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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...

A quantum chemical analysis has been carried out of the equilibrium structure and energy parameters of hydrated Li+, Na+, and K+ cations interacting with ionized silica surface by means of density functional theory metho...

Abstract Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-qua...

Subjects / keywords: Ciencia; Física; General

Subjects / keywords: Chemistry; Supramolecular chemistry; Nanotechnology; Nanoparticle; Supramolecular catalysis; Colloidal gold; Catalysis; Supramolecular assembly; Self-assembly; Quantum dot; Organic chemistry; Molecule

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...

Using the methods of quantum chemistry, the energy effects of the interaction of partially oxidized graphene-like planes with each other and the effect on this characteristic of the nature of the functional groups presen...

The purpose of this work was to investigate the interaction of graphene-like nanoclusters with fragments of polymers of the same nature, but of a slightly different structure, for example, polyethylene (PE) and polypropy...

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...

The comparative analysis of atomic structure and morphology of fumed silica nanoparticles prepared under different synthesis conditions are studied using TEM, FTIR, quantum chemistry, and low-temperature nitrogen adsorpt...

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...

The thin films’ surface is not perfect, so its properties and properties of the massive part of the film willdiffer significantly. Since a regularity in the formation of surface irregularities is observed, then the pos...

Abstract Ten novel trichothecene sesquiterpenoids including two new seco-trichothecenes, trichotheciumones A (1) and B (2), a new trichothecene sesquiterpenoid glycoside, trichothecinoside A (3), and seven new trichothec...

Abstract ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, an...

This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012. WIREs Comput Mol Sci 2018, 8:e1327. d...

The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an...

Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up t...

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, i...

We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results ...

Cavity ringdown spectroscopy (CRDS), relying on measuring the decay time of photons inside a high-finesse optical cavity, offers an important analytical tool for chemistry, physics, environmental science, and biology. Th...

The fundamental understanding of molecular quantum electrodynamics via the strong light–matter interactions between a nanophotonic cavity and quantum emitters opens various applications in quantum biology, biophysics, ...