A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn.
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- Type
- article
- Published
- 2024-08-27
- Cited by
- 4,244
- References
- 281
- OpenAlex
- https://openalex.org/W4401916766
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:271959429
Keywords
Wave function, Executable, Toolbox, Computer science, Intramolecular force
References
- Electron sharing indexes at the correlated level. Application to aromaticity calculations.
- Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions.
- A molecular electrostatic potential analysis of hydrogen, halogen, and dihydrogen bonds.
- Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria.
- Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field.
- Analysis of hydrogen-bond interaction potentials from the electron density: Integration of NCI regions
- The geometry and electronic structure of Aristolochic acid : possible implications for a frozen resonance
- Quantitative Structure-Property Relationships for the Polarizability, Solvatochromic Parameters and Lipophilicity
- Europium Luminescence: Electronic Densities and Superdelocalizabilities for a Unique Adjustment of Theoretical Intensity Parameters
- Intriguing properties of unusual silicon nanocrystals
- Ab initio calculation of the anisotropy effect of multiple bonds and the ring current effect of arenes—application in conformational and configurational analysis
- Electrostatic potential–electronic density relationships in atoms
- Multicenter bond indices as a measure of aromaticity
- Chemical content of the kinetic energy density
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
- New dual descriptor for chemical reactivity.
- An investigation of definitions of the charge on an atom in a molecule
- Heteroaromaticity.8. the influence of -oxide formation on heterocyclic aromaticity
- Density functional theory in surface chemistry and catalysis
- First experimental characterization of a non-nuclear attractor in a dimeric magnesium(I) compound.
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- High-Energy and Thermally Stable Energetic Materials Based on an Azo-Fused Dinitramino Compound.
- The molecular mechanisms of TRβ receptor interaction with polychlorinated biphenyls: A multispectral and computational exploration.
- Formulating the Relationship Between Intermolecular Interactions and Photodynamic Effects Based on the Optical Regularity Exhibited by Rare Earth‐BODIPY Crystalline Frameworks System
- How to choose proper electron acceptor groups for highly efficient copper electrolyte-based dye-sensitized solar cells?
- Synthesis and study of bistriazolyl-pyrazines as new ligands for An/Ln separations
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- Comparative study of calcium lactate with calcium succinate complexes in terms of crystal structure, Hirshfeld surface, FMOs, IRI analysis and thermal stability
- Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives.
- Effects of functional groups on ESIPT and antioxidant activity of apigenin: A non-existent enol* state fluorescein.
- Electrode Materials for NO Electroreduction Based on Dithiolene Metal–Organic Frameworks: A Theoretical Study
- Rational Control of Maximum EMI/CPL Intensity and Wavelength of Bora[6]helicene via Polarity and Vibronic Effects.
- Fluorescence switching sensor for sensitive detection of curcumin/Mn2+ using biomass carbon quantum dots: A combination of experimental and theoretical insights
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