Unraveling the Dynamic Properties of New-Age Energy Materials Chemistry Using Advanced In Situ Transmission Electron Microscopy.

The field of energy storage and conversion materials has witnessed transformative advancements owing to the integration of advanced in situ characterization techniques. Among them, numerous real-time characterization techniques, especially in situ transmission electron microscopy (TEM)/scanning TEM (STEM) have tremendously increased the atomic-level understanding of the minute transition states in energy materials during electrochemical processes. Advanced forms of in situ/operando TEM and STEM microscopic techniques also provide incredible insights into material phenomena at the finest scale and aid to monitor phase transformations and degradation mechanisms in lithium-ion batteries.

Continuous Scatterplot Operators for Bivariate Analysis and Study of Electronic Transitions.

Electronic transitions in molecules due to the absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to determine the nature of electronic transitions, namely which subgroups of the molecule are involved in the transition by donating or accepting electrons, followed by an investigation of the variation in the donor-acceptor behavior for different transitions or conformations of the molecules.

Dual-Responsive Benzo-Hemicyanine-Based Fluorescent Probe for Detection of Cyanide and Hydrogen Sulfide: Real-Time Application in Identification of Food Spoilage.

Colorimetric and fluorescent probes have received a lot of attention for detecting lethal analytes in realistic systems and in living things. Herein, a dual-approachable Benzo-hemicyaninebased red-emitting fluorescent probe PBiSMe, for distinct and instantaneous detection of CN and HS was synthesized. The PBiSMe emitted red fluorescence (570 nm) can switch to turn-off (570 nm) and blue fluorescence (465 nm) in response to CN and HS, respectively.

A GPU Parallel Algorithm for Computing Morse-Smale Complexes.

The Morse-Smale complex is a well studied topological structure that represents the gradient flow behavior between critical points of a scalar function. It supports multi-scale topological analysis and visualization of feature-rich scientific data. Several parallel algorithms have been proposed towards the fast computation of the 3D Morse-Smale complex.

Recent Advancements in the Design and Development of Near Infrared (NIR) Emitting Fluorescent Probes for Sensing and their Bio-Imaging Applications.

Fluorescent bio-imaging will be the future in the medical diagnostic for visualising inner cellular and tissues. Near-infrared (NIR) emitting fluorescent probes serve dynamically for targeted fluorescent imaging of live cells and tissues. NIR imaging is advantageous because of its merits like deep tissue penetration, minimum damage to the tissue, reduced auto fluorescence from the background, and improved resolution in imaging.

"Covalent-Assembly"-Triggered Striking Far-Red to near-Infrared Emitting Fluorescent Probe for Abrupt Detection of Nerve-Agent Mimic (DCP): Real Time Application in Monitoring the Presence of Trace Amounts in Soil and Live Cells.

Detection of chemical warfare agents (CWA) by simple and rapid methods with real-sample applications are quite inevitable in order to ease the threats to living systems caused by uncertain terror attacks and wars. Herein we have developed the first far-red to near infra-red (NIR) probe based on a covalent assembly approach for the detection of trace amounts of nerve agent mimic diethyl chloro phosphate (DCP) in soil and their fluorescent bio imaging in live cells. The probe features abrupt fluorescence turn on sensing of DCP with fluorescence quantum yield Φ = 0.

Specific two-photon fluorescent probe for cysteine detection in vivo.

Cysteine (Cys), an essential amino acid, plays several crucial functions in numerous biological processes. Notably, the detection of Cys is critical to disease diagnosis. Fluorescent probes that can quickly detect Cys will help to study the mechanism of certain diseases.

Comparative Analysis of Merge Trees Using Local Tree Edit Distance.

Comparative analysis of scalar fields is an important problem with various applications including feature-directed visualization and feature tracking in time-varying data. Comparing topological structures that are abstract and succinct representations of the scalar fields lead to faster and meaningful comparison. While there are many distance or similarity measures to compare topological structures in a global context, there are no known measures for comparing topological structures locally.

Ratiometric Probe for Rapid Naked Eye Detection of Toxic Hydrazine: Real Time Application in Strip Test, Spray Test and Soil Analysis.

Striking colorimetric probe (CynH) for abrupt detection of hydrazine under complete aqueous solution was achieved. The water soluble probe was designed with electron "push-pull" strategy by coupling of 4-hydroxy benzaldehyde and 2, 3, 3-trimethylindolinine. The positively charged N-propylated indolinine make the probe completely soluble in water.

Characteristics of COVID-19 Patients Admitted to a Tertiary Care Hospital in Pune, India and Predictors of Requirement for Intensive Care Treatment.

Objectives: 1. To study associations of severity of COVID-19 disease with clinical features and laboratory markers. 2.

Coumarin-based Hg fluorescent probe: Fluorescence turn-on detection for Hg bioimaging in living cells and zebrafish.

The need in developing fluorescent probes for trace metal ion detection in biological samples has been an important issue. Herein, a reaction-based fluorescent probe PIC containing a perimidine moiety was designed and synthesized for Hg detection. The probe can selectively distinguish Hg with 42-fold fluorescent enhancement from the other metal ions at physiological pH.

A far-red to NIR emitting ultra-sensitive probe for the detection of endogenous HOCl in zebrafish and the RAW 264.7 cell line.

Fluorescence imaging is a dynamic tool for monitoring the functions of biomolecules in living systems. Probes with emission in the far-red to near-infrared range have been found to demonstrate great application prospects in bioimaging due to their deep tissue penetration, low background fluorescence, minimum photodamage to the tissue and high sensitivity. The present study aimed to construct a far-red to near-infrared emitting probe (PI) bearing dicyanoisophorone coupled with a phenothiazine moiety.

Edit Distance between Merge Trees.

Topological structures such as the merge tree provide an abstract and succinct representation of scalar fields. They facilitate effective visualization and interactive exploration of feature-rich data. A merge tree captures the topology of sub-level and super-level sets in a scalar field.

An Exploratory Framework for Cyclone Identification and Tracking.

Analyzing depressions plays an important role in meteorology, especially in the study of cyclones. In particular, the study of the temporal evolution of cyclones requires a robust depression tracking framework. To cope with this demand we propose a pipeline for the exploration of cyclones and their temporal evolution.

A triple action chemosensor for Cu by chromogenic, Cr by fluorogenic and CN by relay recognition methods with bio-imaging of HeLa cells.

A triple action chemosensor (R1) bearing a rhodamine and thiophene moiety was synthesized by a simple condensation reaction. The sensing behaviour and selectivity of the synthesized chemosensor toward metal ions were studied by UV-Vis and fluorescence spectroscopy. The chemosensor recognized Cu and Cr ions with significant changes in UV-Vis absorbance and fluorescence intensity.

MS3ALIGN: an efficient molecular surface aligner using the topology of surface curvature.

Background: Aligning similar molecular structures is an important step in the process of bio-molecular structure and function analysis. Molecular surfaces are simple representations of molecular structure that are easily constructed from various forms of molecular data such as 3D atomic coordinates (PDB) and Electron Microscopy (EM) data.

Methods: We present a Multi-Scale Morse-Smale Molecular-Surface Alignment tool, MS3ALIGN, which aligns molecular surfaces based on significant protrusions on the molecular surface.

Multiscale Symmetry Detection in Scalar Fields by Clustering Contours.

The complexity in visualizing volumetric data often limits the scope of direct exploration of scalar fields. Isocontour extraction is a popular method for exploring scalar fields because of its simplicity in presenting features in the data. In this paper, we present a novel representation of contours with the aim of studying the similarity relationship between the contours.

CHEXVIS: a tool for molecular channel extraction and visualization.

Background: Understanding channel structures that lead to active sites or traverse the molecule is important in the study of molecular functions such as ion, ligand, and small molecule transport. Efficient methods for extracting, storing, and analyzing protein channels are required to support such studies. Further, there is a need for an integrated framework that supports computation of the channels, interactive exploration of their structure, and detailed visual analysis of their properties.

An exploration framework to identify and track movement of cloud systems.

We describe a framework to explore and visualize the movement of cloud systems. Using techniques from computational topology and computer vision, our framework allows the user to study this movement at various scales in space and time. Such movements could have large temporal and spatial scales such as the Madden Julian Oscillation (MJO), which has a spatial scale ranging from 1000 km to 10000 km and time of oscillation of around 40 days.

Detecting symmetry in scalar fields using augmented extremum graphs.

Visualizing symmetric patterns in the data often helps the domain scientists make important observations and gain insights about the underlying experiment. Detecting symmetry in scalar fields is a nascent area of research and existing methods that detect symmetry are either not robust in the presence of noise or computationally costly. We propose a data structure called the augmented extremum graph and use it to design a novel symmetry detection method based on robust estimation of distances.

Computing Reeb Graphs as a Union of Contour Trees.

The Reeb graph of a scalar function tracks the evolution of the topology of its level sets. This paper describes a fast algorithm to compute the Reeb graph of a piecewise-linear (PL) function defined over manifolds and non-manifolds. The key idea in the proposed approach is to maximally leverage the efficient contour tree algorithm to compute the Reeb graph.

Parallel computation of 2D Morse-Smale complexes.

The Morse-Smale complex is a useful topological data structure for the analysis and visualization of scalar data. This paper describes an algorithm that processes all mesh elements of the domain in parallel to compute the Morse-Smale complex of large 2D datasets at interactive speeds. We employ a reformulation of the Morse-Smale complex using Forman’s Discrete Morse Theory and achieve scalability by computing the discrete gradient using local accesses only.

Symmetry in scalar field topology.

Study of symmetric or repeating patterns in scalar fields is important in scientific data analysis because it gives deep insights into the properties of the underlying phenomenon. Though geometric symmetry has been well studied within areas like shape processing, identifying symmetry in scalar fields has remained largely unexplored due to the high computational cost of the associated algorithms. We propose a computationally efficient algorithm for detecting symmetric patterns in a scalar field distribution by analysing the topology of level sets of the scalar field.

Link Conditions for Simplifying Meshes with Embedded Structures.

Interactive visualization applications benefit from simplification techniques that generate good-quality coarse meshes from high-resolution meshes that represent the domain. These meshes often contain interesting substructures, called embedded structures, and it is desirable to preserve the topology of the embedded structures during simplification, in addition to preserving the topology of the domain. This paper describes a proof that link conditions, proposed earlier, are sufficient to ensure that edge contractions preserve the topology of the embedded structures and the domain.

Efficient computation of Morse-Smale complexes for three-dimensional scalar functions.

The Morse-Smale complex is an efficient representation of the gradient behavior of a scalar function, and critical points paired by the complex identify topological features and their importance. We present an algorithm that constructs the Morse-Smale complex in a series of sweeps through the data, identifying various components of the complex in a consistent manner. All components of the complex, both geometric and topological, are computed, providing a complete decomposition of the domain.