scholarly journals Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study

2021 ◽  
Author(s):  
Felipe Fantuzzi ◽  
Marco Antonio Chaer Nascimento ◽  
Bojana Ginovska ◽  
R. Morris Bullock ◽  
Simone Raugei
Keyword(s):  
Metal Complexes ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dft Study ◽  
Hydrogen Molecules

A novel organometallic platform for activation and splitting of multiple H2 molecules is investigated by quantum chemical calculations.

scholarly journals Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020 ◽  
Author(s):  
Mallikarjunachari Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Deka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Locked Nucleic Acid ◽  
Dft Study ◽  
Functional Theory

Simultaneous CO2 capture and functionalization: solvated electron precursors as novel catalysts

2022 ◽  
Author(s):  
Benjamin Allen Jackson ◽  
Evangelos Miliordos
Keyword(s):  
Metal Complexes ◽  
Quantum Chemical Calculations ◽  
Co2 Capture ◽  
Quantum Chemical ◽  
Solvated Electron ◽  
Solvated Electrons

Metal complexes with diffuse solvated electrons are proposed as alternative catalysts for the simultaneous CO2 capture and utilization. Quantum chemical calculations were used to study the reaction of CO2 with...

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