| 1. |
- Gobre, Vivekanand V., et al.
(författare)
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Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water
- 2023
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Ingår i: Journal of Physical Chemistry A. - 1089-5639 .- 1520-5215. ; 127:29, s. 6071-6080
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Tidskriftsartikel (refereegranskat)abstract
- Cyclopropenone (HCCOCH, "CPN") is an exotic quasi-aromatic cyclic carbene that abounds in the interstellar medium (ISM). Astronomical observations suggest that (i) stagnate CPN exhibits a tendency to polymerize and that (ii) interactions may occur between CPN and water that is also ubiquitous in the ISM. In this light, density functional theory investigations reveal cooperative hydrogen bonding, which leads to stable polymeric conformations of (CPN)n, tracked up to n = 14. Stable agglomerations with water, however, constitute at best only two CPN and two water molecules, signifying that while CPN exhibits remarkable cooperativity for "cohesive" clustering via hydrogen bonding, this tendency is markedly diminished for "hetero"-interactions. Multifaceted data are employed to probe cogent molecular descriptors, such as structure and energetics of various conformers, vibrational spectroscopic response, molecular electrostatic potential (MESP), effective atomic charges: all these, in unison, describe the evolution of the characteristics upon cluster formation. Salient stretching frequency shifts, as well as charge redistribution gleaned from MESP morphology, have a direct bearing on variegated hydrogen bonding patterns: linear, nonlinear, as well as bifurcated. In particular, characteristic C-H, C═O stretching, and O-H vibrations in the water complexes reveal a "softening" (downshift) of frequencies. While small conformers have markedly distinct MESP variations, the differences become less pronounced with incremental clustering, an effect substantiated by corresponding emergent atomic charges.
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| 2. |
- Lau, Dennis H., et al.
(författare)
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Novel mechanisms in the pathogenesis of atrial fibrillation: practical applications
- 2016
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Ingår i: European Heart Journal. - : OXFORD UNIV PRESS. - 0195-668X .- 1522-9645. ; 37:20, s. 1573-
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Forskningsöversikt (refereegranskat)abstract
- Intensive research over the last few decades has seen significant advances in our understanding of the complex mechanisms underlying atrial fibrillation (AF). The epidemic of AF and related hospitalizations has been described as a rising tide with estimates of the global AF burden showing no sign of retreat. There is urgency for effective translational programs in this field to facilitate more individualized and targeted therapy to modify the abnormal atrial substrate responsible for the perpetuation of this arrhythmia. In this review, we chose to focus on several novel aspects of AF pathogenesis whereby practical applications in clinical practice are currently available or potentially not too far away. Specifically, we explored the contribution of atrial fibrosis, epicardial adipose tissue, autonomic nervous system, hyper-coagulability, and focal drivers to adverse atrial remodelling and AF persistence. We also highlighted the potential practical means of monitoring and targeting these factors to achieve better outcomes in patients suffering from this debilitating illness. Emerging data also support a new paradigm for targeting AF substrate with aggressive risk factor management. Finally, multi-disciplinary integrated care approach has shown great promise in improving cardiovascular outcomes of patients with AF along with potential cost savings.
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| 3. |
- Shukla, Vivekanand, 1988-, et al.
(författare)
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Electronic and Transport Properties of Bilayer Phosphorene Nanojunction : Effect of Paired Substitution Doping
- 2021
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Ingår i: ACS APPLIED ELECTRONIC MATERIALS. - : AMER CHEMICAL SOC. - 2637-6113. ; 3:2, s. 733-742
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Tidskriftsartikel (refereegranskat)abstract
- Electron transport in bilayer phosphorene is studied using the first-principles and nonequilibrium Green's function formalism. We have explored the interlayer properties of a vertically stacked bilayer structure with paired substitutional doping. The electron transport properties are calculated in bilayer phosphorene and compared with substitutional doping, which shows the tunable anisotropic nature of doped phosphorene in the I-V characteristics. Further, to understand the role played by dopants, the quantum transport properties of monolayer-bilayer monolayer (ML-BL-ML) nanojunction are studied with and without dopants. The interlayer direction-dependent current characteristics are discussed in different setups. This suggests that the dopants play a crucial role in the interlayer current and further provided rectifying behavior in the zigzag direction. Fano resonance is also observed as an effect that arises from the hydrogen-terminated edges interacting with the second layer. Our study demonstrates significant tuning of the electronic transport properties of the bilayer phosphorene implying its potential application in electronic devices.
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