the base of this review is to consider the relevant role that animal factors (potential milk yield, body weight, body condition score, state of lactation, parity and fertility) play on milk performance (considering the energy balance and the rumen function across the full lactation curve of animals) and milk quality (milk protein content, milk fat content, milk lactose content, vitamins, minera...

antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. on account of their importance, a theoretical procedure was applied for the study of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. all geometry structures were optimized by m...

Computational modeling at the atomistic and mesoscopic levels has undergone dramatic development in the past 10 years to meet the challenge of adequately accounting for the many-body nature of intermolecular interactions. At the heart of this challenge is the ability to identify the strengths and specific limitations of pairwise-additive interactions, to improve classical models to explicitly a...

The connection between the K-quantum number and product correlations in the barrierless unimolecular dissociation of symmetric-top molecules is explored to establish a qualitative diagnostic for the treatment of the K-rotor dynamics in unimolecular reaction theory. We find that fragment scalar and vector correlations can provide guidance in this matter, and the photodissociation dynamics of the...

Renewable energy will potentially make an important contribution towards the dual aims of meeting carbon emission reduction targets and future energy demand. However, some technologies have considerable potential to impact on the biodiversity of the environments in which they are placed. In this study, an assessment was undertaken of the realistic deployment potential of a range of renewable en...

Conical intersections play a critical role in the nonadiabatic relaxation of excited electronic states. However, there are an infinite number of these intersections and it is difficult to predict which are actually relevant. Furthermore, traditional descriptors such as intrinsic reaction coordinates and steepest descent paths often fail to adequately characterize excited state reactions due to ...

Ab initio CIS/6-311++G(d,p) calculations of geometry and vibrational frequencies have been carried out in the A state of tropolone. The grids of potential energy surfaces along the coordinates of high frequency tunneling vibration and the low-frequency coupled vibration have been calculated. Two-dimensional model potentials, formed from symmetric mode coupling potential and squeezed double well...

Calculations of sub-μhartree accuracy employing explicitly correlated Gaussian lobe functions produce comprehensive data on the energy E(ω), its components, and the one-electron properties of the two lowest-energy states of the three-electron harmonium atom. The energy computations at 19 values of the confinement strength ω ranging from 0.001 to 1000.0, used in conjunction with a recently propo...

In local effective potential energy theories such as the Hohenberg-Kohn-Sham density functional theory (HKS-DFT) and quantal density functional theory (Q-DFT), electronic systems in their ground or excited states are mapped to model systems of noninteracting fermions with equivalent density. From these models, the equivalent total energy and ionization potential are also obtained. This paper co...