MC-QTAIM analysis reveals an exotic bond in coherently quantum superposed malonaldehyde
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Title
MC-QTAIM analysis reveals an exotic bond in coherently quantum superposed malonaldehyde
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Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume -, Issue -, Pages -
Publisher
Royal Society of Chemistry (RSC)
Online
2023-02-06
DOI
10.1039/d2cp05499j
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Note: Only part of the references are listed.- Two-component density functional theory for muonic molecules: Inclusion of the electron–positive muon correlation functional
- (2022) Mohammad Goli et al. JOURNAL OF CHEMICAL PHYSICS
- Nuclear–electronic orbital methods: Foundations and prospects
- (2021) Sharon Hammes-Schiffer JOURNAL OF CHEMICAL PHYSICS
- Direct Dynamics with Nuclear–Electronic Orbital Density Functional Theory
- (2021) Zhen Tao et al. ACCOUNTS OF CHEMICAL RESEARCH
- Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions
- (2020) Arnaldo F. Silva et al. STRUCTURAL CHEMISTRY
- Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method
- (2020) Fabijan Pavošević et al. CHEMICAL REVIEWS
- Interacting Quantum Atoms—A Review
- (2020) José Manuel Guevara-Vela et al. MOLECULES
- Nuclear-Electronic Orbital Multistate Density Functional Theory
- (2020) Qi Yu et al. Journal of Physical Chemistry Letters
- On the Nature of the Positronic Bond
- (2019) Mohammad Goli et al. CHEMPHYSCHEM
- A four-dimensional Numerov approach and its application to the vibrational eigenstates of linear triatomic molecules – The interplay between anharmonicity and inter-mode coupling
- (2019) Ulrich Kuenzer et al. CHEMICAL PHYSICS
- Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
- (2019) Zhen Tao et al. JOURNAL OF CHEMICAL PHYSICS
- Binding Matter with Antimatter: The Covalent Positron Bond
- (2018) Jorge Charry et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Why Bond Critical Points Are Not “Bond” Critical Points
- (2018) Shant Shahbazian CHEMISTRY-A EUROPEAN JOURNAL
- Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies
- (2018) Yang Yang et al. Journal of Physical Chemistry Letters
- Developing effective electronic-only coupled-cluster and Møller–Plesset perturbation theories for the muonic molecules
- (2018) Mohammad Goli et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena
- (2018) Pablo Sanz et al. THEORETICAL CHEMISTRY ACCOUNTS
- Revitalizing the concept of bond order through delocalization measures in real space
- (2018) Carlos Outeiral et al. Chemical Science
- The any particle molecular orbital approach: A short review of the theory and applications
- (2018) Andrés Reyes et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
- (2018) Kurt R. Brorsen et al. JOURNAL OF CHEMICAL PHYSICS
- Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory
- (2018) Yang Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework
- (2018) Fabijan Pavošević et al. Journal of Chemical Theory and Computation
- Probing vibrational coupling via a grid-based quantum approach-an efficient strategy for accurate calculations of localized normal modes in solid-state systems
- (2018) Ulrich Kuenzer et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Incorporating nuclear vibrational energies into the “atom in molecules” analysis: An analytical study
- (2017) Masumeh Gharabaghi et al. JOURNAL OF 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
- Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots
- (2016) Heinz Mustroph CHEMPHYSCHEM
- 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
- Multicomponent density functional theory embedding formulation
- (2016) Tanner Culpitt et al. JOURNAL OF CHEMICAL PHYSICS
- Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems
- (2016) Ulrich Kuenzer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
- (2016) Peter Maxwell et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
- (2016) E. Francisco et al. THEORETICAL CHEMISTRY ACCOUNTS
- 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
- Spontaneous symmetry breaking and inversion-line spectroscopy in gas mixtures
- (2015) Carlo Presilla et al. PHYSICAL REVIEW A
- Topological and AIM analyses beyond the Born–Oppenheimer paradigm: New opportunities
- (2015) Mohammad Goli et al. Computational and Theoretical Chemistry
- A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water
- (2014) Atsushi Yamada et al. JOURNAL OF CHEMICAL 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
- Communication: Selection rules for tunneling splitting of vibrationally excited levels
- (2013) Willem Siebrand et al. JOURNAL OF CHEMICAL PHYSICS
- Vibrational tuning of the Hydrogen transfer in malonaldehyde – a combined FTIR and Raman jet study†
- (2013) Nils O.B. Lüttschwager et al. MOLECULAR 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
- Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation
- (2012) Andrew Sirjoosingh et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
- (2011) Markus Schröder 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
- The fourth age of quantum chemistry: molecules in motion
- (2011) Attila G. Császár et al. PHYSICAL CHEMISTRY 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
- Spontaneous Symmetry Breaking: Variations on a Theme
- (2010) G. Jona-Lasinio PROGRESS OF THEORETICAL PHYSICS
- 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
- Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde
- (2009) Anirban Hazra et al. JOURNAL OF CHEMICAL PHYSICS
- Hund’s Paradox and the Collisional Stabilization of Chiral Molecules
- (2009) Johannes Trost et al. PHYSICAL REVIEW LETTERS
- Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface
- (2008) Yimin Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Short Intramolecular Hydrogen Bonds: Derivatives of Malonaldehyde with Symmetrical Substituents
- (2008) Jacqueline C. Hargis et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory
- (2008) Arindam Chakraborty et al. PHYSICAL REVIEW LETTERS
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