The role of Guanxi in green supply chain management in Asia's emerging economies: A conceptual framework

In recent decades, rapid industrial modernization and economic growth have brought substantial environmental problems such as air pollution, hazardous waste, and water pollution for the Asian Emerging Economies (AEE), in particular China, Taiwan, India, Malaysia, Indonesia, Thailand, and South Korea. These countries have started to adopt green supply chain management (GSCM) as a strategy to reduce the environmental impact. There are anecdotal evidences that the adoption of GSCM in this region is partly influenced by Guanxi – a cultural norm, which plays a significant role in relationship governance within supply chain activities among the AEE. Based on a systematic literature review, we develop a conceptual framework that characterizes the drivers and barriers for the adoption of GSCM practices, incorporating Guanxi as a moderator in the manufacturing sector of the AEE. The conceptual framework addresses the roles of two types of Guanxi in the adoption of GSCM: the relational Guanxi at individual level based on social exchange theory and the aggregated Guanxi at firm level derived from social capital theory. This recognition of Guanxi at two separate decision levels help companies better manage their relationships while they green their supply chains. Directions for future research and managerial implications are discussed accordingly

Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory

In this Perspective, we introduce a minimal active space (MAS) for the lowest N eigenstates of a molecular system in the framework of a multistate density functional theory (MSDFT), consisting of no more than N2 nonorthgonal Slater determinants. In comparison with some methods in wave function theory in which one seeks to expand the ever increasing size of an active space to approximate the wave functions, it is possible to have an upper bound in MSDFT because the auxiliary states in a MAS are used to represent the exact N-dimensional matrix density D(r). In analogy to Kohn-Sham DFT, we partition the total Hamiltonian matrix functional H[D] into an orbital-dependent part, including multistate kinetic energy and Coulomb-exchange energy plus an external potential energy, and a correlation matrix density functional Ec[D]. The latter accounts for the part of correlation energy not explicitly included in the minimal active space. However, a major difference from Kohn-Sham DFT is that state interactions are necessary to represent the N-matrix density D(r) in MSDFT, rather than a non-interacting reference state for the scalar ground-state density. Two computational approaches are highlighted. We first derive a set of non-orthogonal multistate self-consistent-field (NOSCF) equations for the variational optimization of H[D]. We introduce the multistate correlation po tential, as the functional derivative of Ec[D], which includes both correlation effects within the MAS and that from the correlation matrix functional. Alternatively, we describe a non-orthogonal state interaction (NOSI) procedure, in which the determi nant functions are optimized separately. Both computational methods are useful for determining the exact eigenstate energies and for constructing variational diabatic states, provided that the universal correlation matrix functional is known. It is hoped that this discussion would stimulate developments of approximate multistate density functionals both for the ground and excited states

Excimer Energies

A multistate energy decomposition analysis (MS-EDA) method is introduced for excimers using density functional theory. Although EDA has been widely applied to intermolecular interactions in the ground-state, few methods are currently available for excited state complexes. Here, the total energy of an excimer state is separated into exciton excitation energy ΔE_Ex (|Ψ_X•Ψ_Y >^*), resulting from the state interaction between locally excited monomer states |Ψ_X^*•Ψ_Y> and |Ψ_X•Ψ_Y^*>, a super-exchange resonance energy ΔE_SE, originating from the mutual charge transfer between two monomers |Ψ_X^+•Ψ_Y^-> and |Ψ_X^-•Ψ_Y^+>, and an orbital-and-configuration delocalization term ΔE_OCD due to the expansion of configuration space and block-localized orbitals to the fully delocalized dimer system. Although there is no net charge transfer in symmetric excimer cases, the resonance of charge-transfer states is critical to stabilizing the excimer. The monomer localized excited and charge-transfer states are variationally optimized, forming a minimal active space for nonorthogonal state interaction (NOSI) calculations in multistate density functional theory to yield the intermediate states for energy analysis. The present MS-EDA method focuses on properties unique to excited states, providing insights into exciton coupling, super-exchange and delocalization energies. MS-EDA is illustrated on the acetone and pentacene excimer systems; three configurations of the latter case are examined, including the optimized excimer, a stacked configuration of two pentacene molecules and the fishbone orientation. It is found that excited-state energy splitting is strongly dependent on the relative energies of the monomer excited states and the phase-matching of the monomer wave functions

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

The performance of multistate density functional theory (MSDFT) with nonorthogonal state interaction (NOSI) is assessed for 100 vertical excitation energies against the theoretical best estimates (TBE) extracted to the full configuration interaction accuracy on the database developed by Loos, P.F., at al. in 2018 (Loos2018). Two optimization techniques, namely block-localized excitation (BLE) and target state optimization (TSO), are examined along with two ways of estimating the transition density functional (TDF) for the correlation energy of the Hamiltonian matrix density functional. The results from the two optimization methods are similar. It was found that MSDFT-NOSI using the spin-multiplet degeneracy (SMD) constraint for the TDF of spin-coupling interaction, along with the M06-2X functional, yields a root-mean-square error (RMSE) of 0.22 eV, better than CIS(D_∞), CC2, and ADC(3) all of which have an RMSE of 0.28 eV, but somewhat less than STEOM-CCSD (RMSE of 0.14 eV) and CCSD (RMSE of 0.11 eV) wave function methods. Interestingly, MSDFT-NOSI performs noticeably better than TDDFT at an RMSE of 0.43 eV using the same functional and basis set on the Loos2018 database. In comparison with the ground state and the lowest triplet energies from KS-DFT calculations, it was found that the multistate DFT approach has little double counting of correlation. Importantly, there is no noticeable difference in the performance of MSDFT-NOSI on valence, Rydberg, singlet, triplet, and double-excitation states. Although the use of another hybrid functional PBE0 leads to a greater RMSE of 0.36 eV, the deviation is systematic with a linear regression slope of 0.994 against the results with M06-2X. The present benchmark reveals that density functional approximations developed for KS-DFT for the ground state with a non-interacting reference may be adopted in MSDFT calculations in which state interaction is key

DYNAMIC MODEL OF SUSPENSION SYSTEM REFLECTING COMPLEX MECHANICAL CHARACTERISTICS OF BUSH

Dynamic simulation is an indispensable means for the development of advanced suspension system. The accuracy of the model affects the efficiency of product development. The bushing components in suspension system have a great influence on the vehicle performance, so it is necessary to describe its complex nonlinear mechanical characteristics accurately when modeling the suspension system dynamics. However, the suspension bush model built in Adams can only roughly reflect its basic mechanical characteristics. In this paper, a high order fractional derivative three element parallel bushing mathematical model is applied. This model can better describe the higher-order and non-linear of the mechanical characteristics of the bushing viscoelastic element. Based on Visual Studio Intel Visual Fortran platform, combined with FORTRAN language and Adams built-in function rules, completed the compilation and compilation of bushing mathematical model, and built a suspension system dynamic simulation platform. Finally, sinusoidal sweep frequency, cement crack spectrum and S-curve excitation test are carried out on the dynamic K ＆ C test-bed to verify the proposed modeling method

Design advanced lithium metal anode materials in high energy density lithium batteries

Nowadays, the ongoing electrical vehicles and energy storage devices give a great demand of high-energy-density lithium battery. The commercial graphite anode has been reached the limit of the theoretical capacity. Herein, we introduce lithium metal anode to demonstrate the promising anode which can replace graphite. Lithium metal has a high theoretical capacity and the lowest electrochemical potential. Hence, using lithium metal as the anode material of lithium batteries can reach the limit of energy and power density of lithium batteries. However, lithium metal has huge flaw such as unstable SEI layer, volume change and dendrites formation. Therefore, we give a review of the lithium metal anode on its issues and introduce the existing research to overcome these. Besides, we give the perspective that the engineering problems also restrict the commercial use of lithium metal. This review provides the reasonable method to enhance the lithium metal performance and give the development direction for the subsequent research

KSHV vIL-6 promotes SIRT3-induced deacetylation of SERBP1 to inhibit ferroptosis and enhance cellular transformation by inducing lipoyltransferase 2 mRNA degradation.

Ferroptosis, a defensive strategy commonly employed by the host cells to restrict pathogenic infections, has been implicated in the development and therapeutic responses of various types of cancer. However, the role of ferroptosis in oncogenic Kaposi's sarcoma-associated herpesvirus (KSHV)-induced cancers remains elusive. While a growing number of non-histone proteins have been identified as acetylation targets, the functions of these modifications have yet to be revealed. Here, we show KSHV reprogramming of host acetylation proteomics following cellular transformation of rat primary mesenchymal precursor. Among them, SERPINE1 mRNA binding protein 1 (SERBP1) deacetylation is increased and required for KSHV-induced cellular transformation. Mechanistically, KSHV-encoded viral interleukin-6 (vIL-6) promotes SIRT3 deacetylation of SERBP1, preventing its binding to and protection of lipoyltransferase 2 (Lipt2) mRNA from mRNA degradation resulting in ferroptosis. Consequently, a SIRT3-specific inhibitor, 3-TYP, suppresses KSHV-induced cellular transformation by inducing ferroptosis. Our findings unveil novel roles of vIL-6 and SERBP1 deacetylation in regulating ferroptosis and KSHV-induced cellular transformation, and establish the vIL-6-SIRT3-SERBP1-ferroptosis pathways as a potential new therapeutic target for KSHV-associated cancers

Psychiatric Risk Factor ANK3/Ankyrin-G Nanodomains Regulate the Structure and Function of Glutamatergic Synapses

SummaryRecent evidence implicates glutamatergic synapses as key pathogenic sites in psychiatric disorders. Common and rare variants in the ANK3 gene, encoding ankyrin-G, have been associated with bipolar disorder, schizophrenia, and autism. Here we demonstrate that ankyrin-G is integral to AMPAR-mediated synaptic transmission and maintenance of spine morphology. Using superresolution microscopy we find that ankyrin-G forms distinct nanodomain structures within the spine head and neck. At these sites, it modulates mushroom spine structure and function, probably as a perisynaptic scaffold and barrier within the spine neck. Neuronal activity promotes ankyrin-G accumulation in distinct spine subdomains, where it differentially regulates NMDA receptor-dependent plasticity. These data implicate subsynaptic nanodomains containing a major psychiatric risk molecule, ankyrin-G, as having location-specific functions and open directions for basic and translational investigation of psychiatric risk molecules