Accès ouvert
2026
preprint
OpenAlex
Kurtis Stanistreet-Welsh, Jacob A. Branson, Stefan G. Minasian, Jochen Autschbach
Metal–ligand bonding in [CeX 6 ] 2– complexes (X = F, Cl, Br) is investigated using density functional theory (DFT) and pre-bonding analysis. The analysis quantifies atomic orbital (AO) energies and overlaps in the complexes, with a focus on the mixing between …
us
(code pays fourni par la source)
Accès ouvert
2026
preprint
OpenAlex
Luis M. Aguirre Quintana, Peter H. Jacobse, Daniel P. Miller, Geoffroy Hautier et autres
Molecular lanthanide compounds are a computationally addressable guidepost whose insight is critical to deconvoluting the structure-property relationships that inform the design of novel materials. Of the many ways to study molecular lanthanide compounds, one underexplored approach is to examine their properties as …
us, gb
(code pays fourni par la source)
2026
article
OpenAlex
Maxime Grasser, Mathieu Gascoin, Matteo Atzori, Jochen Autschbach et autres
The first ab initio simulation of Magneto-Chiral Dichroism (MChD) for a lanthanide-based complex is reported. The previously experimentally studied [Yb(hfac)3(P-H6bpy)] complex is investigated with multireference wavefunction-based methods using complete active space self-consistent field (CASSCF) calculations, further refined by second-order perturbation theory (CASPT2) …
fr, us
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Aleksandr Zaichenko, Jochen Autschbach
Low‐energy electronic transitions in four actinide complexes are analyzed via complete active space wavefunction calculations including the spin–orbit (SO) interaction. Ground‐ and excited‐state wavefunctions are analyzed via SO natural orbitals. The transitions are characterized via SO natural transition orbitals as well as …
us, de
(code pays fourni par la source)
Accès ouvert
2026
dataset
OpenAlex
Augustine Obeng, Jochen Autschbach
The ZIP file contains the NBO output file needed for the partition analysis. Each ZIP file has a README.txt file that describe it's content
us
(code pays fourni par la source)
Accès ouvert
2026
dataset
OpenAlex
Augustine Obeng, Jochen Autschbach
The ZIP file contains the NBO output file needed for the partition analysis. Each ZIP file has a README.txt file that describe it's content
us
(code pays fourni par la source)
2026
article
OpenAlex
Grant Dickinson, Xiaojuan Yu, Cary R. Stennett, Guang Wu et autres
The reaction of [LaI 3 (THF) 4 ] or [Ce(NO 3 ) 3 (THF) 4 ] with 4 equiv of in situ generated LiFmes (FmesH = 1,3,5-(CF 3 ) 3 C 6 H 3 ) resulted in the formation of the novel …
us
(code pays fourni par la source)
Accès ouvert
2026
dataset
OpenAlex
Aleksandr Zaichenko, Jochen Autschbach
Authors: Aleksandr Zaichenko and Jochen Autschbach Title: Theoretical Analysis of Low Energy Electronic Transitions of Actinide Complexes Including Spin–Orbit Effects Publishing data: Soon Archives contain orbital data in cube format, structures in xyz files and MOLCAS input/output basic information. Files and folders …
de, tw, us
(code pays fourni par la source)
Accès ouvert
2026
dataset
OpenAlex
Aleksandr Zaichenko, Jochen Autschbach
Authors: Aleksandr Zaichenko and Jochen Autschbach Title: Theoretical Analysis of Low Energy Electronic Transitions of Actinide Complexes Including Spin–Orbit Effects Publishing data: Soon Archives contain orbital data in cube format, structures in xyz files and MOLCAS input/output basic information. Files and folders …
de, tw, us
(code pays fourni par la source)
2026
preprint
OpenAlex
Riddhi R. Golwankar, Alexander C. Ervin, Soumya Ranjan Dash, Emily R. Mikeska et autres
Incorporation of secondary, effectively Lewis acidic metal cations into heterometallic complexes is a useful strategy for tuning chemical properties and reactivity, but addressing the origins of metal-driven tunability and quantitative correlation of metal-focused data with computational modeling have not received the attention …
us
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
M. Gayanethra Kaumini, Xiaojuan Yu, Steven P. Kelley, Jochen Autschbach et autres
Metal–ligand covalency is not fully understood for the actinides and studies comparing group IV transition metals with isostructural actinide complexes are limited. Here, the authors report [(C5Me5)2(2,6-iPr2C6H3O)M(H)] (M = Hf, Th, and U) complexes and compare them to a Zr analogue, exploring …
us
(code pays fourni par la source)
2026
article
OpenAlex
Stefano Cadeddu, P. Mathey, Saurav Parmar, Marie Cordier et autres
ABSTRACT The synthesis of 4,13‐dimethoxy‐carbo[6]helicene derivatives substituted at positions 2,15 by either 2‐azulene ( H‐2‐azu ) or 6‐azulene ( H‐6‐azu ) units is presented. The photophysical and chiroptical properties of these new helicene‐azulene derivatives have been examined in details. Both helical constitutional …
fr, ca, us
(code pays fourni par la source)