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A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
(Springer, Berlin, Heidelberg, 2009)
A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic ...
Adsorption of methylene blue from aqueous solution onto bentonite
(Springer, New York, 2011)
Technological development brought a number of advantages and conveniences to the modern life, but also brought many problems, environment pollution above all. Although a number of methods for water refining are already ...
Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States
(John Wiley & Sons, Ltd, 2015)
Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin ...
1,2-Dithioles
(Elsevier, 2022)
Advances, during the period 2008–18, in the chemistry of 1,2-dithioles as well as their applications in medicine and technology are presented. Additionally, for the better understanding of the extent of recent progress as ...
Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation
(Springer, Dordrecht, 2012)
The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is ...
A New Approach to the Understanding of the Mechanism of Lead Electrodeposition
(Springer, 2014)
The most important applications of lead include the production of high purity active materials for acid battery, for semiconductors, and for the fabrication of electrochromic devices. In the form of powder, lead is widely ...
Design and application of various visible light responsive metal oxide photocatalysts
(Elsevier, 2020)
The chapter aims to provide a general overview of current thinking and research results regarding the development of visible light responsive metal oxide–based catalysts with enhanced photocatalytic activities, especially ...
A cloud computing model for achieving competitiveness of domestic enterprises
(Springer, 2020)
Amidst the globalization of markets and within the framework of the
fourth industrial revolution - Industry 4.0, domestic enterprises face challenges
when it comes to business and market performance. Domestic enterprises ...
Introduction to ligand field theory and computational chemistry
(Elsevier, 2020)
This chapter provides an introduction to the electronic structure of coordination compounds. The introduction and overview of quantum chemistry, electronic structure of atoms, ligand field theory, and computational chemistry ...
Nature-inspired synthetic analogues of quorum sensing signaling molecules as novel therapeutics against Pseudomonas aeruginosa infections
(Elsevier, 2020)
The rapid emergence of antibiotic-resistant pathogens presents a global healthcare challenge. Bacteria control their virulence, motility, and biofilm formation, all of them being required for establishing pathogenicity, ...