Bimetallic motifs mediate the selective activation and functionalization of CO2 in metalloenzymes some recent synthetic systems. In this work, we build on nascent concept bimetallic frustrated Lewis pairs (FLPs) to investigate reduction CO2. Using Fe0 fragment [(depe)2Fe] (depe=1,2-bis(diethylphosphino)ethane) as base, modify nature partner acid accomplish a divergent highly chemoselective reac...

What is the best reference quantum chemical approach to decipher energycomponents of total interaction energy : Symmetry-Adapted Perturbation Theory(SAPT) or Supermolecular Energy Decomposition Analysis (EDA) methods? With rise physically motivated polarizable force fields (polFF) grounded on these procedures, need answer such a question becomes critical. We report systematic and detailed asses...

In broad terms, Exploratory Data Analysis (EDA) can be defined as the numerical and graphical examination of data characteristics and relationships before formal, rigorous statistical analyses are applied. Although the temptation to omit EDA in favor of delving into ANOVAs, MANOVAs and the like is great, the role of EDA cannot be underemphasized. EDA rewards the user with a better understanding...

Density functional theory calculations and wave analysis are used to examine the (SO2)n (SO2)n–H2O clusters with n = 1–7. The nature of interactions is explored by molecular electrostatic potentials, electron density distribution, atoms in molecules, noncovalent interaction, energy decomposition analysis. putative global minimum SO2 molecules has a 3D growth pattern tetrahedral. In hydrated clu...

Electrodermal activity (EDA) recordings are widely used in experimental psychology to measure skin conductance responses (SCRs) that reflect sympathetic nervous system arousal. However, irregular respiration patterns and deep breaths can cause EDA fluctuations that are difficult to distinguish from genuine arousal-related SCRs, presenting a methodological challenge that increases the likelihood...

Electrodermal activity (EDA) recordings are widely used in experimental psychology to measure skin conductance responses (SCRs) that reflect sympathetic nervous system arousal. However, irregular respiration patterns and deep breaths can cause EDA fluctuations that are difficult to distinguish from genuine arousal-related SCRs, presenting a methodological challenge that increases the likelihood...

recent developments in hydrogen production by thermochemical water decomposition are reported,with an emphasis on hydrogen production from non-fossil energy sources such as nuclear and solar. numerousdevelopments have been made on sulphur-iodine, copper-chlorine and other thermochemicalcycles. efforts are described to lower the temperatures required in thermochemical cycles, so as to broadenthe...

The cover picture illustrates the authors’ quantum chemical finding that p electrons can significantly bend otherwise linear d-ML2 complexes through backbonding. The foreground features a typical series of linear and nonlinear computed equilibrium geometries, while, in the background, one discerns quantitative numerical output of the bonding and energy decomposition analyses (EDA). The interpre...