Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theory

Ab Initio Nuclear Structure Theory with Chiral NN+3N Interactions

Low-energy nuclear theory has entered an era of ab initio nuclear structure and reaction calculations based on QCD. One of the most promising paths from QCD to nuclear observables employs Hamiltonians constructed within chiral effective field theory as starting point for precise ab initio studies. However, the full inclusion of chiral twoplus three-nucleon (NN+3N) interactions in exact and appr...

Ab initio molecular orbital theory

Ab initio molecular dynamics: Theory and Implementation

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Ab initio theory and modeling of water.

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van ...

AB INITIO QUANTUM CHEMICAL STUDIES IN CTAB

Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...