Adaptive propagation of quantum few-body systems with time-dependent Hamiltonians

In this study, a variety of methods are tested and compared for the numerical solution of the Schr\"odinger equation for few-body systems with explicitely time-dependent Hamiltonians, with the aim to find the optimal one. The configuration interaction method, generally applied to find stationary eigenstates accurately and without approximations to the wavefunction's structure, may also be used for the time-evolution, which results in a large linear system of ordinary differential equations. The large basis sizes typically present when the configuration interaction method is used calls for efficient methods for the time evolution. Apart from efficiency, adaptivity (in the time domain) is the other main focus in this study, such that the time step is adjusted automatically given some requested accuracy. A method is suggested here, based on an exponential integrator approach, combined with different ways to implement the adaptivity, which was found to be faster than a broad variety of other methods that were also considered.Comment: 16 pages, 1 figure (4 panels

A Homologous Series of Cobalt, Rhodium, and Iridium Metalloradicals

We herein present a series of d7 trimethylphosphine complexes of group 9 metals that are chelated by the tripodal tetradentate tris(phosphino)silyl ligand [SiP^(iPr)_3]H ([SiP^(iPr)_3] = (2_(-i)Pr_2PC_6H_4)_3Si^–). Both electron paramagnetic resonance (EPR) simulations and density functional theory (DFT) calculations indicate largely metalloradical character. These complexes provide a rare opportunity to compare the properties between the low-valent metalloradicals of the second- and third-row transition metals with the corresponding first-row analogues

A terminal molybdenum carbide prepared by methylidyne deprotonation

The carbide anion [CMo{N(R)Ar}_3]– [R = C(CD_3)_2CH_3, Ar = C_6H_3Me_2-3,5], is obtained by deprotonation of the corresponding methylidyne compound, [HCMo{N(R)Ar}_3], and is characterized by X-ray diffraction as its {K(benzo-15-crown-5)_2}+ salt, thereby providing precedent for the carbon atom as a terminal substituent in transition-metal chemistry

Ligand design for site-selective installation of Pd and Pt centers to generate homo- and heteropolymetallic motifs

The modular synthesis of a series of nitrogen-rich polydentate ligands that feature a common pincer-type framework is reported. These ligands allow for site-selective installation of palladium and platinum to give rise to bi- and trimetallic complexes that have d^(8)–d^(8) interactions

Dinitrogen Complexes of Sulfur-Ligated Iron

We report a unique class of dinitrogen complexes of iron featuring sulfur donors in the ancillary ligand. The ligands utilized are related to the recently studied tris(phosphino)silyl ligands (2-R_2PC_6H_4)_3Si (R = Ph, iPr) but have one or two phosphine arms replaced with thioether donors. Depending on the number of phosphine arms replaced, both mononuclear and dinuclear iron complexes with dinitrogen are accessible. These complexes contribute to a desirable class of model complexes that possess both dinitrogen and sulfur ligands in the immediate iron coordination sphere

On Morals, Markets, and Climate Change: Exploring Pope Francis’ Challenge

The relation between Culture and Business has caught researchers’ attention long ago; itis not hard to find studies relating to these topics. According to Hofstede et al. (2010, p.18), Hampden-Turner and Trompenaars (2012, p. 8), and Erez and Gati (2004, p. 5),culture can be defined in many levels, for example, organizational culture, and national culture. The field of Business also contains several disciplines, for example, International Business Management, Project Management, and Project Governance. However, not somany studies can be found studying the relation between National Culture and Project Governance; therefore, this study is focused on this relation.This study is designed following a qualitative approach in order to clarify the relation between National Culture and Project Governance Principles. Case studies are used targeting the IT industry of three countries, Spain, Sweden, and Taiwan. These cases also contain the classical theory of cultural dimensions from Hofstede. Hofstede’s dimensionsare Power Distance (PDI), Individualism vs. Collectivism (IDV), Uncertainty Avoidance(UAI), Masculinity vs. Femininity (MAS), Long-term Orientation (LTO), and Indulgencevs. Restraint (IDU). They are applied in this study for distinguishing the differences between countries. This study is also based on the definition of Project GovernancePrinciples from Garland (2009), Klakegg (2008), and Müller et al. (2013). ProjectGovernance Principles are split into two categories as well, hard/ structural principles andsoft/ behaviour principles.In order to clarify the link between National Culture and Project Governance Principles,this thesis’ authors interviewed 19 people, including 10 project managers and 9 experts.All of them have a long experience dealing with Project Management in the three selected countries. Their answers are based on the knowledge and experience of Project Management and Project Governance, as well as their opinions about their own national culture. After analysing the interviews, the authors consider that differences between these three countries in Project Governance and Project Governance Principles do exist. On the other hand, there are also some similar parts, for example, the influence ofcustomers’ orientation and preference. Moreover, respondents, Project Managers and Experts, all mentioned it is also necessary to be aware of the globalized environment, inother words, there is no influence of a single national culture in one country anymore.However, they all admit the importance of their own national culture as well. All these findings from this study encourage further and deeper study in the future

Rapid Water Reduction to H_2 Catalyzed by a Cobalt Bis(iminopyridine) Complex

A cobalt bis(iminopyridine) complex is a highly active electrocatalyst for water reduction, with an estimated apparent second order rate constant k_(app) ≤ 10^7 M^(–1)s^(–1) over a range of buffer/salt concentrations. Scan rate dependence data are consistent with freely diffusing electroactive species over pH 4–9 at room temperature for each of two catalytic reduction events, one of which is believed to be ligand based. Faradaic H_2 yields up to 87 ± 10% measured in constant potential electrolyses (−1.4 V vs SCE) confirm high reactivity and high fidelity in a catalyst supported by the noninnocent bis(iminopyridine) ligand. A mechanism involving initial reduction of Co^(2+) and subsequent protonation is proposed