Transferability of atomic energies from alchemical decomposition.

We study alchemical atomic energy partitioning as a method to estimate atomization energies from atomic contributions, which are defined in physically rigorous and general ways through the use of the uniform electron gas as a joint reference. We analyze quantitatively the relation between atomic energies and their local environment using a dataset of 1325 organic molecules. The atomic energies are transferable across various molecules, enabling the prediction of atomization energies with a mean absolute error of 23 kcal/mol, comparable to simple statistical estimates but potentially more robust given their grounding in the physics-based decomposition scheme.

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design.

Optimizing a target function over the space of organic molecules is an important problem appearing in many fields of applied science but also a very difficult one due to the vast number of possible molecular systems. We propose an evolutionary Monte Carlo algorithm for solving such problems which is capable of straightforwardly tuning both exploration and exploitation characteristics of an optimization procedure while retaining favorable properties of genetic algorithms. The method, dubbed MOSAiCS (etropolis ptimization by ampling daptively n hemical pace), is tested on problems related to optimizing components of battery electrolytes, namely, minimizing solvation energy in water or maximizing dipole moment while enforcing a lower bound on the HOMO-LUMO gap; optimization was carried out over sets of molecular graphs inspired by QM9 and Electrolyte Genome Project (EGP) data sets.

The central role of density functional theory in the AI age.

Density functional theory (DFT) plays a pivotal role in chemical and materials science because of its relatively high predictive power, applicability, versatility, and computational efficiency. We review recent progress in machine learning (ML) model developments, which have relied heavily on DFT for synthetic data generation and for the design of model architectures. The general relevance of these developments is placed in a broader context for chemical and materials sciences.

Effects of task interruptions caused by notifications from communication applications on strain and performance.

Objectives: To examine the effect of automatic communication notifications on performance and strain. Because of the benefits of communication, we expected this effect to be moderated by fear of missing out (FoMO) and social norms of responsiveness, expressed in the experience of telepressure.

Methods: A field experiment (N = 247) was conducted in which participants in the experimental group disabled their notification during 1 day (N = 124).

More complex than you think: Taxonomic and temporal patterns of plant-pollinator networks of caraway (Carum carvi L.).

Caraway (Carum carvi L.) is a crop species that is gaining in importance in Europe, especially as a condiment and medicinal plant. Here, we present the plant-pollinator network of caraway in a central European agricultural landscape, focusing on two diverse potential pollinator taxa, Diptera: Brachycera (= true flies) and Hymenoptera (sawflies, bees, and wasps).

Quantum Alchemy Based Bonding Trends and Their Link to Hammett's Equation and Pauling's Electronegativity Model.

We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, [ ≈ - + ( + ) ]. The functional form of our expression models an alchemical atomic energy decomposition between participating atoms A and B. After calibration, reasonably accurate bond dissociation energy estimates are obtained for hydrogen-saturated diatomics composed of p-block elements coming from the same row 2 ≤ ≤ 4 in the periodic table.

CP12 fine-tunes the Calvin-Benson cycle and carbohydrate metabolism in cyanobacteria.

The regulatory protein CP12 can bind glyceraldehyde 3-phosphate dehydrogenase (GapDH) and phosphoribulokinase (PRK) in oxygenic phototrophs, thereby switching on and off the flux through the Calvin-Benson cycle (CBC) under light and dark conditions, respectively. However, it can be assumed that CP12 is also regulating CBC flux under further conditions associated with redox changes. To prove this hypothesis, the mutant Δ of the model cyanobacterium sp.

Advances and challenges in photosynthetic hydrogen production.

The vision to replace coal with hydrogen goes back to Jules Verne in 1874. However, sustainable hydrogen production remains challenging. The most elegant approach is to utilize photosynthesis for water splitting and to subsequently save solar energy as hydrogen.

Digging Up the Roots: Taxonomic and Phylogenetic Disentanglements in Corticiaceae s.s. (Corticiales, Basidiomycota) and Evolution of Nutritional Modes.

Corticiaceae is one of the traditional families of the Agaricomycetes and served for a long time as a convenient placement for basidiomycetes with a resupinate, corticioid form of fruiting body. Molecular studies have helped to assign many corticioid fungi to diverse families and orders; however, Corticiaceae still lacks a phylogenetic characterization and modern circumscription. Here, we provide the first comprehensive phylogenetic and taxonomic revision of the family Corticiaceae based on extensive type studies and sequences of nLSU, ITS, IGS, nSSU, and mtSSU regions.

Damage tolerant design of additively manufactured metallic components subjected to cyclic loading: State of the art and challenges.

Undoubtedly, a better understanding and the further development of approaches for damage tolerant component design of AM parts are among the most significant challenges currently facing the use of these new technologies. This article presents a thorough overview of the workshop discussions. It aims to provide a review of the parameters affecting the damage tolerance of parts produced by additive manufacturing (shortly, AM parts) with special emphasis on the process parameters intrinsic to the AM technologies, the resulting defects and the residual stresses.

Regulation of Cardiac PKA Signaling by cAMP and Oxidants.

Pathologies, such as cancer, inflammatory and cardiac diseases are commonly associated with long-term increased production and release of reactive oxygen species referred to as oxidative stress. Thereby, protein oxidation conveys protein dysfunction and contributes to disease progression. Importantly, trials to scavenge oxidants by systemic antioxidant therapy failed.

Dirhodium Coordination Polymers for Asymmetric Cyclopropanation of Diazooxindoles with Olefins: Synthesis and Spectroscopic Analysis.

A facile approach is reported for the preparation of dirhodium coordination polymers [Rh (L1) ] (Rh -L1) and [Rh (L2) ] (Rh -L2; L1=N,N'-(pyromellitoyl)-bis-L-phenylalanine diacid anion, L2=bis-N,N'-(L-phenylalanyl) naphthalene-1,4,5,8-tetracarboxylate diimide) from chiral dicarboxylic acids by ligand exchange. Multiple techniques including FTIR, XPS, and H→ C CP MAS NMR spectroscopy reveal the formation of the coordination polymers. F MAS NMR was utilized to investigate the remaining TFA groups in the obtained coordination polymers, and demonstrated near-quantitative ligand exchange.

Efficient Building Blocks for Solid-Phase Peptide Synthesis of Spin Labeled Peptides for Electron Paramagnetic Resonance and Dynamic Nuclear Polarization Applications.

Specific spin labeling allows the site-selective investigation of biomolecules by EPR and DNP enhanced NMR spectroscopy. A novel spin labeling strategy for commercially available Fmoc-amino acids is developed. In this approach, the PROXYL spin label is covalently attached to the hydroxyl side chain of three amino acids hydroxyproline (Hyp), serine (Ser) and tyrosine (Tyr) by a simple three-step synthesis route.

Assessing the influence of crystallographic orientation, stress and local deformation on magnetic domains using electron backscatter diffraction and forescatter electron imaging.

The magnetic properties of non-oriented electrical steel (NOES) used in an electrical engine play an important role in the transformation process from electric to mechanic energy. In this process the NOES is subjected to cyclic loading and strong tensile forces. Until now the dependence of the magnetic properties with respect to a through stress changing microstructure is not fully understood.

Solvent-Adaptive Behavior of Oligospirobifluorenes at the Surface of Quartz Crystal Microbalances- A Conformational Process.

Invited for this month's cover are the groups of Siegfried R. Waldvogel at the Johannes Gutenberg University Mainz and of Josef Salbeck at the University Kassel (both Germany). The image shows the swelling of a blowfish to represent the reversible conformational change of an oligospirobifluorene derivative upon solvation.

Solvent-Adaptive Behavior of Oligospirobifluorenes at the Surface of Quartz Crystal Microbalances-A Conformational Process.

Oligospirobifluorenes represent promising building blocks for the generation of microporous sensor materials based on their restricted flexibility. The contact with specific solvents leads to a change of the three-dimensional spirobifluorene structure. The single fluorene moieties unfold to an open structure with an increased volume due to intermolecular interactions with the solvent, detectable by NMR spectroscopy.

Does interpersonal behavior of psychotherapy trainees differ in private and professional relationships?

Aim: The present study aimed to evaluate the effect of trainees' interpersonal behavior on work involvement (WI) and compared their social behavior within professional and private relationships as well as between different psychotherapeutic orientations.

Methods: The interpersonal scales of the Intrex short-form questionnaire and the Work Involvement Scale (WIS) were used to evaluate two samples of German psychotherapy trainees in psychoanalytic, psychodynamic, and cognitive behavioral therapy training. Trainees from Sample 1 (N = 184) were asked to describe their interpersonal behavior in relation to their patients when filling out the Intrex, whereas trainees from Sample 2 (N = 135) were asked to describe the private relationship with a significant other.

Coherent control in a semiconductor optical amplifier operating at room temperature.

Quantum decoherence times in semiconductors are extremely short, particularly at room temperature where the quantum phase is completely erased in a fraction of a picosecond. However, they are still of finite duration during which the quantum phase is well defined and can be tailored. Recently, we demonstrated that quantum coherent phenomena can be easily accessed by examining the phase and amplitude of an optical pulse following propagation along a room temperature semiconductor optical amplifier.

Low-intensity agricultural landscapes in Transylvania support high butterfly diversity: implications for conservation.

European farmland biodiversity is declining due to land use changes towards agricultural intensification or abandonment. Some Eastern European farming systems have sustained traditional forms of use, resulting in high levels of biodiversity. However, global markets and international policies now imply rapid and major changes to these systems.

Why do psychotherapists participate in psychotherapy research and why not? Results of the Attitudes to Psychotherapy Research Questionnaire with a sample of experienced German psychotherapists.

Objective: Psychotherapy research needs to convince psychotherapists to contribute their time and effort to participate. The present paper describes the development and first results of the Attitudes to Psychotherapy Research Questionnaire (APRQ).

Method: The APRQ and additional qualitative questions about exclusion criteria for participation were filled out by a sample of 365 therapists (psychoanalytic, psychodynamic, and cognitive-behavioral) during an Internet-based research survey.

Rapid eye movement sleep behavioral events: a new marker for neurodegeneration in early Parkinson disease?

Objective: To analyze potential markers in sleep for early recognition of neurodegenerative disease in newly diagnosed, unmedicated patients with Parkinson disease (PD) compared to controls.

Methods: Videopolysomnography (vPSG) was available in 158 newly diagnosed, unmedicated patients with PD and 110 age-, sex-, and education-matched healthy controls (HC). Rapid eye movement (REM) sleep was analyzed for REM without atonia (RWA) and studied by review of time-synchronized video.