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…
Chemical Physics
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In this review, recent developments in the fabrication and understanding of the electronic properties of graphene nanostructures are discussed. After a brief overview of the structure of graphene and the two-dimensional transport properties, the…
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Organic solar cells have the potential to be low-cost and efficient solar energy converters, with a promising energy balance. They are made from carbon-based semiconductors, which exhibit favourable light absorption and charge generation properties,…
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Insights into conducting research and the writing of scientific papers are given by Prof. Whitesides in this short essay. The manuscript and its guidelines has been circulated within the Whitesides' research group since 1989.
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Graphene is a rapidly rising star on the horizon of materials science and condensed-matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality, and, despite its short history, has already…
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Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: BernalFowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P.…
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A review is presented of recent work on (1) the origin of the concept of enhanced multiple electron-hole pair (i.e. exciton) production in semiconductor quantum dots (QDs), (2) various experiments based on time-resolved fs to ns spectroscopy…
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Β-Carotene (β-Car) was chemically oxidized in a -2e(-) process using 2 mol equiv of NOSbF(6) in a 4:1 ratio (v/v) of dichloromethane:acetonitrile to form the β-carotene dication (β-Car(2+)). Voltammetric monitoring of the chemical oxidation…
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From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to…
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An algorithm, called RATTLE, for integrating the equations of motion in molecular dynamics calculations for molecular models with internal constraints is presented. The algorithm is similar to SHAKE, which is one of the standard methods for…
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In this review, we discuss the physics underlying the operation of single and multiple heterojunction, vacuum-deposited organic solar cells based on small molecular weight thin films. For single heterojunction cells, we find that the need for direct…
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The performance of organic solar cells based on the blend of regioregular poly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) is strongly influenced by blend composition and thermal annealing conditions. X-ray diffraction…
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This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, Fn(r), independent of v(r), such that the expression Ev(r)n(r)dr+Fn(r) has as…
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The photovoltaic performance of polymer bulk heterojunction solar cells is studied systematically. Using a new benzodithiophene polymer (PTB7) and PC71BM (see figure) a power conversion efficiency of 7.4% has been achieved in PTB7/PC71BM-blend film,…
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We study Langevin dynamics describing nonequilibirum steady states. Employing the phenomenological framework of steady-state thermodynamics constructed by Oono and Paniconi Prog. Theor. Phys. Suppl. 130, 29 (1998), we find that the extended form of…
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Photosynthetic complexes are exquisitely tuned to capture solar light efficiently, and then transmit the excitation energy to reaction centres, where long term energy storage is initiated. The energy transfer mechanism is often described by…
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The outstanding electrical, mechanical and chemical properties of graphene make it attractive for applications in flexible electronics. However, efforts to make transparent conducting films from graphene have been hampered by the lack of efficient…
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We extend the work of Kurchan on the Gallavotti-Cohen fluctuation theorem, which yields a symmetry property of the large deviation function, to general Markov processes. These include jump processes describing the evolution of stochastic lattice…
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An expression is derived for the equilibrium free energy difference between two configurations of a system, in terms of an ensemble of finite-time measurements of the work performed in parametrically switching from one configuration to the other.…
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