Journal ArticleDOI
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods
TLDR
In this article, the authors applied factorial design to decide the best conditions to perform quantum calculations to obtain the infrared spectra of 46 seized nonpharmaceutical fentanyls (NPFs) and used multivariate classification to establish the main spectral characteristics of these substances.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-10-01. It has received 2 citations till now.read more
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Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation
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Density Functional Theory of Electronic Structure
TL;DR: In this article, the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which density functional theory has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index are discussed.
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Fourier Transform Infrared Spectrometry
TL;DR: The theory and instrumentation for Fourier transform infrared spectrometry are discussed, and important areas of chemistry include atmospheric monitoring, surface chemistry, and on-line identification of chromatographically separated materials.
Book
Principles of quantum mechanics
TL;DR: R. Shankar has introduced major additions and updated key presentations in this second edition of "Principles of Quantum Mechanics", including an entirely rewritten mathematical introduction, a discussion of Time-reversal invariance, and extensive coverage of a variety of path integrals and their applications.
Book
Molecular Quantum Mechanics
Peter Atkins,Ronald S. Friedman +1 more
TL;DR: In this paper, the Schrodinger equation has been used to describe the properties of the Schröter equation for electronic structure calculations and its application in the field of molecular mechanics.
Book
Analysis of Variance
TL;DR: The authors have improved on their widely used first edition by adding material on how to do ANOVA using statistical packages for microcomputers, linking the use of ANOVA to regression analysis, and enchancing their discussion on using ANOVA for experimentally gathered data.