BUSCADOR RECOLECTA

-Data were generetaed from February to August 2022._ -vcab_single,xml and kTsweek.xml are the input files for VCAbuilder and kTsweep, executables of the almaBTE package. The folder 'KNbO3' contains the force constants comouted wuth DFT and other files necessary to run the calculations. KNbO3_22_22_22_100_400.Tsweep is the output of kTsweep._ -Data were generetaed as detailed in the related article._ -Files can be opened and read with a simple text editor. The almaBTE code (freely available at https://almabte.bitbucket.io/) is needed to carry out the thermal conductivity calcualtions._, In this project we computed the thermal conductivity of three different crystal phases of a ferroelectric perovskite, KNO3. The R3c and the Amm2 are polar phase that are stable at low temperature and room temperature, respectively. The Pm-3m phase is stabilized by photoexcitation (which we effectively simulate with a larger broadening of the Fermi-Dirac distribution, i.e. 0.50 vs 0.01). Each folder contains the files necessary to carry out a thermal conductivity calculations with almaBTE (freely available at https://almabte.bitbucket.io/). The force constants were obtained with the DFT package VASP, as detailed in the related article., Thermal conductivity of (a) the Amm2 phase with a Fermi-Dirac broadening of 0.01; (b) the Pm-3m phase with a Fermi-Dirac broadening of 0.50; (3) the R3m phase with a Fermi-Dirac broadening of 0.01, Peer reviewed

The divergent reactivity of the cationic iridium complex [(η5-C5Me5)IrCl(PMe2ArDipp2)]+ (ArDipp2 = C6H3–2,6-(C6H3–2,6-iPr2)2) toward organolithium and Grignard reagents is described. The noninnocent behavior of the Cp* ligand, a robust spectator in the majority of stoichiometric and catalytic reactions, was manifested by its unforeseen electrophilic character toward organolithium reagents LiMe, LiEt, and LinBu. In these unconventional transformations, the metal center is only indirectly involved by means of the Ir(III)/Ir(I) redox cycle. In the presence of less nucleophilic organolithium reagents, the Cp* ligand also exhibits noninnocent behavior undergoing facile deprotonation, which is also concomitant with the reduction of the metal center. In turn, the weaker alkylating agents EtMgBr and MeMgBr effectively achieve the alkylation of the metal center. These reactive iridium(III) alkyls partake in subsequent reactions: while the ethyl complex undergoes β-H elimination, the methyl derivative releases methane by a remote C–H bond activation. Computational studies, including the quantum theory of atoms in molecules (QTAIM), support that the preferential activation of the non-benzylic C–H bonds takes place via sigma-bond metathesis., Peer reviewed

3 pages. -- This PDF file includes: Figure S1. Figure S1. Effect of tunicamycin on Orai1 plasma membrane expression; Table 1. Table S1. Tunicamycin attenuates Orai1 and STIM1 protein expression in MCF10A and MDA-MB-231 cells., Peer reviewed

9 pages. -- Encoding visualization. -- Figure S1-S14. -- Table S1. Cell type, number of samples detail, and percentage of samples above or below the encoding-based threshold of Melanoma dataset during the testing phase., Peer reviewed

1. NMR Spectra.-- 2. Kinetic Isotopic Effect (KIE) Experiments.-- 3. X-Ray Characterization.-- 4. Computational Studies.-- 5. References., Peer reviewed

1. Experimental procedures.-- 2. NMR spectra.-- 3. Crystal structure determinations.-- 4. Mass spectrometry.-- 5. Variable temperatura van´t Hoff study of the equilibrium of 9 and 2c with 10c.-- 6. Computational details.-- 7. Referencias., Peer reviewed

1. NMR spectroscopic experiments.-- 2. Catalytic experiments.-- 3. Crystal structure determinations.-- 4. References., Peer reviewed

1. General considerations.-- 2. Synthesis and characterization of new compounds.-- 3. NMR spectra of new compounds.-- 4. Crystal structure determinations.-- 5. TON and TOF determination.-- 6. Computational studies.-- 7. References., Peer reviewed

Peer reviewed

Table S1. Structural features of donor-acceptor CO2 adducts from metal-free acid/base pairs.-- Table S2. Structural features of donor-acceptor CO2 adducts from transition metal-main group pairs.-- Table S3. Structural features of donor-acceptor CO2 adducts from transition metal-main group pairs., Peer reviewed