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Kinetic data for the radicals H⋅ and ⋅OH in aqueous solution,and the corresponding radical anions, ⋅O− and eaq−, have been critically pulse radiolysis, flash photolysis and other methods. Rate constants for ove...

Capillarity. The Nature and Thermodynamics of Liquid Interfaces. Surface Films on Liquid Substrates. Electrical Aspects of Surface Chemistry. Long--Range Forces. Surfaces of Solids. Surfaces of Solids: Microscopy and Spe...

We report a method to form multifunctional polymer coatings through simple dip-coating of objects in an aqueous solution of dopamine. Inspired by the composition of adhesive proteins in mussels, we used dopamine self-pol...

Materias / palabras clave: Chemistry; Reagent; Ammonium molybdate; Antimony; Molybdate; Ascorbic acid; Phosphate; Molybdenum blue; Nuclear chemistry; Phosphorus; Ammonium; Inorganic chemistry

Laboratory investigations show that rates of adsorption of persistent organic compounds on granular carbon are quite low. Intraparticle diffusion of solute appears to control the rate of uptake, thus the rate is partiall...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...

Materias / palabras clave: Biology; Simple (philosophy); DNA; Salting out; Computational biology; Genetics; Biological system; Molecular biology; Philosophy; Aqueous solution; Epistemology; Chemistry

Materias / palabras clave: Graphene; Materials science; Graphite; Nanotechnology; Aqueous solution; Carbon fibers; Dispersion (optics); Nanostructure; Composite number; Composite material; Organic chemistry; Chemistry

Materias / palabras clave: Sorption; Kinetics; Kinetic energy; Aqueous solution; Chemistry; Thermodynamics; Environmental chemistry; Physical chemistry; Adsorption; Physics; Quantum mechanics

Materias / palabras clave: Heavy metals; Environmental science; Metal ions in aqueous solution; Environmental chemistry; Waste management; Environmental engineering; Metal; Engineering; Chemistry; Metallurgy; Materials science

CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...

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...

Each cell of a battery stores electrical energy as chemical energy in two electrodes, a reductant (anode) and an oxidant (cathode), separated by an electrolyte that transfers the ionic component of the chemical reaction ...

Phaser is a program for phasing macromolecular crystal structures by both molecular replacement and experimental phasing methods. The novel phasing algorithms implemented in Phaser have been developed using maximum likel...

SIR 97 is the integration of two programs, SIR 92 and CAOS , the first devoted to the solution of crystal structures by direct methods, the second to refinement via least-squares–Fourier procedures. Several new feature...

The reliability of the various Somogyi-Shaffer-Hartmann (1, 2) copper reagents for glucose determination in biological material has been established. Adaptation of these reagents to calorimetric use may be accomplished b...

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...

Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC,...

A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy. In contra...

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...

Multilayer films of organic compounds on solid surfaces have been studied for more than 60 years because they allow fabrication of multicomposite molecular assemblies of tailored architecture. However, both the Langmuir-...

Intact ribonucleic acid (RNA) has been prepared from tissues rich in ribonuclease such as the rat pancreas by efficient homogenization in a 4 M solution of the potent protein denaturant guanidinium thiocyanate plus 0.1 M...

The theory of the kinetics of phase change is developed with the experimentally supported assumptions that the new phase is nucleated by germ nuclei which already exist in the old phase, and whose number can be altered b...

Metal halides perovskites, such as hybrid organic-inorganic CH3NH3PbI3, are newcomer optoelectronic materials that have attracted enormous attention as solution-deposited absorbing layers in solar cells with power conver...