Abstract The pursuit for efficient deep blue material is an ever‐increasing issue in organic optoelectronics field. It a long‐standing challenge to achieve high external quantum efficiency (EQE) exceed 10% at brightness of 1000 cd m −2 with Commission International de L'Eclairage (CIE y ) <0.08 non‐doped light‐emitting diodes (OLEDs). Herein, this study reports luminogen, PPITPh, by bonding phenanthro[9,10‐d]imidazole moiety m‐terphenyl group via benzene bridge. OLED based on PPITPh...

Film uniformity of solution-processed layers is the cornerstone large-area perovskite light-emitting diodes, which often determined by 'coffee-ring effect'. Here we demonstrate a second factor that cannot be ignored solid-liquid interface interaction between substrate and precursor can optimized to eliminate rings. A film with rings formed when cations dominate interaction; whereas smooth homogeneous emitting are generated anions anion groups interaction. This due fact type ions anchored...

Applying the density matrix renormalization group (DRMG) method to a nonempirical valence bond (VB) model Hamiltonian, we studied polyacene oligomers of different lengths in strong electron correlation limit. Geometrical optimizations were performed for lowest singlet and triplet states up [40]-acene, convergence toward polymer limit is observed interior oligomer. For large oligomers, as well polymer, ground state can be reasonably determined singlet. Furthermore, high similarity between...

Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole reactions. In this approach, charge-localized diabatic states are defined by block localization of Kohn–Sham orbitals, which constrain for each state in orbital space. This differs from procedure used constrained that partitions within specific spatial regions. For a series model systems, computed integrals consistent experimental data show expected...

Abstract Considerable metabolic reprogramming has been observed in a conserved manner across multiple cancer types, but their true causes remain elusive. We present an analysis of around 50 such reprogrammed metabolisms (RM) including the Warburg effect, nucleotide de novo synthesis, and sialic acid biosynthesis cancer. Analyses biochemical reactions conducted by these RMs, coupled with gene expression data catalyzing enzymes, 7,011 tissues 14 revealed that all RMs produce more H+ than...

Developing a facile strategy to realize fine-tuning of phosphorescence color in time-dependent room temperature (RTP) materials is essential but both theoretically and practically rarely exploited. Through simultaneously confining carboxyl dimer association isolated into the particle via simple hydrothermal treatment polyacrylic acid, dual-peak emission red (645 nm) green (550 was observed from carbonized polymer dots (CPDs). The ratio two luminescent species can be well regulated by...

We describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic their potential energy surfaces using multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from adiabatic-to-diabatic (ATD) procedures that transform set of preselected new representation. (1) are defined first computation step form an active space, whose configuration interaction produces second MSDFT. Thus,...

Matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI MSI) is widely applied in mapping macrobiomolecules tissues, but it still limited profiling low-molecular-weight (MW) compounds (typically metabolites) due to ion interference and suppression by organic matrices. Here, we present a versatile "top-down" strategy for rational engineering of carbon material-based matrices, which heteroatom-doped graphene quantum dots (HGQDs) were manufactured LDI MS detection small...

In the design of thermally activated delayed fluorescence (TADF) materials, narrow-band emission is particular importance for development organic light-emitting diodes (OLEDs). this work, we proposed a new strategy designing TADF molecules utilizing degenerate nonbonding (NB) orbitals diradical parent molecules, and these designed are termed NB-TADF molecules. Based on strategy, series finely systematically studied by theoretical calculations. Taking advantage properties, exhibit desirable...

The microscopic mechanism of the energy transfer in cyclotrimethylene trinitramine (RDX) is particular importance for study release process high-energy materials. In this work, an effective vibrational Hamiltonian based on normal modes (NMs) has been introduced to RDX. results suggest that redistribution RDX can be characterized as ultrafast with a time scale 25 fs, during which rapidly localized –NNO2 twisting mode (vNNO2), N–N stretching (vN–N), and C–H (vC–H). Here, vNNO2 vN–N are...

We consider time domain acoustic scattering from a bounded homogeneous penetrable obstacle. The problem is reduced to system of time-dependent integral equations on the boundary scatter. Our aim determine location and shape Using convolution quadrature in combined with nonlinear equation method, we obtain Helmholtz complex wave numbers. Then iterative scheme presented solve equations, fully discrete given. Numerical experiments are show effectiveness proposed method.

Reasonable modification of ancillary ligands for Pt(<sc>ii</sc>) complexes can effectively improve the quantum efficiency and strengthen rigidity luminescent materials in organic light-emitting diodes.

Recent experimental investigation (Reitzenstein and Lambert,Macromolecules, 2009, 42, 773) indicated that the quite different optical properties of 2,7- 3,6-linkage triarylboryl carbazole oligomers may arise from nature their low-lying excited states: a delocalized within-backbone excitation in longer 2,7-linked vs backbone-to-sidechain charge-transfer (CT) independent polymerization length 3,6-linked oligomers. Here this paper, two long-range corrected functionals, CAM-B3LYP ωB97X, are...

A community-reaction network reduction (CNR) approach is presented for mechanism on the basis of a network-based community detection technique, concept related to pre-equilibrium in chemical kinetics. In this method, detailed combustion first transformed into weighted network, which communities species that have dense inner connections under critical ignition conditions are identified. By analyzing partitions different regions, we determine effective functional groups and driving processes....

Linear and two-dimensional infrared (IR) spectroscopy of site-specific probe molecules provides an opportunity to gain a molecular-level understanding the local hydrogen-bonding network, conformational dynamics, long-range electrostatic interactions in condensed-phase biological systems. A challenge computation is determine time-dependent vibrational frequencies that incorporate explicitly both nuclear quantum effects motions electronic structural representation potential energy surface. In...

The energy transfer pathways in light-harvesting complex II are complicated and the discovery of between two luteins revealed an unelucidated important role carotenoids flow. This S2 states was for first time investigated using Frenkel exciton models, a hybrid scheme molecular mechanics quantum mechanics. results show flow under Förster resonance mechanism. caused by level occurs configurations with small gaps. pathway is particularly sensitive to conformation. Moreover, according...

One-dimensional fused-azulene oligomers (n = 2-6) are studied with the effective valence bond as well density functional theory methods. A nonferromagnetic (closed-shell singlet) to ferromagnetic (triplet) ground state transformation is witnessed increasing length of oligomers. The computational results interpreted in terms spin coupling between unpaired electrons two nonbonding molecular orbitals localized, respectively, on top and bottom chains present study provides a theoretical...

Hypochloric acid (HOCl) plays a vital role in the natural defense system, but abnormal levels of it can cause cell damage, accelerated human aging, and various diseases. It is great significance to develop new probes for detecting HOCl biosystems nondestructively noninvasively. The purpose this work explore chemical modification strategies two-photon excitation fluorescence (TPEF) improve poor water solubility low efficiency imaging applications. Nil-OH-6 has absorption cross-section value...

A new parameterization for the Pariser–Parr–Pople (PPP) model conjugated hydrocarbons is proposed in this work. The distance-dependence of PPP parameters are obtained from CASPT2 ground state and low-lying excited energies ethylene its cation at various C–C single bond lengths fitted to a set carefully chosen mathematical functions. Our applied calculation vertical singlet–triplet energy gaps excitation $\pi \rightarrow \pi ^*$π→π* valence excitations π-conjugated molecules. Results with...

Here, an approach to variational multistate density functional theory (vMSDFT) is explored. In this approach, the Kohn-Sham orbitals as well configuration coefficients were simultaneously optimized, thus yielding a full minimum. Furthermore, work also proposes two important improvements on MSDFT framework. First, "point-to-point correction" used correct static correlation present in DFT Therefore, double counting of vMSDFT mitigated. Second, general form construct transition framework...

Profound understanding of the luminescence mechanism and structure–property relationship is vital for Cu(I) thermally activated delayed fluorescence (TADF) emitters. Herein, we theoretically simulated luminescent behavior in both solution solid phases two complexes found following: (i) The strengthened spin–orbit coupling (SOC) effect by more dx2–y2 orbital contributions well-restricted structural distortion via remarkable intramolecular interaction [Cu(dmp)(POP)]+ enable emission at room...

Radical–radical reactions can generate two channels with high and low spins. In this work, ten radical–radical different spin four radical–molecule in hydrogen–oxygen combustion were systematically investigated from a theoretical perspective. The potential energy surface (PES) of reveals that the high- low-spin states reactant are energetically degenerate feasible. difference rate constants between gradually decreases as temperature increases. Then, kinetic parameters 14 bimolecular...

A coincidence momentum imaging method is used to investigate the dissociative ionization of carbonyl sulfide (OCS) irradiated by linearly polarized 800 nm femtosecond laser pulses. As a typical asymmetric molecule, kinetic-energy release (KER) distributions two-body Coulomb explosion (CE) along C-S or C-O bond breakage from $\mathrm{OC}{\mathrm{S}}^{q+}$ ($q=2$, 3, 4) exhibit different behavior when parent charge state increases. Two processes, i.e., concerted enhanced multiple and...