نتایج جستجو برای: first principles

تعداد نتایج: 1544801  

Journal: :Proceedings of the National Academy of Sciences of the United States of America 2002
Scott Moss

The argument of this paper is predicated on the view that social science should start with observation and the specification of a problem to be solved. On that basis, the appropriate properties and conditions of application of relevant tools of analysis should be defined. Evidence is adduced from data for sales volumes and values of a disparate range of goods to show that frequency distribution...

Journal: :Proceedings of the National Academy of Sciences of the United States of America 2009
Jayanth R Banavar Marek Cieplak Trinh Xuan Hoang Amos Maritan

Learning from nature's amazing molecular machines, globular proteins, we present a framework for the predictive design of nanomachines. We show that the crucial ingredients for a chain molecule to behave as a machine are its inherent anisotropy and the coupling between the local Frenet coordinate reference frames of nearby monomers. We demonstrate that, even in the absence of heterogeneity, pro...

2006
J. M. A. Figueiredo

Present quantumMonte Carlo codes use statistical techniques adapted to find the amplitude of a quantum system or the associated eigenvalues. Thus, they do not use a true physical random source. It is demonstrated that, in fact, quantum probability admits a description based on a specific class of random process at least for the single particle case. Then a first principle Monte Carlo code that ...

Journal: :Accounts of chemical research 2013
Heather M Jaeger Kim Hyeon-Deuk Oleg V Prezhdo

Third-generation photovolatics require demanding cost and power conversion efficiency standards, which may be achieved through efficient exciton multiplication. Therefore, generating more than one electron-hole pair from the absorption of a single photon has vast ramifications on solar power conversion technology. Unlike their bulk counterparts, irradiated semiconductor quantum dots exhibit eff...

1996
Alberto Saa

A propagating torsion model is derived from the requirement of compatibility between minimal action principle and minimal coupling procedure in Riemann-Cartan spacetimes. In the proposed model, the trace of the torsion tensor is derived from a scalar potential that determines the volume element of the spacetime. The equations of the model are write down for the vacuum and for various types of m...

2009
Axel Groß

Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In this work, we inspect the impact of nonadiabatic spin transitions on the dynamics of this system from first principles. For this purpose the motion on two distinct potential-energy surfaces associated to different spin...

Journal: :Philosophical transactions of the Royal Society of London. Series B, Biological sciences 2014
Bernard Crespi Kevin Foster Francisco Úbeda

We introduce the field of Hamiltonian medicine, which centres on the roles of genetic relatedness in human health and disease. Hamiltonian medicine represents the application of basic social-evolution theory, for interactions involving kinship, to core issues in medicine such as pathogens, cancer, optimal growth and mental illness. It encompasses three domains, which involve conflict and cooper...

Journal: :Physical review letters 2010
Wei Ku Tom Berlijn Chi-Cheng Lee

A general method is presented to unfold band structures of first-principles supercell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for ...

Journal: :Scientific reports 2016
Pablo Turjanski R Gonzalo Parra Rocío Espada Verónica Becher Diego U Ferreiro

Some natural proteins display recurrent structural patterns. Despite being highly similar at the tertiary structure level, repeating patterns within a single repeat protein can be extremely variable at the sequence level. We use a mathematical definition of a repetition and investigate the occurrences of these in sequences of different protein families. We found that long stretches of perfect r...

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