Search academic resources

There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to use...

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...

Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for tr...

To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development invol...

We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assist...

BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...

The caret package, short for classification and regression training, contains numerous tools for developing predictive models using the rich set of models available in R. The package focuses on simplifying model training...

BACKGROUND: A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de fa...

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...

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...

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...

CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...

A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly param...

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 ...

Previous article Next article Fractional Brownian Motions, Fractional Noises and ApplicationsBenoit B. Mandelbrot and John W. Van NessBenoit B. Mandelbrot and John W. Van Nesshttps://doi.org/10.1137/1010093PDFBibTexSecti...