Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods
TL;DR: 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.
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TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Abstract: Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. [S0031-9007(96)01479-2] PACS numbers: 71.15.Mb, 71.45.Gm Kohn-Sham density functional theory [1,2] is widely used for self-consistent-field electronic structure calculations of the ground-state properties of atoms, molecules, and solids. In this theory, only the exchange-correlation energy EXC › EX 1 EC as a functional of the electron spin densities n"srd and n#srd must be approximated. The most popular functionals have a form appropriate for slowly varying densities: the local spin density (LSD) approximation Z d 3 rn e unif
146,533 citations
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Abstract: Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact‐exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange‐correlation functional containing local‐spin‐density, gradient, and exact‐exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first‐ and second‐row systems. This functional performs significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
87,732 citations
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Abstract: A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is restated as a formula involving the density and local kinetic-energy density. On insertion of gradient expansions for the local kinetic-energy density, density-functional formulas for the correlation energy and correlation potential are then obtained. Through numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, it is demonstrated that these formulas, like the original Colle-Salvetti formulas, give correlation energies within a few percent.
84,646 citations
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
46,130 citations
Book•
01 Jan 1991TL;DR: The author examines the role of entropy, inequality, and randomness in the design of codes and the construction of codes in the rapidly changing environment.
Abstract: Preface to the Second Edition. Preface to the First Edition. Acknowledgments for the Second Edition. Acknowledgments for the First Edition. 1. Introduction and Preview. 1.1 Preview of the Book. 2. Entropy, Relative Entropy, and Mutual Information. 2.1 Entropy. 2.2 Joint Entropy and Conditional Entropy. 2.3 Relative Entropy and Mutual Information. 2.4 Relationship Between Entropy and Mutual Information. 2.5 Chain Rules for Entropy, Relative Entropy, and Mutual Information. 2.6 Jensen's Inequality and Its Consequences. 2.7 Log Sum Inequality and Its Applications. 2.8 Data-Processing Inequality. 2.9 Sufficient Statistics. 2.10 Fano's Inequality. Summary. Problems. Historical Notes. 3. Asymptotic Equipartition Property. 3.1 Asymptotic Equipartition Property Theorem. 3.2 Consequences of the AEP: Data Compression. 3.3 High-Probability Sets and the Typical Set. Summary. Problems. Historical Notes. 4. Entropy Rates of a Stochastic Process. 4.1 Markov Chains. 4.2 Entropy Rate. 4.3 Example: Entropy Rate of a Random Walk on a Weighted Graph. 4.4 Second Law of Thermodynamics. 4.5 Functions of Markov Chains. Summary. Problems. Historical Notes. 5. Data Compression. 5.1 Examples of Codes. 5.2 Kraft Inequality. 5.3 Optimal Codes. 5.4 Bounds on the Optimal Code Length. 5.5 Kraft Inequality for Uniquely Decodable Codes. 5.6 Huffman Codes. 5.7 Some Comments on Huffman Codes. 5.8 Optimality of Huffman Codes. 5.9 Shannon-Fano-Elias Coding. 5.10 Competitive Optimality of the Shannon Code. 5.11 Generation of Discrete Distributions from Fair Coins. Summary. Problems. Historical Notes. 6. Gambling and Data Compression. 6.1 The Horse Race. 6.2 Gambling and Side Information. 6.3 Dependent Horse Races and Entropy Rate. 6.4 The Entropy of English. 6.5 Data Compression and Gambling. 6.6 Gambling Estimate of the Entropy of English. Summary. Problems. Historical Notes. 7. Channel Capacity. 7.1 Examples of Channel Capacity. 7.2 Symmetric Channels. 7.3 Properties of Channel Capacity. 7.4 Preview of the Channel Coding Theorem. 7.5 Definitions. 7.6 Jointly Typical Sequences. 7.7 Channel Coding Theorem. 7.8 Zero-Error Codes. 7.9 Fano's Inequality and the Converse to the Coding Theorem. 7.10 Equality in the Converse to the Channel Coding Theorem. 7.11 Hamming Codes. 7.12 Feedback Capacity. 7.13 Source-Channel Separation Theorem. Summary. Problems. Historical Notes. 8. Differential Entropy. 8.1 Definitions. 8.2 AEP for Continuous Random Variables. 8.3 Relation of Differential Entropy to Discrete Entropy. 8.4 Joint and Conditional Differential Entropy. 8.5 Relative Entropy and Mutual Information. 8.6 Properties of Differential Entropy, Relative Entropy, and Mutual Information. Summary. Problems. Historical Notes. 9. Gaussian Channel. 9.1 Gaussian Channel: Definitions. 9.2 Converse to the Coding Theorem for Gaussian Channels. 9.3 Bandlimited Channels. 9.4 Parallel Gaussian Channels. 9.5 Channels with Colored Gaussian Noise. 9.6 Gaussian Channels with Feedback. Summary. Problems. Historical Notes. 10. Rate Distortion Theory. 10.1 Quantization. 10.2 Definitions. 10.3 Calculation of the Rate Distortion Function. 10.4 Converse to the Rate Distortion Theorem. 10.5 Achievability of the Rate Distortion Function. 10.6 Strongly Typical Sequences and Rate Distortion. 10.7 Characterization of the Rate Distortion Function. 10.8 Computation of Channel Capacity and the Rate Distortion Function. Summary. Problems. Historical Notes. 11. Information Theory and Statistics. 11.1 Method of Types. 11.2 Law of Large Numbers. 11.3 Universal Source Coding. 11.4 Large Deviation Theory. 11.5 Examples of Sanov's Theorem. 11.6 Conditional Limit Theorem. 11.7 Hypothesis Testing. 11.8 Chernoff-Stein Lemma. 11.9 Chernoff Information. 11.10 Fisher Information and the Cram-er-Rao Inequality. Summary. Problems. Historical Notes. 12. Maximum Entropy. 12.1 Maximum Entropy Distributions. 12.2 Examples. 12.3 Anomalous Maximum Entropy Problem. 12.4 Spectrum Estimation. 12.5 Entropy Rates of a Gaussian Process. 12.6 Burg's Maximum Entropy Theorem. Summary. Problems. Historical Notes. 13. Universal Source Coding. 13.1 Universal Codes and Channel Capacity. 13.2 Universal Coding for Binary Sequences. 13.3 Arithmetic Coding. 13.4 Lempel-Ziv Coding. 13.5 Optimality of Lempel-Ziv Algorithms. Compression. Summary. Problems. Historical Notes. 14. Kolmogorov Complexity. 14.1 Models of Computation. 14.2 Kolmogorov Complexity: Definitions and Examples. 14.3 Kolmogorov Complexity and Entropy. 14.4 Kolmogorov Complexity of Integers. 14.5 Algorithmically Random and Incompressible Sequences. 14.6 Universal Probability. 14.7 Kolmogorov complexity. 14.9 Universal Gambling. 14.10 Occam's Razor. 14.11 Kolmogorov Complexity and Universal Probability. 14.12 Kolmogorov Sufficient Statistic. 14.13 Minimum Description Length Principle. Summary. Problems. Historical Notes. 15. Network Information Theory. 15.1 Gaussian Multiple-User Channels. 15.2 Jointly Typical Sequences. 15.3 Multiple-Access Channel. 15.4 Encoding of Correlated Sources. 15.5 Duality Between Slepian-Wolf Encoding and Multiple-Access Channels. 15.6 Broadcast Channel. 15.7 Relay Channel. 15.8 Source Coding with Side Information. 15.9 Rate Distortion with Side Information. 15.10 General Multiterminal Networks. Summary. Problems. Historical Notes. 16. Information Theory and Portfolio Theory. 16.1 The Stock Market: Some Definitions. 16.2 Kuhn-Tucker Characterization of the Log-Optimal Portfolio. 16.3 Asymptotic Optimality of the Log-Optimal Portfolio. 16.4 Side Information and the Growth Rate. 16.5 Investment in Stationary Markets. 16.6 Competitive Optimality of the Log-Optimal Portfolio. 16.7 Universal Portfolios. 16.8 Shannon-McMillan-Breiman Theorem (General AEP). Summary. Problems. Historical Notes. 17. Inequalities in Information Theory. 17.1 Basic Inequalities of Information Theory. 17.2 Differential Entropy. 17.3 Bounds on Entropy and Relative Entropy. 17.4 Inequalities for Types. 17.5 Combinatorial Bounds on Entropy. 17.6 Entropy Rates of Subsets. 17.7 Entropy and Fisher Information. 17.8 Entropy Power Inequality and Brunn-Minkowski Inequality. 17.9 Inequalities for Determinants. 17.10 Inequalities for Ratios of Determinants. Summary. Problems. Historical Notes. Bibliography. List of Symbols. Index.
45,034 citations