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Quantum chemical perspective of coal molecular modeling: A review
Fuel, 2020Considering the utility of coal in many practical industrial processes, this review aims to discuss the key developments and thereby significant contributions from quantum chemistry investigations to the demystification of complex coal systems and ...
Kaushik Sen
exaly +2 more sources
International Journal of Biological Macromolecules, 2018
A comprehensive analysis of the molecular dynamics and quantum chemical calculation methods for methylene blue removal by adsorption were carried out. The experimentally measured adsorption data of methylene blue from water effluent on a novel lignin and
Mashallah Rezakazemi +2 more
exaly +2 more sources
A comprehensive analysis of the molecular dynamics and quantum chemical calculation methods for methylene blue removal by adsorption were carried out. The experimentally measured adsorption data of methylene blue from water effluent on a novel lignin and
Mashallah Rezakazemi +2 more
exaly +2 more sources
Chemical Reviews, 2019
Until recently, computational tools were mainly used to explain chemical reactions after experimental results were obtained. With the rapid development of software and hardware technologies to make computational modeling tools more reliable, they can now
Seihwan Ahn +2 more
exaly +2 more sources
Until recently, computational tools were mainly used to explain chemical reactions after experimental results were obtained. With the rapid development of software and hardware technologies to make computational modeling tools more reliable, they can now
Seihwan Ahn +2 more
exaly +2 more sources
Glyphosate binding in soil as revealed by sorption experiments and quantum-chemical modeling
Science of the Total Environment, 2017Ashour A Ahmed, Oliver Kuhn
exaly +2 more sources
Quantum Chemical Modeling of Mechanical Properties of Aspirin Polymorphic Modifications
, 2021Being well studied, I and II polymorphic structures of aspirin are very suitable for testing a new method to study mechanical properties using quantum chemical calculations.
Y. Vaksler +3 more
semanticscholar +1 more source
Quantum Chemical Modeling of the Cardiolipin Headgroup
The Journal of Physical Chemistry A, 2010Cardiolipin is a key lipid component in many biological membranes. Proton conduction and proton-lipid interactions on the membrane surface are thought to be central to mitochondrial energy production. However, details on the cardiolipin headgroup structure are lacking and the protonation state of this lipid at physiological pH is not fully established.
M. DAHLBERG +3 more
openaire +2 more sources