“…By comparison with DFT and TD‐DFT calculations, it could be elucidated that introduction of a broad variety of substituents in such versatile one or two step procedures leads to peropyrenes with easily tunable HOMO and LUMO energies ranging in a gap window of 0.8 eV. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The emergence of Homo sapiens in Pleistocene Africa is associated with a profound reconfiguration of technology. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Here, we searched for LARKS in the proteomes of six model organisms: Homo sapiens, Drosophila melanogaster, Plasmodium falciparum, Saccharomyces cerevisiae, Mycobacterium tuberculosis, and Escherichia coli to gain an understanding of the distribution of LARKS in the proteomes of various species. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Computational studies were carried out using the DFT method with a B3LYP 6-311G(d) basis set to investigate the optimized geometry, band gap, and vibrational and electronic transitions data. The HOMO–LUMO energies showed significant reduction in the band gap upon increasing the content of BB dye. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Our technique for developing novel donor monomers provides a theoretical framework for further optimizing the photovoltaic device’s electrical, optical, and efficiency features. The HOMO and LUMO energies, bandgap, excited state, exciton binding energy, open-circuit voltage (V(OC)) and absorption spectra were calculated. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The CTs are known to be tyrosine-phosphorylated when the activated homo- or hetero-dimers of ErbBs are formed. Their phosphorylation triggers interaction with phosphotyrosine binding (PTB) or Src Homology 2 (SH2) domains and activates several signaling pathways controling cellular motility, proliferation, adhesion, and apoptosis. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Quantum-chemical calculation of most important parameters of molecular and electronic structures of tetra-nuclear (pd) metal clusters having Al(2)M(2) composition, where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, or Zn (bond lengths, bond and torsion angles), and HOMO and LUMO of these compounds by means of DFT OPBE/QZVP method, have been carried out. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The individual effects of MT1 and MT2 receptor activation in a variety of cells are complemented by their ability to form homo- and heterodimers, the functional relevance of which is yet to be confirmed. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Here, we introduce a webserver (www.QSalign.org) allowing users to submit homo-oligomeric structures of their choice to the QSalign pipeline. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Homo- and heterophilic binding mediated by the immunoglobulin (Ig)-like repeats of cell adhesion molecules play a pivotal role in cell-cell and cell-extracellular matrix interactions. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Our results indicate that CE follows the same trend as the gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of polymers. Electron transfer occurs at the outmost atomic layer of the water/polymer interface and is closely linked to the functional groups and atom locations. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…With the same set of model parameters, our model can reproduce several classical experiments in homo- and heterosynaptic plasticity. The proposed model can explain the interaction mechanism of Hebbian and homeostatic plasticity at the cellular level. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Calculations show that the electronic structure of the π-extended ligands has a pronounced effect on the composition of HOMO and LUMO and on the metallic contribution to frontier MOs, resulting in strikingly different nonlinear properties. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Is it possible that the origin of Mycobacterium tuberculosis (Mtb) infection was around 70,000 years before the common era? At that time Homo sapiens was just another primate species with discrete growth and a very low-density geographic occupation. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…While the (CBzPho)(2)-SiPc demonstrated strong EQE >30% contribution in the range of 650–730 nm, the overall performance was reduced because (CBzPho)(2)-SiPc acted as a hole trap due to its high-lying HOMO energy level. This study demonstrates the importance of the solubility, miscibility, and energy level engineering of the ternary additive when designing organic photovoltaic devices.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The reviewed evidence suggests that prerequisites of human parochial altruism were probably present in the last common ancestor between Pan and Homo. This article is part of the theme issue ‘Intergroup conflict across taxa’.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The molecular global reactivity parameters of QBCP were studied using HOMO and LUMO energies. In addition, the molecular electrostatic potential (MEP) and the UV-Vis absorption and emission spectra were obtained and analyzed. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The findings reveal significant stabilization of the HOMO and the LUMO frontier orbitals of the graphene sheets upon adsorption of B(3+) by shifting the energies from −5.085 and −2.242 eV in MG to −20.08 and −19.84 eV in 2B(3+)@TTG. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Notably, the endohedral CrB(20) cage has a high symmetry of D(2d) and a large HOMO–LUMO gap of 4.38 eV, whose stability is attributed to geometric fit and formation of an 18-electron closed-shell configuration. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The absorption of BIPIAN and BITIAN in various solvents corresponds to S(0) → S(1) transitions and the most intense bands with respect to the higher oscillator strengths are mainly contributed by HOMO → LUMO transition. Significantly, the vacuum deposited non-doped OLED device was fabricated using BITIAN as an emitter, and the device shows electroluminescence (EL) at 564 nm, maximum current efficiency (CE) 0.687 cd A(−1) and a maximum external quantum efficiency (EQE) of 0.24%.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso