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Materias / palabras clave: Materials science; Computer science; Chemistry

The chemistry of graphene oxide is discussed in this critical review. Particular emphasis is directed toward the synthesis of graphene oxide, as well as its structure. Graphene oxide as a substrate for a variety of chemi...

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

The program Mercury , developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called the Materials Module...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRoom-Temperature Ionic Liquids. Solvents for Synthesis and CatalysisThomas WeltonView Author Information Department of Chemistry, Imperial College of Science Technology and Med...

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTRoom-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2Jason P. Hallett and Tom Welton*View Author Information Department of Chemistry, Imperial College London, ...

This paper describes various components of the macromolecular crystallographic refinement program REFMAC5, which is distributed as part of the CCP4 suite. REFMAC5 utilizes different likelihood functions depending on the ...

ADVERTISEMENT RETURN TO ISSUEPREVarticleNEXTA new family of mesoporous molecular sieves prepared with liquid crystal templatesJ. S. Beck, J. C. Vartuli, W. J. Roth, M. E. Leonowicz, C. T. Kresge, K. D. Schmitt, C. T. W. ...

Materias / palabras clave: Valence (chemistry); Crystal structure; Materials science; Crystallography; Database; Chemical physics; Chemistry; Computer science; Organic chemistry

It is shown that the free energy of a volume V of an isotropic system of nonuniform composition or density is given by : NV∫V [f0(c)+κ(▿c)2]dV, where NV is the number of molecules per unit volume, ▿c the compositi...

Materias / palabras clave: Patch clamp; Current (fluid); Membrane; Resolution (logic); Current clamp; Materials science; Biophysics; Chemistry; Computer science; Biology; Electrophysiology; Neuroscience

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients elimi...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTHE ADSORPTION OF GASES ON PLANE SURFACES OF GLASS, MICA AND PLATINUM.Irving LangmuirCite this: J. Am. Chem. Soc. 1918, 40, 9, 1361–1403Publication Date (Print):September 1, ...

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTVisible Light Photoredox Catalysis with Transition Metal Complexes: Applications in Organic SynthesisChristopher K. Prier, Danica A. Rankic, and David W. C. MacMillan*View Autho...

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...

Materias / palabras clave: Electrochemistry; Computer science; Chemistry; Electrode; Physical chemistry

Abstract The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which ...

Abstract Array programming provides a powerful, compact and expressive syntax for accessing, manipulating and operating on data in vectors, matrices and higher-dimensional arrays. NumPy is the primary array programming l...

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 Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be th...

Materias / palabras clave: mathematics, chemistry, physics, computer sciences, materials sciences, environmental sciences; Science: Science (General)

Materias / palabras clave: artificial intelligence, machine learning and deep learning, materials discovery and design, drug discovery and design, energy science, computational chemistry; Science: Chemistry; Science: Mathematics: Instruments and m...

Materias / palabras clave: engineering, physics, chemistry, mathematics, computer science, materials science; Technology: Engineering (General). Civil engineering (General); Science: Chemistry