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J Chem Phys 2022 May;156(19):194104

The James Franck Institute and The Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA.

The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference and dynamic correlation effects. A variety of methods exist that aim to resolve the dynamic correlation in multi-reference problems, commonly relying on an exponentially scaling complete-active-space self-consistent-field (CASSCF) calculation to generate reference molecular orbitals (MOs). However, while CASSCF orbitals provide the optimal solution for a selected set of correlated (active) orbitals, their suitability in the quest for the resolution of the total correlation energy has not been thoroughly investigated. Read More

J Fluoresc 2022 May 21. Epub 2022 May 21.

Faculty of Science, Department of Chemistry, Government College University, Lahore, Pakistan.

A triplet diphenylcarbene, bis[3-bromo-5-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methylidene (B3B), with exceptional stability was discovered by chemists from Japan's Mie University. To investigate its different quantum chemical features, a theoretical analysis was predicated on Density Functional Theory (DFT) and Time Dependent-DFT (TD-DFT) based technique. According to the findings, the singlet-triplet energy gap (ES-T), as well as HOMO-LUMO energy bandgap (E), was found to be diminished when nucleophilicity (N) rose. Read More

Eur J Cancer 2022 May 17;170:42-53. Epub 2022 May 17.

Department of Dermatology, Universitätsklinikum Erlangen, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany; Comprehensive Cancer Center Erlangen-European Metropolitan Area of Nuremberg (CCC ER-EMN) and Deutsches Zentrum Immuntherapie (DZI), Erlangen, Germany; Department of Dermatology, Brigham and Women's Hospital, Harvard Medical School, Boston, MA, USA. Electronic address:

Background: Cutaneous squamous cell carcinoma is a common type of skin cancer that may progress to locally advanced or metastatic disease. Both disease stages are managed by a variety of treatment options, including immune checkpoint blockade (ICB), targeted therapy to epidermal growth factor, chemotherapy or treatment combinations. However, the comparative efficacy of such treatments is unclear. Read More

Epilepsia 2022 May 20. Epub 2022 May 20.

Department of Neurology, National Cerebral and Cardiovascular Center, Osaka, Japan.

Objective: Motivated by the challenges raised by diagnosing poststroke epilepsy (PSE), especially in nonmotor onset seizure (non-MOS), we aimed to investigate features of non-MOS, including seizure sequences, patient characteristics, and electrophysiological and imaging findings in PSE.

Methods: This observational cohort study enrolled patients with PSE whose seizure onset was witnessed. According to the International League Against Epilepsy 2017 seizure classification, we classified seizure onset symptoms into the non-MOS and MOS groups. Read More

Dalton Trans 2022 May 20. Epub 2022 May 20.

Department of Chemistry, Wayne State University, Detroit, MI 48202, USA.

Aiming to develop a new class of metallosurfactants with unidirectional electron transfer properties, a (terpyridine) ruthenium complex containing a semiquinone derivative L, namely [Ru(L)(L)Cl]PF (1), was synthesized and structurally characterized as a solid and in solution. The electronic and redox behaviour of 1 was studied experimentally as well as by means of DFT methods, and is indicative of significant orbital mixing and overlap between metal and ligands. The complex forms stable Pockels-Langmuir films at the air-water interface and allows for the formation of thin films onto gold electrodes to prepare nanoscale Au|LB 1|Au junctions for current-voltage (/) analysis. Read More