ChemInform Abstract: The 1994 Alcan Award Lecture Density Functional Theory as a Practical Tool in Studies of Organometallic Energetics and Kinetics. Beating the Heavy Metal Blues with DFT

ChemInform ◽  
2010 ◽  
Vol 27 (10) ◽  
pp. no-no
Author(s):  
T. ZIEGLER
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Practical Tool

The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT

1995 ◽  
Vol 73 (6) ◽  
pp. 743-761 ◽  
Author(s):  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Electron Capture ◽  
Conformational Changes ◽  
Density Functional ◽  
Molecular Vibrations ◽  
Electronic Excitations ◽  
Bond Energies ◽  
Functional Theory ◽  
Practical Tool

An evaluation is given of approximate density functional theory as a practical tool in studies on organometallic energetics and kinetics. The evaluation covers electronic excitations and ionizations, electron capture, conformational changes, molecular vibrations, and bond energies, as well as reaction profiles. Keywords: density functional theory, energetics, kinetics, organometallic, catalysis.

scholarly journals Applications of Density Functional Theory on Heavy Metal Sensor and Hydrogen Evolution Reaction (HER)

2021 ◽  
Author(s):  
Venkatesan Srinivasadesikan ◽  
Chitra Varadaraju ◽  
Raghunath Putikam ◽  
Shyi-Long Lee
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Great Effort ◽  
Functional Theory ◽  
Metal Sensors ◽  
Conversion Materials ◽  
Important Approach

A great effort has been devoted to develop the numerical methods to solve Schrödinger equation for atoms and molecules which help to reveal the physico-chemical process and properties of various known/unknown materials. Designing the efficient probe to sense the heavy metals is a crucial process in chemistry. And, during this energy crisis, to find the effective conversion materials for water splitting is an important approach. The density functional theory (DFT) is a powerful tool to identify such materials and made great achievements in the field of heavy metal chemosensor and photocatalysis. Particularly, DFT helps to design the chemosensor for the effective sensor applications. The universe is moving towards the exhaustion of fossil fuels in a decade and so on, DFT plays a vital role to find the green energetic alternative to fossil fuel which is the Hydrogen energy. This book chapter will focus on the application of DFT deliberately on the heavy metal sensors and hydrogen evolution reaction.

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