Computational Quantum Physics and Chemistry of Nanomaterials
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Strong light-matter coupling in quantum chemistry and quantum photonics
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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...
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Open AccessNemesis: A multi-scale, multi-physics algorithm for astrophysics
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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 ...
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Open AccessQuantum Computing and Quantum Technologies in Drug Discovery and Therapeutics: Evidence, Benchmarking, and Translational Integration
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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...
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Open AccessSOFTWARE IMPLEMENTATION OF ALGORITHMS FOR CALCULATING PEARSON, SPEARMAN AND KENDALL CORRELATIONS IN C#: ПРОГРАМНА РЕАЛІЗАЦІЯ НА МОВІ C# АЛГОРИТМІВ ОБЧИСЛЕННЯ КОРЕЛЯЦІЇ ПІРСОНА, СПІРМЕНА І КЕНДАЛЛА
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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...
LCC TENDOlNwZWNpYWwgYXNwZWN0cyBvZiBlZHVjYXRpb24~Idioma English
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Material complementarioAtomoxetine: toxicological aspects of a new treatment for attention deficit hyperactivity disorder in Brazil
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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...
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Open AccessBionanotecnología en Santiago del Estero
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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...
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Open AccessSwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
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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...
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InstitucionalAvogadro: an advanced semantic chemical editor, visualization, and analysis platform
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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...
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Material complementarioFractional Brownian Motions, Fractional Noises and Applications
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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...
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Material complementarioComputational Sciences and Engineering
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Subjects / keywords: partial differential equations, monte carlo and quasi-monte carlo simulation, soft computing, computational chemistry and physic, energy conversion and transfer in systems, optimization of civil structures and structural...
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Open AccessExperimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Subjects / keywords: Solubility; Drug discovery; Chemistry; Thermodynamics; Permeability (electromagnetism); Hildebrand solubility parameter; Permeation; Work (physics); Computational chemistry; Organic chemistry; Physics; Membrane
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Página del recursoA consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingre...
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Material complementarioEscaping free-energy minima
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We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few...
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Página del recursoChemistry
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Subjects / keywords: supramolecular and nanoscale chemistry, computational and modeling chemistry, crystallography and physical methods, molecular chemistry, medicinal and bioinorganic chemistry, catalysis and organometallic chemistry; Scien...
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Material complementarioACS Physical Chemistry Au
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Subjects / keywords: physical chemistry, chemical physics, theoretical chemistry, computational chemistry, materials science; Science: Chemistry: Physical and theoretical chemistry
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Open AccessPhyschem
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Subjects / keywords: theoretical and computational chemistry, experimental and computational spectroscopy, physical organic chemistry, mathematical physics and chemistry, kinetics and thermodynamics, application of lasers to physical chemist...
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Open AccessChemistry with ADF
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Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb pot...
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Página del recursoThe M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, whereas the M06-2X functional is a high-nonlocal...
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Página del recursoExperimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Subjects / keywords: Solubility; Drug discovery; Thermodynamics; Chemistry; Permeability (electromagnetism); Computational chemistry; Physics; Organic chemistry; Membrane; Biochemistry
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Página del recursoAll-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
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New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...
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Material complementarioCOSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
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Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple explicit expressions for the screening energy an...
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Página del recursoResults obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
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Subjects / keywords: Correlation; Energy (signal processing); Energy density; Mathematical physics; Physics; Computational chemistry; Statistical physics; Thermodynamics; Chemistry; Theoretical physics; Quantum mechanics; Mathematics
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Página del recursoDensity Functionals with Broad Applicability in Chemistry
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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...
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