TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted

Program FFlexCom — High frequency flexible bendable electronics for wireless communication systems

Today, electronics are implemented on rigid substrates. However, many objects in daily-life are not rigid — they are bendable, stretchable and even foldable. Examples are paper, tapes, our body, our skin and textiles. Until today there is a big gap between electronics and bendable daily-life items. Concerning this matter, the DFG Priority Program FFlexCom aims at paving the way for a novel research area: Wireless communication systems fully integrated on an ultra-thin, bendable and flexible piece of plastic or paper. The Program encompasses 13 projects led by 25 professors. By flexibility we refer to mechanical flexibility, which can come in flavors of bendability, foldability and, stretchability. In the last years the speed of flexible devices has massively been improved. However, to enable functional flexible systems and operation frequencies up to the sub-GHz range, the speed of flexible devices must still be increased by several orders of magnitude requiring novel system and circuit architectures, component concepts, technologies and materials

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted

Ultrafast sequencing of oligodeoxyribonucleotides by FAB-mass spectrometry.

A fully instrumental method is described for the bidirectional sequencing of oligodeoxyribonucleotides. The method makes use of the negative ion fragmentation patterns of fast atom bombardment mass spectrometry. It is less time consuming than any other sequencing procedure known to date. Since one sequencing run takes as little as one hour, this new method is anticipated to cut down considerably the time required for the controlled synthesis of oligodeoxyribonucleotides of (currently) up to ten nucleotide units in length

Two π-Electrons Make the Difference : From BODIPY to BODIIM Switchable Fluorescent Dyes

(aza-)BODIPY dyes (boron-dipyrromethene dyes) are well established fluorophores due to their excellent quantum yields, stability and diversity, which led to promising applications including imaging techniques, sensors, organic (opto)electronic materials or biomedical applications. We herein present a novel approach to modify the 12 π-electron core of the dipyrromethene scaffold. The replacement of two carbon atoms in the β-position of a BODIPY dye by two nitrogen atoms afforded a 14 π-electron system, which was termed BODIIM (boron-diimidazolylmethene) in systematic analogy to the BODIPY dyes. Remarkably the BODIIM dye was obtained with a BH2-rigidifying entity, which is currently elusive and sought after for the BODIPY dye class. DFT-calculations confirm the (12 + 2) π-electron relationship between BODIPY and BODIIM and reveal a strong shape correlation between LUMO in the BODIPY and the HOMO of the BODIIM. The modification of the π-system leads to a dramatic shift of the fluorescent emission. Nucleophilic reactivity was found at the meso-carbon atom in the formation of stable borane adducts with a significant shift of the fluorescent emission, and this behavior contrasts the reactivity of conventional BODIPY systems. In addition, the reverse decomplexation of the borane adducts was demonstrated in reactions with a representative N-heterocyclic carbene to retain the strongly fluorescent BODIIM compound, which suggests applications as fully reversible fluorescent switch.publishe