Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI

The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often related to the generally large number of configurations with similar weights. In Tensor Product Selected CI, we use a locally correlated tensor product state basis, which has the effect of concentrating the weight of a state onto a smaller number of physically interpretable degrees of freedom. In this paper, we apply TPSCI to a series of three molecular systems ranging in separability, one of which is the first application of TPSCI to an open-shell bimetallic system. For each of these systems, we obtain accurate solutions to large active spaces, and analyze the resulting wavefunctions through a series of different approaches including (i) direct inspection of the TPS basis coefficients, (ii) construction of Bloch effective Hamiltonians, and (iii) computation of cluster correlation functions

Upstream Supply Chain Visibility and Complexity Effect on Focal Company’s Sustainable Performance: Indian Manufacturers’ Perspective

Understanding supply chain sustainability performance is increasingly important for supply chain researchers and managers. Literature has considered supply chain sustainability and the antecedents of performance from a triple bottom line (economic, social, and environmental) perspective. However, the role of supply chain visibility and product complexity contingency in achieving sustainable supply chain performance has not been explored in depth. To address this gap, this study utilizes a contingent resource-based view theory perspective to understand the role of product complexity in shaping the relationship between upstream supply chain visibility (resources and capabilities) and the social, environmental, and economic performance dimensions. We develop and test a theoretical model using survey data gathered from 312 Indian manufacturing organizations. Our findings indicate that supply chain visibility (SCV) has significant influence on social and environmental performance under the moderation effect of product complexity. Hence, the study makes significant contribution to the extant literature by examining the impact of SCV under moderating effect of product complexity on social performance and environmental performance

Manufacturing and Supply Chain Flexibility: Building an Integrative Conceptual Model Through Systematic Literature Review and Bibliometric Analysis

The purpose of this study is twofold: first, to establish the current themes on the topic of manufacturing and supply chain flexibility (MSCF), assess their level of maturity in relation to each other, identify the emerging ones and reflect on how they can inform each other, and second, to develop a conceptual model of MSCF that links different themes connect and highlight future research opportunities. The study builds on a sample of 222 articles published from 1996 to 2018 in international, peer-reviewed journals. The analysis of the sample involves two complementary approaches: the co-word technique to identify the thematic clusters as well as their relative standing and a critical reflection on the papers to explain the intellectual content of these thematic clusters. The results of the co-word analysis show that MSCF is a dynamic topic with a rich and complex structure that comprises five thematic clusters. The value chain, capability and volatility clusters showed research topics that were taking a central role in the discussion on MSCF but were not mature yet. The SC purchasing practices and SC planning clusters involved work that was more focused and could be considered more mature. These clusters were then integrated in a framework that built on the competence–capability perspective and identified the major structural and infrastructural elements of MSCF as well as its antecedents and consequences. This paper proposes an integrative framework helping managers keep track the various decisions they need to make to increase flexibility from the viewpoint of the entire value chain

Palladium complexes bearing κ²-\u3ci\u3eN\u3c/i\u3e,\u3ci\u3eN\u3c/i\u3e and κ³-\u3ci\u3eN\u3c/i\u3e,\u3ci\u3eN\u3c/i\u3e,\u3ci\u3eO\u3c/i\u3e pendant amine bis(phenolate) ligands

The synthesis and characterization of ten new palladium(II) amine bis(phenolate) complexes is reported. Solution and single-crystal X-ray diffraction studies reveal the presence of both κ2-N,N and κ3-N,N,O binding modes in these square planar complexes. For complexes with sterically less demanding phenolate donors, addition of external acidic or basic reagents allows for the selective masking of a coordination site at Pd. Complexes bearing bulky cumyl substituents on phenolate donors exhibited unusual 1H NMR spectroscopic features that are consistent with an anagostic interaction with the palladium center. Computational analysis at the ωB97X-D/LAN2LDZ level of theory supported the assertion that such an anagostic interaction may play a role in stabilizing κ2 complexes bearing a cumyl-substituted amine bis(phenolate) ligand. X-ray crystallographic data for H21a-PdCl2, H22a-PdCl2, H1b-PdCl, H2b-PdCl, H1d-PdCl, and H1e-PdCl are reported

Value Chain Integration – A Framework for Assessment

Despite an abundance of research on the topic, firms continue to struggle with integrating their value chains in order to create and deliver more value to customers. Silo-thinking (rather than systems-thinking) is a typical symptom of poorly integrated value chains. In this paper, we explore the enablers of better value chain integration, before developing and presenting a framework that can be used for assessing the maturity of value chain integration in organizations. We draw on practical insights from a multiple case study of several diverse companies currently working with the systematic integration of their value chains