Effects of sequential microhydration on thymine tautomerization. [PDF]
J Mol ModelQueiroz MH, Alves TV, Rivelino R.
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Here we evaluate the robustness and utility of quantum mechanical descriptors for machine learning with transition metal complexes. We utilize ab initio information from the quantum theory of atoms-in-molecules (QTAIM) for 60k transition metal complexes ...
Gee, Winston +3 more
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Molecular modeling characterization of cellulose and chitosan metal oxide hybrid interfaces. [PDF]
Sci RepTiama TM +5 more
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Ionic, Directional, and Collective Interaction Regimes in Doped B12 Clusters: An IQA Perspective. [PDF]
Inorg ChemGuevara-Vela JM +2 more
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Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis. [PDF]
J Comput ChemBaikété J +3 more
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, 2016 This thesis deals with the aplication of topological approaches of the chemical bonding by means of analysing properties of density-based functions like Electron Localization Function (ELF) and the Quantum Theory of Atoms in Molecumes (QTAIM) to systems ...
Amaouch, Mohamed
core
Nitrogen Fixation by MoSn<sub>3</sub> and MoSn<sub>5</sub> Clusters. [PDF]
ACS OmegaSalazar-Barrientos JI +4 more
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Molecular Dynamics and Electron Density Topology Reveal Ligand-Specific Interaction Patterns at the Dopamine D<sub>2</sub> Receptor. [PDF]
Int J Mol SciPadilla-Bernal G +2 more
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Interpreting Mass Spectrometry Data From Computational Chemistry: A Practical Guide to Reactivity and the Dissociation Mechanisms of 1,4-Naphthoquinone Derivatives. [PDF]
J Mass SpectromVessecchi R +5 more
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Comparative study of the structural and optoelectronic properties of covalently bonded T-graphene-like bilayer nanoflakes: an <i>ab initio</i> investigation. [PDF]
RSC AdvTalha A +5 more
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