[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

SG Balasubramani, GP Chen, S Coriani… - The Journal of …, 2020 - pubs.aip.org
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

TURBOMOLE: Today and tomorrow

YJ Franzke, C Holzer, JH Andersen… - Journal of chemical …, 2023 - ACS Publications
TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

[HTML][HTML] Accessing five oxidation states of uranium in a retained ligand framework

C Deng, J Liang, R Sun, Y Wang, PX Fu… - Nature …, 2023 - nature.com
Understanding and exploiting the redox properties of uranium is of great importance
because uranium has a wide range of possible oxidation states and holds great potential for …

[HTML][HTML] Uranium: the nuclear fuel cycle and beyond

BMT Costa Peluzo, E Kraka - International Journal of Molecular Sciences, 2022 - mdpi.com
This review summarizes the recent developments regarding the use of uranium as nuclear
fuel, including recycling and health aspects, elucidated from a chemical point of view, ie …

Nonaqueous Electrochemistry of Uranium Complexes: A Guide to Structure–Reactivity Tuning

J Riedhammer, DP Halter, K Meyer - Chemical Reviews, 2023 - ACS Publications
Uranium complexes can be stabilized in a wide range of oxidation states, ranging from UII to
UVI and a very recent example of a UI complex. This review provides a comprehensive …

A uranium (II) arene complex that acts as a uranium (I) synthon

MD Straub, ET Ouellette, MA Boreen… - Journal of the …, 2021 - ACS Publications
Two-electron reduction of the amidate-supported U (III) mono (arene) complex U (TDA) 3 (2)
with KC8 yields the anionic bis (arene) complex [K [2.2. 2] cryptand][U (TDA) 2](3)(TDA= N …

Linear versus Bent Uranium (II) Metallocenes─ A Local Vibrational Mode Study

BMTC Peluzo, MZ Makoś, RT Moura Jr… - Inorganic …, 2023 - ACS Publications
Uranium metallocenes have recently attracted attention driven by their use as catalysts in
organometallic synthesis. In addition to bent U (IV) and U (III), an U (II) metallocene [(η5-C5 i …

The chemical and physical properties of tetravalent lanthanides: Pr, Nd, Tb, and Dy

TP Gompa, A Ramanathan, NT Rice… - Dalton Transactions, 2020 - pubs.rsc.org
The fundamental redox chemistry and valence electronic structure of the lanthanides in
molecular complexes and extended solids continues to be a fertile area of research. The …

A route to stabilize uranium (II) and uranium (I) synthons in multimetallic complexes

RA Keerthi Shivaraam, M Keener… - Angewandte Chemie …, 2023 - Wiley Online Library
Herein, we report the redox reactivity of a multimetallic uranium complex supported by
triphenylsiloxide (− OSiPh3) ligands, where we show that low valent synthons can be …

[HTML][HTML] Energy–structure–property relationships in uranium metal–organic frameworks

SL Hanna, OK Farha - Chemical Science, 2023 - pubs.rsc.org
Located at the foot of the periodic table, uranium is a relatively underexplored element
possessing rich chemistry. In addition to its high relevance to nuclear power, uranium shows …