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Featured article: Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles

In this study, part of the “Frontiers and Advances in Environmental Soil Chemistry” collection in honouring the work of Prof. Donald Sparks, James Kubicki and colleagues, perform DFT calculations on a model of a ferrihydrite nanoparticle interacting with chromate in water. Two configurations each of monodentate and bidentate adsorbed chromate as well as an outer-sphere and a dissolved bichromate were simulated. In addition to the 3-D periodic planewave DFT models, molecular clusters were extracted from the energy-minimized structures.




Prof. Donald Sparks: “Frontiers and Advances in Environmental Soil Chemistry” 
Edited by: Young-Shin Jun, Mengqiang Zhu, Derek Peak
Collection published: 19 October 2017


Surface reactivity, mineralogy and environmental significance of Mn oxides
Edited by: Prof Xionghan Feng, Wei Li, Dr Caroline Peacock, Prof Mengqiang Zhu
Collection published: 18 May 2015

Geochemistry of Sulfur
Edited by: Dr Alexey Kamyshny, Dr Greg Druschel
Collection published: 28 April 2015


Mineral and Organic Matter Aggregates in Natural Environments
Collection published: 3 January 2014

Aims and scope

Geochemical Transactions publishes high-quality research in all areas of chemistry as it relates to materials and processes occurring in terrestrial and extraterrestrial systems.

The journal coverage includes, but is not limited to:

  • organic geochemistry
  • inorganic geochemistry
  • marine and aquatic chemistry
  • chemical oceanography
  • biogeochemistry
  • applied geochemistry
  • astrobiology
  • environmental geochemistry

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Dr. Jeremy Fein

Dr. Fein is an experimental geochemist and geomicrobiologist, and the objective of his research is to elucidate environmentally-important molecular-scale surface and aqueous complexation reactions. His research involves the use of experimental data to construct quantitative thermodynamic models of mass transport in bacteria-water-rock systems. The chemical cycling of contaminants in geologic systems such as groundwater aquifers is often governed by microbial processes. Understanding the molecular-scale mechanisms involved in contaminant-bacteria interactions is crucial in order to determine the controls on water quality and bioavailability. The focus of Dr. Fein’s research is to elucidate the role of microbial cell surfaces in affecting the environmental fate of contaminants through passive adsorption and metabolic reactions. He has on-going projects investigating the role of microbial surface sulfhydryl sites on the behavior of heavy metals in the environment; and examining the interactions between per- and poly-fluoroalkyl substances (PFAS) and bacterial cells in order to determine the effect that bacteria and similar organic matter might have on the environmental behavior of this emerging class of groundwater contaminants. Dr. Fein presently serves as the Director of the Center for Environmental Science and Technology at University of Notre Dame, a facility that fosters interdisciplinary research on the environment by providing a wide range of cutting-edge analytical approaches. 

For more detailed information see Dr. Fein’s homepage at:

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