منابع مشابه
Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles
We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotoluene. Very good agreement with experimental data is found when using density functional theory that includes Tkatchenko-Scheffler pair-wise dispersion interactions. Furthermore, we show that for these polymorphs the theoretical results are only weakly affected by ma...
متن کاملCounterfactual Causality from First Principles?
In this position paper we discuss three main shortcomings of existing approaches to counterfactual causality from the computer science perspective, and sketch lines of work to try and overcome these issues: (1) causality definitions should be driven by a set of precisely specified requirements rather than specific examples; (2) causality frameworks should support system dynamics; (3) causality ...
متن کاملPolicy analysis from first principles.
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...
متن کاملExciton multiplication from first principles.
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...
متن کاملPropagating torsion from first principles
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...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2019
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c9cp03208h