Article-Journal

Direct methods for computing single-molecule entropies from molecular simulations
Assessing the actual role of entropic forces in controlling both the stability and activity of flexible molecules and macromolecules is …
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Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory
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Efficient algorithms for Hirshfeld-I charges.
A new viewpoint on iterative Hirshfeld charges is presented, whereby the atomic populations obtained from such a scheme are interpreted …
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Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptide
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Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide Hydrolysis
AbstractThe computational study of bioinorganic complexes between transition metals and flexible ligands is still challenging, given …
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One-electron images in real space: Natural adaptive orbitals
We introduce a general procedure to construct a set of one‐electron functions in chemical bonding theory, which remain physically sound …
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Preface to the Special Issue on “Understanding structure and reactivity from topology and beyond”
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Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes.
Interpretations of the S0 → S1 transition in formaldehyde arising from the DAFH analysis.
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Six questions on topology in theoretical chemistry
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The Rotational Barrier of Ethane and Some of its Hexasubstituted Derivatives in Terms of the Forces acting on the Electron Distribution
The rotational barrier of ethane and some of its hexasubstituted derivatives is mainly a consequence of the decrease of the attractive …
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