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      Synergetic influence between adsorption and photodegradation of Rhodamine B using synthesized fly ash based inorganic polymer

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          VMD: Visual molecular dynamics

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            Multiwfn: a multifunctional wavefunction analyzer.

            Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com. Copyright © 2011 Wiley Periodicals, Inc.
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              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

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                Author and article information

                Contributors
                (View ORCID Profile)
                Journal
                Surfaces and Interfaces
                Surfaces and Interfaces
                Elsevier BV
                24680230
                June 2021
                June 2021
                : 24
                : 101136
                Article
                10.1016/j.surfin.2021.101136
                7d9368e7-fdd5-400d-bb4c-f020b8cbfa08
                © 2021

                https://www.elsevier.com/tdm/userlicense/1.0/

                https://www.elsevier.com/legal/tdmrep-license

                https://doi.org/10.15223/policy-017

                https://doi.org/10.15223/policy-037

                https://doi.org/10.15223/policy-012

                https://doi.org/10.15223/policy-029

                https://doi.org/10.15223/policy-004

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