Graphene is a rapidly rising star on the horizon of materials science and\ncondensed matter physics. This strictly twodimensional material exhibits\nexceptionally high crystal and electronic quality and, despite its short\nhistory, has already…
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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.

We present an efficient scheme for calculating the KohnSham ground state of metallic systems using pseudopotentials and a planewave basis set. In the first part the application of Pulay’s DIIS method (direct inversion in the iterative subspace) to…

Choosing good problems is essential for being a good scientist. But what is a good problem, and how do you choose one? The subject is not usually discussed explicitly within our profession. Scientists are expected to be smart enough to figure it out…

Generalized gradient approximations ({GGA}'s) for the exchangecorrelation 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…

An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmentedplanewave (LAPW) method in a natural way. The method allows highquality firstprinciples moleculardynamics…

The formal relationship between ultrasoft (US) Vanderbilttype pseudopotentials and Blöchl’s projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of…

A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions…

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…

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, F[n(r)], independent of v(r), such that the expression E≡∫v(r)n(r)dr+F[n(r)]…

We present a detailed description and comparison of algorithms for performing abinitio quantummechanical calculations using pseudopotentials and a planewave basis set. We will discuss: (a) partial occupancies within the framework of the linear…

Titanium dioxide is the most investigated singlecrystalline system in the surface science of metal oxides, and the literature on rutile (110), (100), (001), and anatase surfaces is reviewed. This paper starts with a summary of the wide variety of…

Graphene sheetsoneatomthick twodimensional layers of sp2bonded carbonare predicted to have a range of unusual properties. Their thermal conductivity and mechanical stiffness may rival the remarkable inplane values for graphite…

Thermoelectric materials, which can generate electricity from waste heat or be used as solidstate Peltier coolers, could play an important role in a global sustainable energy solution. Such a development is contingent on identifying materials with…

The mechanical properties of nanocrystalline materials are reviewed, with emphasis on their constitutive response and on the fundamental physical mechanisms. In a brief introduction, the most important synthesis methods are presented. A number of…

We measured the elastic properties and intrinsic breaking strength of freestanding monolayer graphene membranes by nanoindentation in an atomic force microscope. The forcedisplacement behavior is interpreted within a framework of nonlinear elastic…

QUANTUM ESPRESSO is an integrated suite of computer codes for electronicstructure calculations and materials modeling, based on densityfunctional theory, plane waves, and pseudopotentials (normconserving, ultrasoft, and projectoraugmented wave).…

Thermal fluctuation approach is widely used to monitor association kinetics of surfacebound receptorligand interactions. Various protocols such as sliding standard deviation (SD) analysis (SSA) and Pages test analysis (PTA) have been used to…

Predicting the binding mode of flexible polypeptides to proteins is an important task that falls outside the domain of applicability of most small molecule and protein−protein docking tools. Here, we test the small molecule flexible ligand docking…

Researchers must find a sustainable way of providing the power our modern lifestyles demand.
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