Article-Journal

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
The recovery of the total molecular energy from the IQA energy components for a B3LYP wave function is now possible.
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How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.
AbstractDespite the fact that transferability and chemistry go hand in hand, transferability studies in electronically excited states …
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Hydrogen bond cooperativity and anticooperativity within the water hexamer.
We propose a hierarchy of H-bond strength in terms of the single and double character of the involved donor and acceptors within …
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Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
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Role of the Protonation State on the Structure and Dynamics of Albumin
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The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective
We give a new interpretation of Resonance Assisted Hydrogen Bonds (RAHBs) in which RAHB formation leads to an overall electron …
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Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations
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A view of covalent and ionic bonding from Maximum Probability Domains
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An energy partition method based on localized molecular orbitals
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An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in M-2(CO)(8) (n) Systems
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