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Computational modeling of protein-protein interactions (PPIs) is a high priority because it is essential for understanding nearly all cellular functions and for addressing the limitations of time-consuming experimental m...

Sarfaraz K Niazi Department of Pharmaceutical Sciences, University of Illinois, Chicago, IL, 60612, USACorrespondence: Sarfaraz K Niazi, Email sniazi3@uic.eduAbstract: Quantum technologies—quantum computing, quantum se...

We present a computational study inspired by the story of dysiherbol A, a natural product whose putative structure was found incorrect through synthesis by a completely fortuitous event. While the carbon connectivity and...

A computationally engineered impedimetric naltrexone (NLT) biosensor based on immobilization of bovine serum albumin (BSA) onto fullerene-C60/glassy carbon electrode (FLR/GCE) has been developed using initial character...

Abstract This study examines the influence of divisor selection on the efficacy of advanced analytical spectrophotometric methods that integrate artificial intelligence (AI), green-chemistry principles, and white-analyti...

In this article, we review strong light-matter coupling at the interface of materials science, quantum chemistry, and quantum photonics. The control of light and heat at thermodynamic limits enables exciting new opportun...

The global transition to sustainable energy systems requires breakthroughs in electrochemical storage technologies that are not only safe but also resource efficient. Solid-state batteries (SSBs), which use superionic so...

Tip-enhanced Raman spectroscopy (TERS) has recently been developed to push the spatial resolution down to single-chemical-bond scale. The morphology of the scanning tip, especially the atomistic protrusion at the tip ape...

Abstract Objective Atomoxetine is widely used in the treatment of attention deficit hyperactivity disorder (ADHD), offering reduced risks of adverse motor effects and chemical dependence. However, its pharmacokinetic p...

La integración entre biotecnología y nanotecnología conforma la bionanotecnología que es una disciplina que permite potenciar la utilización de biomoléculas con materiales abióticos de diseño a escala nanométric...

The threat of antimicrobial resistance is looming worldwide, highlighting the pressing need for innovative approaches to identify new antimicrobial agents. This paper reviews current strategies in which researchers are l...

Context. Astronomical environments are governed by a complex interplay of physical processes, including gravitational dynamics, radiative transfer, stellar evolution, chemistry, and hydrodynamics. These processes span a ...

Formulation of the problem. In scientific research in sociology, education, physics, chemistry and other sciences, methods of correlation analysis are used. Correlation coefficients are used to determine the existence of...

This contribution deals with the structure and reactivity of bound nitrosyl in transition-metal centers (group 8: Fe, Ru, Os). The focus is set on pseudooctahedral nitrosyl-complexes with coordination number 5 and 6, con...

La presente tesis comprende la simulación computacional de la dinámica fotoinducida en nanoanillos de carbono y modificaciones de ellos. La simulación de los procesos de fotoexcitación, relajación y redistribución ...

El universo de estructuras químicas teóricas sintéticamente accesibles se calcula actualmente en 10100 compuestos. La Química Medicinal y la Industria Farmacéutica internacional en particular, ante la necesidad de a...

We present HAlator, a fully automated quantum chemistry (QM) workflow for computing C–H hydricities and explore its potential in predicting the regioselectivity of electron-rich C–H functionalisation reactions. The w...

Abstract A Schiff base ligand L 1 was synthesized via the condensation reaction between from 2-hydroxy-1-naphthaldehyde and 4-methoxyaniline. This Schiff base was employed for the preparation of metal complexes of type [...

Controlling chemical and material properties through strong light–matter coupling in optical cavities has gained considerable attention over the past decade. However, the underlying mechanisms remain insufficiently und...

Nanostructured plasmonic surfaces allow for precise tailoring of electromagnetic modes within sub-diffraction mode volumes, boosting light–matter interactions. This study explores vibrational strong coupling (VSC) betw...

Abstract Quantum-mechanical simulations provide the most fundamental description of matter, yet their computational cost commonly limits applications to systems containing at most thousands of atoms. Here, we present an ...

Abstract The research article reports a simple strategy through Vilsmeier Haack formylation for the synthesis of ethyl 1-formyl-1,2,3,6-tetrahydro-4-methyl-2-oxo/thioxo-6-phenylpyrimidine-5-carboxylates. The most facile ...

Rhodamine 6G (R6G) was adsorbed on cellulose microparticles and fluorescence quantum yields and decays were measured as a function of dye loading. Though no spectroscopic evidence of dye aggregation was found, a noticeab...