Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations

The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining the excess free energy of the solute. We introduce external fields centered on the solute to modulate the short-range repulsive interaction between the solute and solvent. This regularizes the binding energy distribution and makes it easy to calculate the free energy of the solute with the field. Together with the work done to apply the field in the presence and absence of the solute, we calculate the excess chemical potential of the solute. We present the formal development of this idea and apply it to study liquid water

Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles molecular dynamics simulations using plane wave pseudopotential electronic structure methods that are stable and energy conserving also under incomplete and approximate self-consistency convergence. An implementation of the method within the planewave basis set is presented and the accuracy and efficiency is demonstrated both for semi-conductor and metallic materials.Comment: 6 pages, 3 figure

Trilepton Final State from Neutralino-Chargino Production in mSUGRA

The direct production of neutralino-chargino chi^0_2 chi^pm_1 pairs in the mSUGRA scenario with decays into pure trilepton final states has a significant cross section for low neutralino masses. The trilepton signature was studied with the full and fast CMS detector simulations. The 5 sigma signal can be observed in the dilepton invariant mass distribution at the integrated luminosity of L_int>30 fb^-1 for m_1/2 <180 GeV

Factors influencing young people’s news consumption in Switzerland during normative transitions : a mixed methods study

Impact Summary Prior State of Knowledge: Young Swiss people consume news via their smartphones, which are offered to them through news portals, various apps, or via social media feeds, on which they usually come across news by chance and consume it casually in their free time. Novel Contributions: Structural factors of media environments (i.e., access, regulation, and news consumption routines) play a major role in young people’s news consumption. These structural factors can be influenced by parents, teachers, and peers. Practical Implications: For schools in particular, the paradigm that emerges from these findings is to reduce barriers to accessing news content and to rethink certain regulations, and to make recommendations and establish routines that encourage young people to consume news.Several media studies have investigated the news consumption of young people and discussed where they get information and what motivates them to consume news. Little is known about the structural factors that influence young people’s news consumption behavior. The aim of this paper is to fill this research gap by focusing on structural factors that play a major role in young people’s news consumption. In a mixed-methods study, we investigated Swiss youth media behavior in news consumption from 2019 to 2020 in Switzerland. The results show that news consumption of people aged 12–20 is determined by three structural factors at home and outside: 1. access to media and internet; 2. regulation by parents and teachers, and 3. routines at home or school. These three factors shape the individual media environment and are related to young people’s news consumption behavior. Changes in news consumption behavior were evident in school transitions where young people not only change teachers and get a new peer group but are often involved in a change of location. These changes can be normative transitions which have an influence on the structural factors of the individual media environment and thus influence the news consumption behavior of young people

“It’s a matter of age” : four dimensions of youths’ news consumption

News media in Switzerland are confronted with the challenge of not reaching young people, as youth-specific news platforms and formats are not used by the target group. Our study aims to determine how and where young people can be reached with news. It uses a mixed methods approach to analyze the expectations of young people towards news content and formats and to determine their news consumption patterns. The results show that young people’s news consumption is characterized by four dimensions: 1. duration and times of consumption, 2. news consumption habits and behavior, 3. restrictions, 4. media literacy. The significance of these dimensions varies between three age groups determined through the study. The news consumption of the 12-to-14 year-olds is strongly restricted by parents and school. This group consumes news mainly through media available at home. In the group of 15- to-17 year-olds, parental influence and restrictions decrease, while peer influence increases. This age group spends a lot of time on social media platforms where young people stumble upon news rather accidentally. Between 18 and 20 years of age, news consumption stabilizes, and individual patterns emerge. This age group accesses news via selected apps and social media channels. Young people in Switzerland prefer visual formats like pictures, videos, and memes. When scrolling through social media platforms, they come across news content which arouses their interest in certain information and leads them to search for it on media websites. Swiss Youth wants to be informed about relevant news or topics that are “in vogue”

(2R,3S)-2-Ammonio-3-hydr­oxy-3-(4-nitro­phen­yl)propanoic acid chloride monohydrate

The title compound, C9H11N2O5 +·Cl−·H2O, was synthesized from (1S,2S)-2-amino-1-(4-nitro­phen­yl)propane-1,3-diol in four steps. As demonstrated by this work, no racemization occurs during this synthetic procedure. The crystal structure displays many inter­molecular hydrogen bonds between the acidic cation, chloride anions and the water mol­ecules, forming a three-dimensional network. An intra­molecular bond between the ammonium group and a hydroxyl O atom is also present