chem. Phys., 2018, 20, 4466
DOI: 10.1039/C7CP07599E

On the Nature of the Positronic Bond

Mohammad Goli and Shant Shahbazian

ChemPhysChem, 2019, 20, 831
DOI: 10.1002/cphc.201900125

The any particle molecular orbital/molecular mechanics approach

José M. Rodas, Johan F. Galindo, Adrian E. Roitberg and Andrés Reyes

J Mol Model, 2019, 25
DOI: 10.1007/s00894-019-4153-x

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

Masumeh Gharabaghi and Shant Shahbazian

Physics Letters A, 2016, 380, 3983
DOI: 10.1016/j.physleta.2016.10.007

Chemie freier Radikale von Phosphasilenen

Kerim Samedov, Yannic Heider, Yuanjing Cai, Philipp Willmes, Daniel Mühlhausen, Volker Huch, Robert West, David Scheschkewitz and Paul W. Percival

Angewandte Chemie, 2020, 132, 16141
DOI: 10.1002/ange.202006289

Two-component density functional theory for muonic molecules: Inclusion of the electron–positive muon correlation functional

Mohammad Goli and Shant Shahbazian

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0077179

Free Radical Chemistry of Phosphasilenes

Kerim Samedov, Yannic Heider, Yuanjing Cai, Philipp Willmes, Daniel Mühlhausen, Volker Huch, Robert West, David Scheschkewitz and Paul W. Percival

Angew Chem Int Ed, 2020, 59, 16007
DOI: 10.1002/anie.202006289

Quantifying errors of electron-proton/muon correlation functionals through the Kohn-Sham inversion of a two-component model system

Nahid Sadat Riyahi, Mohammad Goli and Shant Shahbazian

Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.245155

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

Mohammad Goli and Shant Shahbazian

ChemPhysChem, 2016, 17, 3875
DOI: 10.1002/cphc.201600986

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

Masumeh Gharabaghi and Shant Shahbazian

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4979994

How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues

Mohammad Goli and Seifollah Jalili

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25758

Toward the Computational Prediction of Muon Sites and Interaction Parameters

Pietro Bonfà and Roberto De Renzi

J. Phys. Soc. Jpn., 2016, 85, 091014
DOI: 10.7566/JPSJ.85.091014

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

Shant Shahbazian

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25637

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

Mohammad Goli and Shant Shahbazian

Chemistry A European J, 2016, 22, 2525
DOI: 10.1002/chem.201504318

Free Radicals Formed by H Atom Addition to Allenes as Determined by Muon Spin Spectroscopy

Myles Scollon and Paul W. Percival

J. Phys. Chem. A, 2020, 124, 11086
DOI: 10.1021/acs.jpca.0c09777