Manifold

The interaction of electronic spin and molecular vibrations mediated by spin-orbit coupling governs spin relaxation in molecular qubits. We derive an extended molecular spin Hamiltonian that includes both adiabatic and non-adiabatic spin-dependent interactions, and we implement the computation of its matrix elements using state-of-the-art density functional theory. The new molecular spin Hamiltonian contains a novel spin-vibrational orbit interaction with a non-adiabatic origin, together with the traditional molecular Zeeman and zero-field splitting interactions with an adiabatic origin...

Alkylamines form the backbone of countless nitrogen-containing small molecules possessing desirable biological properties. Despite advances in amine synthesis through transition metal catalysis and photoredox chemistry, multicomponent reactions that leverage inexpensive materials to transform abundant chemical feedstocks into three-dimensional α-substituted alkylamines bearing complex substitution patterns remain scarce. Here, we report the design of a catalyst-free electroreductive manifold that merges amines, carbonyl compounds and carbon-based radical acceptors under ambient conditions without rigorous exclusion of air and moisture...

Making healthy dietary choices is essential for keeping weight within a normal range. Yet many people struggle with dietary self-control despite good intentions. What distinguishes neural processing in those who succeed or fail to implement healthy eating goals? Does this vary by weight status? To examine these questions, we utilized an analytical framework of gradients that characterize systematic spatial patterns of large-scale neural activity, which have the advantage of considering the entire suite of processes subserving self-control and potential regulatory tactics at the whole-brain level...

A global diabatization scheme, based on the "valence-hole" concept, has been previously applied to model webs of avoided crossings that exist in four electronic-state symmetry manifolds of C2 (1 Πg , 3 Πg , 1 Σu + , and 3 Σu + ). Here, this model is extended to the electronically excited states of four more molecules: CN (2 Σ+ ), N2 (3 Πu ), SiC (3 Π), and Si2 (3 Πg ). Many strangenesses in the spectroscopic observations (e.g., energy level structure, predissociation linewidths, and radiative lifetimes) for all four electronic state systems discussed here are accounted for by this unified model...

We present fully coupled, full-dimensional quantum calculations of the inter- and intra-molecular vibrational states of HCl trimer, a paradigmatic hydrogen-bonded molecular trimer. They are performed utilizing the recently developed methodology for the rigorous 12D quantum treatment of the vibrations of the noncovalently bound trimers of flexible diatomic molecules [Felker and Bačić, J. Chem. Phys. 158, 234109 (2023)], which was previously applied to the HF trimer by us. In this work, the many-body 12D potential energy surface (PES) of (HCl)3 [Mancini and Bowman, J...

Diffusion is a mass transport phenomenon caused by chaotic thermal movements of molecules. Studying the transport in specific domain is simplified by using evolutionary differential equations for local concentration of the molecules instead of complete information on molecular paths [1]. Compounds in a fluid mixture tend to smooth out its spatial concentration inhomogeneities by diffusion. Rate of the transport is proportional to the concentration gradient and coefficient of diffusion of the compound in ordinary diffusion...

Spatial transcriptome technologies have enabled the measurement of gene expression while maintaining spatial location information for deciphering the spatial heterogeneity of biological tissues. However, they were heavily limited by the sparse spatial resolution and low data quality. To this end, we develop a spatial location-supervised auto-encoder generator STAGE for generating high-density spatial transcriptomics (ST). STAGE takes advantage of the customized supervised auto-encoder to learn continuous patterns of gene expression in space and generate high-resolution expressions for given spatial coordinates...

High-amplitude co-activation patterns are sparsely present during resting-state fMRI but drive functional connectivity 1-5 . Further, they resemble task activation patterns and are well-studied 3,5-10 . However, little research has characterized the remaining majority of the resting-state signal. In this work, we introduced caricaturing-a method to project resting-state data to a subspace orthogonal to a manifold of co-activation patterns estimated from the task fMRI data. Projecting to this subspace removes linear combinations of these co-activation patterns from the resting-state data to create Caricatured connectomes...

Resistance to antibiotics such as Ciprofloxacin (CIP) is becoming a critical issue and needs to be addressed globally. CIP is widely used because of manifold uses; however, the long-term therapy poses serious health risks including FDA black box warnings such as tendinitis and peripheral neuropathy. Therefore, nanotechnology-based products can be an effective measure to improve therapeutic outcomes by maintaining the dose at the target site while reducing the dose-dependent toxicity. Biodegradable and biocompatible polymers, Chitosan (CS) and Hyaluronic acid (HA) were used in this work due to their diverse biological characteristics...

The COVID-19 pandemic has given rise to a broad range of research from fields alongside and beyond the core concerns of infectiology, epidemiology, and immunology. One significant subset of this work centers on machine learning-based approaches to supporting medical decision-making around COVID-19 diagnosis. To date, various challenges, including IT issues, have meant that, notwithstanding this strand of research on digital diagnosis of COVID-19, the actual use of these methods in medical facilities remains incipient at best, despite their potential to relieve pressure on scarce medical resources, prevent instances of infection, and help manage the difficulties and unpredictabilities surrounding the emergence of new mutations...

Tucker decomposition is widely used for image representation, data reconstruction, and machine learning tasks, but the calculation cost for updating the Tucker core is high. Bilevel form of triple decomposition (TriD) overcomes this issue by decomposing the Tucker core into three low-dimensional third-order factor tensors and plays an important role in the dimension reduction of data representation. TriD, on the other hand, is incapable of precisely encoding similarity relationships for tensor data with a complex manifold structure...

Networks of tryptophan (Trp)─an aromatic amino acid with strong fluorescence response─are ubiquitous in biological systems, forming diverse architectures in transmembrane proteins, cytoskeletal filaments, subneuronal elements, photoreceptor complexes, virion capsids, and other cellular structures. We analyze the cooperative effects induced by ultraviolet (UV) excitation of several biologically relevant Trp mega-networks, thus giving insights into novel mechanisms for cellular signaling and control...

I demonstrate how chiral fermions with an exact gauge symmetry can appear on the d-dimensional boundary of a finite volume (d+1)-dimensional manifold, without any light mirror partners. The condition for the d-dimensional boundary theory to be local is that gauge anomalies cancel and that the volume be large. This can likely be achieved on a lattice and provides a new paradigm for the lattice regularization of chiral gauge theories.

The phenomenon of unpaired Weyl fermions appearing on the sole 2n-dimensional boundary of a (2n+1)-dimensional manifold with massive Dirac fermions was recently analyzed in D. B. Kaplan [preceding Letter, Chiral gauge theory at the boundary between topological phases, Phys. Rev. Lett. 132, 141603 (2024).PRLTAO0031-900710.1103/PhysRevLett.132.141603]. In this Letter, we show that similar unpaired Weyl edge states can be seen on a finite lattice. In particular, we consider the discretized Hamiltonian for a Wilson fermion in (2+1) dimensions with a 1+1 dimensional boundary and continuous time...

An increased intra-abdominal pressure can result in a manifest abdominal compartment syndrome (ACS) with significant organ damage, which is a life-threatening situation associated with a high mortality. Although the etiology is manifold and critically ill patients on the intensive care unit are particularly endangered, the disease is often not diagnosed even though the measurement of bladder pressure is available as a simple and standardized method; however, particularly the early detection of an increased intra-abdominal pressure is decisive in order to prevent the occurrence of a manifest ACS with (multi)organ failure by means of conservative measures...

Photocatalyzed reactions of organic substances in aqueous media are challenging transformations, often because of scarce solubility of substrates and catalyst deactivation. Herein, we report single-chain nanoparticles, SCNPs, capable of efficiently catalyzing four different "in water" organic reactions by employing visible light as the only external energy source. Specifically, we decorated a high-molecular-weight copolymer, poly(OEGMA300 - r -AEMA), with iridium(III) cyclometalated complex pendants at varying content amounts...

BACKGROUND: Metabolic syndrome (MetS) is defined by the presence of central obesity plus ≥two metabolic/cardiovascular risk factors (RF), with inflammation being a major disease-driving mechanism. Structured endurance exercise training (ET) may positively affect these traits, as well as cardiorespiratory fitness (V̇O2 peak). AIMS: We explore individual ET-mediated improvements of MetS-associated RF in relation to improvements in V̇O2 peak and inflammatory profile...

In this article we propose a novel geometric model to study the motion of a physical flag. In our approach, a flag is viewed as an isometric immersion from the square with values in <mml:math xmlns:mml="https://www.w3.org/1998/Math/MathML"><mml:msup><mml:mrow><mml:mi>R</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msup></mml:math> satisfying certain boundary conditions at the flag pole. Under additional regularity constraints we show that the space of all such flags carries the structure of an infinite dimensional manifold and can be viewed as a submanifold of the space of all immersions...

The lack of reliable biomarkers makes predicting the conversion from intermediate to neovascular age-related macular degeneration (iAMD, nAMD) a challenging task. We develop a Deep Learning (DL) model to predict the future risk of conversion of an eye from iAMD to nAMD from its current OCT scan. Although eye clinics generate vast amounts of longitudinal OCT scans to monitor AMD progression, only a small subset can be manually labeled for supervised DL. To address this issue, we propose Morph-SSL, a novel Self-supervised Learning (SSL) method for longitudinal data...

Topology plays a fundamental role in our understanding of many-body physics, from vortices and solitons in classical field theory to phases and excitations in quantum matter. Topological phenomena are intimately connected to the distribution of information content that, differently from ordinary matter, is now governed by nonlocal degrees of freedom. However, a precise characterization of how topological effects govern the complexity of a many-body state, i.e., its partition function, is presently unclear. In this paper, we show how topology and complexity are directly intertwined concepts in the context of classical statistical mechanics...