Concepedia

Removal of methylparaben from aqueous effluents using biobased carbon material. Experimental and DFT calculations

Éder C. Lima, Miguel Ponce‐Vargas, Mu. Naushad, Pascal S. Thue, Glaydson S. dos Reis, Beatris L. Mello, Navid Rabiee, Mohamed Abatal, Moaaz K. Seliem, Michaël Badawi

Journal of Molecular Liquids · 2024 · 21 citations · 66 references

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66

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

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Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report)

Matthias Thommes, Katsumi Kaneko, Alexander V. Neimark et al. · Pure and Applied Chemistry · 2015 · 19.8K citations

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Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

Tian Lu, Qinxue Chen · Journal of Computational Chemistry · 2022 · 3.5K citations

, , +14

Polarizable continuum model

Benedetta Mennucci · Wiley Interdisciplinary Reviews Computational Molecular Science · 2012 · 1K citations

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