We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localized molecular orbital EDA (Su, P.; Li, H. J. Chem. Phys., 2009, 131, 014102) and the absolutely localized molecular orbital EDA (Khaliullin, R. Z.; et al. J. Phys. Chem. A, 2007, 111, 8753-8765) t...

A multistate energy decomposition analysis (MS-EDA) method is described to dissect the components in molecular complexes excited states. In MS-EDA, total binding of an excimer or exciplex partitioned into a ground-state term, called local interaction energy, and excited-state contributions that include exciton excitation superexchange stabilization, orbital configuration-state delocalization. A...

A novel energy decomposition analysis scheme, named DFTB-EDA, is proposed based on the density functional tight-binding method (DFTB/TD-DFTB), which a semi-empirical quantum mechanical Kohn–Sham-DFT for large-scale calculations. In total interaction divided into three terms: frozen density, polarization, and dispersion. Owing to small cost of DFTB/TD-DFTB, DFTB-EDA capable analyzing intermolecu...

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight gained this way beyond predictions observables. Energy decomposition analysis (EDA) can quantitatively bridge gap by providing values drivers interactions, such as permanent electrostatics, Pauli repulsi...

Several lines of evidence indicate that Fibronectin Extra Domain A (EDA) promotes metastatic capacity of tumor cells by engaging cell surface α9β1 integrins. This interaction mediated by the C-C loop of EDA activates pro-oncogenic signaling pathways leading to epithelial to mesenchymal transition (EMT) of tumor cells, thus signifying its importance in control of metastatic progression. In this ...

An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn-Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by spin-coupling augmented by dispersion, polarization, and charge transfer in competition with desta...

the paper presents an analysis of both energy intensity and energy demand for the italianindustrial sector. the aim of the paper is twofold: making a decomposition of energy intensity at the aggregate level and modeling energy demand at the firm level. the decomposition of energy intensity shows different patterns for the different sub-sectors in the period of interest. in the micro approach, p...

A recent paper (Phys. Chem. Phys. 2020, 22:22,459) shows that the energy components of extended transition state decomposition analysis (ETS-EDA) are path functions, and therefore, they not uniquely defined. In this work, we apply ETS-EDA to analyse all possible dissociation paths water tetramer four free molecules. Our results confirm functions. However, also show differences among obtained fo...

Energetically favorable cation-π interactions play important roles in numerous molecular recognition processes in chemistry and biology. Herein, we present synergistic experimental and computational physical-organic chemistry studies on 2,6-diarylanilines that contain flanking meta/para-substituted aromatic rings adjacent to the central anilinium ion. A combination of measurements of pKa values...

a quantum chemical investigation was carried out to study the properties of intermolecular f•••f, br•••br and br•••o interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (bfnb). this system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. we found that fluorine atoms have weak ...