Article-Journal

Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds
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A Combined Semiempirical and DFT Computational Protocol for Studying Bioorganometallic Complexes: Application to Molybdocene-Cysteine Complexes
Computational methods can help in the design of new bioorganometallic compounds. However, the presence of multihapto or σ/π …
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An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes
The intramolecular interactions in substituted trinitromethanes, XC(NO2)3(X = F, Cl, I, H) are studied and clarified by using a …
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An Integrated Computational and Experimental Approach to Gaining Selectivity for MMP-2 within the Gelatinase Subfamily
AbstractLooking for water‐soluble inhibitors of matrix metalloproteinase‐2 (MMP‐2 or gelatinase A), we have previously reported …
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Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
Application of QTAIM electron density analysis and energy partitioning based on it provide quantitative support for qualitative …
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Electron number distribution functions from molecular wavefunctions. Version 2
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On the Interpretation of Domain averaged Fermi hole analyses for correlated wavefunctions
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On the stability of some analytically solvable maximum probability domains
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Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations
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A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants
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