Chemical bonding and bonding models of main-group compounds

L Zhao, S Pan, N Holzmann, P Schwerdtfeger… - Chemical …, 2019 - ACS Publications
The focus of this review is the presentation of the most important aspects of chemical
bonding in molecules of the main group atoms according to the current state of knowledge …

Towards highly efficient electrochemical CO2 reduction: Cell designs, membranes and electrocatalysts

RA Tufa, D Chanda, M Ma, D Aili, TB Demissie, J Vaes… - Applied Energy, 2020 - Elsevier
An increase in atmospheric CO 2 concentration is directly associated with the rising
concerns of climate change and energy issues. The development of effective technologies …

Microbial mercury methylation in aquatic environments: a critical review of published field and laboratory studies

O Regnell, CJ Watras - Environmental science & technology, 2018 - ACS Publications
Methylmercury (MeHg) is an environmental contaminant of concern because it biomagnifies
in aquatic food webs and poses a health hazard to aquatic biota, piscivorous wildlife and …

Beyond density functional theory: the multiconfigurational approach to model heterogeneous catalysis

CA Gaggioli, SJ Stoneburner, CJ Cramer… - ACS catalysis, 2019 - ACS Publications
Catalytic processes are crucially important for many practical chemical applications.
Heterogeneous catalysts are especially appealing because of their high stability and the …

ReSpect: Relativistic spectroscopy DFT program package

M Repisky, S Komorovsky, M Kadek… - The Journal of …, 2020 - pubs.aip.org
With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …

Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond

S Knecht, HJA Jensen, T Saue - Nature chemistry, 2019 - nature.com
Understanding the bonding, reactivity and electronic structure of actinides is lagging behind
that of the rest of the periodic table. This can be partly explained by the challenges that one …

The inorganic chemistry of the cobalt corrinoids–an update

HM Marques - Journal of Inorganic Biochemistry, 2023 - Elsevier
The inorganic chemistry of the cobalt corrinoids, derivatives of vitamin B 12, is reviewed, with
particular emphasis on equilibrium constants for, and kinetics of, their axial ligand …

Mathematical and computational techniques for drug discovery: promises and developments

K Balasubramanian - Current Topics in Medicinal Chemistry, 2018 - ingentaconnect.com
We review various mathematical and computational techniques for drug discovery
exemplifying some recent works pertinent to group theory of nested structures of relevance …

Structure determination of the HgcAB complex using metagenome sequence data: Insights into microbial mercury methylation

CJ Cooper, K Zheng, KW Rush, A Johs… - Communications …, 2020 - nature.com
Bacteria and archaea possessing the hgcAB gene pair methylate inorganic mercury (Hg) to
form highly toxic methylmercury. HgcA consists of a corrinoid binding domain and a …

Environmental mercury chemistry–in silico

A Asaduzzaman, D Riccardi, AT Afaneh… - Accounts of Chemical …, 2019 - ACS Publications
Conspectus Mercury (Hg) is a global environmental contaminant. Major anthropogenic
sources of Hg emission include gold mining and the burning of fossil fuels. Once deposited …