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Multi-faceted quantum chemical exploration of Abametapir: studying its aromaticity, reactivity, thermodynamics, and electronic properties

https://doi.org/10.2139/ssrn.6878601
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Outgoing claims: the papers this work cites, builds on, or argues with.

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VMD: Visual molecular dynamics
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An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity
inferredcites →https://doi.org/10.1016/j.chphi.2023.100395openalex-snapshot
Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule
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Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods
inferredcites →https://doi.org/10.1016/s0040-4020(99)00979-5openalex-snapshot
Aromaticity: a Theoretical Concept of Immense Practical Importance
inferredcites →https://doi.org/10.1016/s0040-4039(01)94175-9openalex-snapshot
Definition of aromaticity basing on the harmonic oscillator model
inferredcites →https://doi.org/10.1021/bk-1998-0677openalex-snapshot
Computational Thermochemistry
inferredcites →https://doi.org/10.1021/cr9903205openalex-snapshot
Conceptual and Computational DFT in the Study of Aromaticity
inferredcites →https://doi.org/10.1021/cr990323hopenalex-snapshot
Aromaticity and Ring Currents
inferredcites →https://doi.org/10.1021/cr990326uopenalex-snapshot
Structural Aspects of Aromaticity
inferredcites →https://doi.org/10.1021/cr990327mopenalex-snapshot
Quantitative Measures of Aromaticity for Mono-, Bi-, and Tricyclic Penta- and Hexaatomic Heteroaromatic Ring Systems and Their Interrelationships
inferredcites →https://doi.org/10.1021/ed074p132openalex-snapshot
Aromaticity Today: Energetic and Structural Criteria
inferredcites →https://doi.org/10.1021/ja100936wopenalex-snapshot
Revealing Noncovalent Interactions
inferredcites →https://doi.org/10.1039/c8nj01529eopenalex-snapshot
Mono BN-substituted analogues of naphthalene: a theoretical analysis of the effect of BN position on stability, aromaticity and frontier orbital energies
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Theory of the scanning tunneling microscope
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Aromaticity of Heterocirculenes
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Thermodynamic and Computational (DFT) Study of Non-Covalent Interaction Mechanisms of Charge Transfer Complex of Linagliptin with 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and Chloranilic acid (CHA)
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CALCULATION OF HOMA AND BIRD AROMATICITY INDICES, NLO AND NBO PROPERTIES OF BENIDIPINE
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