We performed first-principles molecular dynamics simulations to study the process of water oxidation by iron-based catalyst [Fe(OTf)2(bpbp)] (OTf = triflouromethanesulfonate, bpbp N,N′-bis(2-pyridylmethyl)-2,2′-bipyrrolidine) in an explicit environment at 300 K temperature. Considering [FeV(bpbp)(OH)(O)]+2 as active catalytic species, we explored each step process. To begin with, set up simulat...

An organic mixed valence compound with a spacer length of 25 unsaturated bonds separating two amine redox centres was synthesised and the electron transfer behaviour was investigated in the context of a Mulliken-Hush analysis in order to estimate the longest redox centre separation for which an intervalence charge transfer band can be observed.

A.I. Alomari G. Chaudry G. Rodesch P.E. Burrows J.B. Mulliken E.R. Smith S.J. Fishman D.B. Orbach SUMMARY: CLOVES syndrome is a complex disorder of congenital lipomatous overgrowth, vascular malformations, epidermal nevi, and skeletal/scoliosis/spinal anomalies. We report the occurrence of spinal-paraspinal fast-flow lesions within or adjacent to the truncal overgrowth or a cutaneous birthmark ...

Cisplatin, doxorubicin, hydroxycamptothecin, leucovorin, vincristine and 5-fluorouracil resistance of cancer cells are associated with the activities C-Jun N-Terminal Kinase 1 (JNK1). Inhibition JNK1 by pharmacological agents could be a beneficial attempt for reversing chemoresistance various cells. However, there is no FDA-approved JNK inhibitor safe use in clinics today’s clinics. In this stu...

Upcoming modifications are designed to capture current service delivery patterns, reimbursement methods, and payment sources for hospital visits, rather than what the hospital charges for individual treatment inputs; the result will be an index that better reflects price changes in the dynamic health care field.

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s of 18th European Crystallographic Meeting, Praha, Czech Republic, 1998a. 24. R. S. Mulliken, Phys. Rev., 43, 279 (1933). 25. D. Orobengoa, C. Capillas, M. I. Aroyo, J. M. PerezMato, J. Appl. Cryst. A, 42, 820 (2009). 26. J. M. Perez-Mato, Orobengoa, M. I. Aroyo, Acta Cryst. A, 66, 558 (2010). 27. G. Wintgen, Math. Ann., 118, 195 (1941) (in

The halogen bond in the thiirane···ClF complex is shown to be unusually strong using high-accuracy ab initio methods. Investigating the underlying mechanism of the interaction reveals a significant increase in charge transfer and suggests it should be labelled as a Mulliken inner complex.

CONTEXT Since 2009, poisonings have been the leading cause of fatal injuries in the United States (US) and remain a continuing public health issue. Because of the varying definitions for what constitutes a poisoning case, there are inconsistencies in the annual number of cases reported among national health surveys. OBJECTIVES The main objective of this study was to describe poisonings treate...