Thermally Stable Terbium (II) and Dysprosium (II) Bis-amidinate Complexes
The thermostable four-coordinate divalent lanthanide (Ln) bis-amidinate complexes [Ln
(Piso) 2](Ln= Tb, Dy; Piso={(NDipp) 2CtBu}, Dipp= C6H3iPr2-2, 6) were prepared by the …
(Piso) 2](Ln= Tb, Dy; Piso={(NDipp) 2CtBu}, Dipp= C6H3iPr2-2, 6) were prepared by the …
Near-infrared luminescent open-shell π-conjugated systems with a bright lowest-energy zwitterionic singlet excited state
Open-shell systems with extensive π-conjugation have fascinating properties due to their
narrow bandgaps and spin interactions. In this work, we report neutral open-shell di-and …
narrow bandgaps and spin interactions. In this work, we report neutral open-shell di-and …
Nonadiabatic coupling in trajectory surface hop**: accurate time derivative couplings by the curvature-driven approximation
Trajectory surface hop** (TSH) is a widely used mixed quantum-classical dynamics
method that is used to simulate molecular dynamics with multiple electronic states. In TSH …
method that is used to simulate molecular dynamics with multiple electronic states. In TSH …
A review on the recent advances in battery development and energy storage technologies
GG Njema, RBO Ouma, JK Kibet - Journal of Renewable …, 2024 - Wiley Online Library
Energy storage is a more sustainable choice to meet net‐zero carbon foot print and
decarbonization of the environment in the pursuit of an energy independent future, green …
decarbonization of the environment in the pursuit of an energy independent future, green …
Ab Initio Multiple Spawning nonadiabatic dynamics with different CASPT2 flavors: A fully open-source PySpawn/OpenMolcas interface
We introduce an interface between PySpawn, a simulation package to run ab initio multiple
spawning (AIMS) nonadiabatic dynamics, and OpenMolcas, a software package to perform …
spawning (AIMS) nonadiabatic dynamics, and OpenMolcas, a software package to perform …
Accurate and efficient spin–phonon coupling and spin dynamics calculations for molecular solids
Molecular materials are poised to play a significant role in the development of future
optoelectronic and quantum technologies. A crucial aspect of these areas is the role of spin …
optoelectronic and quantum technologies. A crucial aspect of these areas is the role of spin …
Designing quantum spaces of higher dimensionality from a tetranuclear erbium-based single-molecule magnet
AP Orlova, MG Bernbeck… - Journal of the American …, 2024 - ACS Publications
The spin relaxation of an Er3+ tetranuclear single-molecule magnet,[Er (hdcCOT) I]
4,(hdcCOT= hexahydrodicyclopentacyclooctatetraenide dianion), is modeled as a near …
4,(hdcCOT= hexahydrodicyclopentacyclooctatetraenide dianion), is modeled as a near …
Identification of Unknown Inverted Singlet–Triplet Cores by High-Throughput Virtual Screening
Molecules where the energy of the lowest excited singlet state is found below the energy of
the lowest triplet state (inverted singlet–triplet molecules) are extremely rare. It is particularly …
the lowest triplet state (inverted singlet–triplet molecules) are extremely rare. It is particularly …
δ-Bonding modulates the electronic structure of formally divalent nd 1 rare earth arene complexes
Landmark advances in rare earth (RE) chemistry have shown that divalent complexes can
be isolated with non-Aufbau 4fn {5d/6s} 1 electron configurations, facilitating remarkable …
be isolated with non-Aufbau 4fn {5d/6s} 1 electron configurations, facilitating remarkable …
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
Combined quantum mechanical and molecular mechanical (QM/MM) methods play an
important role in multiscale modeling and simulations. QMMM 2023 is a general-purpose …
important role in multiscale modeling and simulations. QMMM 2023 is a general-purpose …