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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...

Since the first edition of this highly successful book the field saw many great developments both in experimental and theoretical studies of electrical properties of non-crystalline solids. It became necessary to rewrite...

Abstract A method for measuring the surface energy of solids and for resolving the surface energy into contributions from dispersion and dipole‐hydrogen bonding forces has been developed. It is based on the measurement...

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...

There is a deep and useful connection between statistical mechanics (the behavior of systems with many degrees of freedom in thermal equilibrium at a finite temperature) and multivariate or combinatorial optimization (fi...

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...

Abstract Gas adsorption is an important tool for the characterisation of porous solids and fine powders. Major advances in recent years have made it necessary to update the 1985 IUPAC manual on Reporting Physisorption Da...

A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this formulation the MD cell shape a...

Molecular structure does not easily identify the intricate noncovalent interactions that govern many areas of biology and chemistry, including design of new materials and drugs. We develop an approach to detect noncovale...

The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approxi...

Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. This article reviews the current status of this subject, including both recent ad...

The Nature of Viscoelastic Behavior. Illustrations of Viscoelastic Behavior of Polymeric Systems. Exact Interrelations among the Viscoelastic Functions. Approximate Interrelations among the Linear Viscoelastic Functions....