Spin crossover in iron (III) complexes

DJ Harding, P Harding, W Phonsri - Coordination Chemistry Reviews, 2016 - Elsevier
Spin crossover compounds are a diverse class of switchable materials with applications
ranging from data storage devices to sensors. Iron (III) spin crossover complexes have …

Spinning around in transition-metal chemistry

M Swart, M Gruden - Accounts of Chemical Research, 2016 - ACS Publications
Conspectus The great diversity and richness of transition metal chemistry, such as the
features of an open d-shell, opened a way to numerous areas of scientific research and …

All-electron scalar relativistic basis sets for the lanthanides

DA Pantazis, F Neese - Journal of chemical theory and …, 2009 - ACS Publications
Segmented all-electron relativistically contracted (SARC) basis sets are constructed for the
elements 57La− 71Lu and optimized for density functional theory (DFT) applications. The …

Accurate spin-state energies for iron complexes

M Swart - Journal of chemical theory and computation, 2008 - ACS Publications
A critical assessment of the OPBE functional is made for its performance for the geometries
and spin-states of iron complexes. In particular, we have examined its performance for the …

DFT perspective of gas sensing properties of Fe-decorated monolayer antimonene

MI Khan, M Hassan, A Majid, M Shakil… - Applied Surface Science, 2023 - Elsevier
The first-principles study was utilized to study the adsorption behavior of the toxic gases
(CO, COS, NO, NO 2, NH 3, and SO 2) on the Fe-decorated antimonene (Sb) monolayer …

Assessment of electronic structure methods for the determination of the ground spin states of Fe (II), Fe (III) and Fe (IV) complexes

P Verma, Z Varga, JEMN Klein, CJ Cramer… - Physical Chemistry …, 2017 - pubs.rsc.org
Our ability to understand and simulate the reactions catalyzed by iron depends strongly on
our ability to predict the relative energetics of spin states. In this work, we studied the …

All-electron scalar relativistic basis sets for the 6p elements

DA Pantazis, F Neese - Theoretical Chemistry Accounts, 2012 - Springer
New segmented all-electron relativistically contracted (SARC) basis sets have been
developed for the elements 81 Tl–86 Rn, thus extending the SARC family of all-electron …

Design Principles for High H2 Storage Using Chelation of Abundant Transition Metals in Covalent Organic Frameworks for 0–700 bar at 298 K

Y Pramudya, JL Mendoza-Cortes - Journal of the American …, 2016 - ACS Publications
Physisorption is an effective route to meet hydrogen gas (H2) storage and delivery
requirements for transportation because it is fast and fully reversible under mild conditions …

Electronic Structure of Selected {FeNO}7 Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study

M Radon, E Broclawik, K Pierloot - The Journal of Physical …, 2010 - ACS Publications
The multiconfigurational CASSCF/CASPT2 approach, along with various functionals of
density functional theory, is applied to selected iron (II)− nitrosyl ({FeNO} 7) complexes, both …

CO2 Reduction on an Iron-Porphyrin Center: A Computational Study

PA Davethu, SP De Visser - The Journal of Physical Chemistry A, 2019 - ACS Publications
Carbon dioxide is a greenhouse gas and is available in abundance in the atmosphere.
Because of this, many researchers have searched for opportunities to utilize CO2 and …