A5003223705- Synthesis and characterization of novel inorganic/organometallic compounds
- Advanced Chemical Physics Studies
- Crystallization and Solubility Studies
- Organometallic Complex Synthesis and Catalysis
- X-ray Diffraction in Crystallography
- Spectroscopy and Quantum Chemical Studies
- Catalysis and Oxidation Reactions
- Ionic liquids properties and applications
- Ferrocene Chemistry and Applications
- Ammonia Synthesis and Nitrogen Reduction
- Asymmetric Hydrogenation and Catalysis
- Boron and Carbon Nanomaterials Research
- Molecular Junctions and Nanostructures
- Molecular spectroscopy and chirality
- Supramolecular Chemistry and Complexes
- Lipid Membrane Structure and Behavior
- Surface Chemistry and Catalysis
- Machine Learning in Materials Science
- Various Chemistry Research Topics
- Metalloenzymes and iron-sulfur proteins
- Inorganic Chemistry and Materials
- Inorganic Fluorides and Related Compounds
- Force Microscopy Techniques and Applications
- Surface and Thin Film Phenomena
- Solid-state spectroscopy and crystallography
Dassault Systèmes (Germany)
2020-2021
Klinikum Leverkusen
2019
Swiss Federal Institute of Aquatic Science and Technology
2008
University of Regensburg
2008
Bayer (Germany)
2008
Karlsruhe Institute of Technology
1998-2008
University of Michigan
2004
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, solutions. The suite optimized widely available, inexpensive, resource-efficient hardware such as multi-core workstations small computer clusters. specializes in electronic structure methods with outstanding accuracy-cost ratio, density functional theory including local hybrids...
Abstract We herein present the graphical user interface (GUI) TmoleX for quantum chemical program package TURBOMOLE. allows users to execute complete workflow of a investigation from initial building structure visualization results in friendly front end. The purpose is make TURBOMOLE easy use and provide high degree flexibility. Hence, it should be valuable tool most beginners experts. developed Java runs on Linux, Windows, Mac platforms. It can used run calculations local desktops as well...
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with latest generation semi-classical London dispersion correction. The resulting approximation r2SCAN-D4 has speed generalized gradient approximations while approaching accuracy hybrid functionals for general chemical applications. demonstrate its numerical robustness in real-life settings benchmark...
A new approach for the modeling of molecules in micellar systems and especially biomembranes, COSMOmic, is presented, its performance validated on example partitioning between water biological membranes. Starting from quantum chemical calculations surfactant, solvent, solute molecules, being based COSMO-RS method fluid-phase thermodynamic properties, COSMOmic essentially free additional adjustable parameters. The inclusion an elastic energy correction into model did not turn out to yield any...
The partition coefficient of chemicals from water to phospholipid membrane, K(lipw), is central importance for various fields. For neutral organic molecules, log K(lipw) correlates with the bulk solvent-water coefficients such as octanol-water coefficient. However, this not case charged compounds, which a mechanistic modeling approach highly necessary. In work, we extend model COSMOmic, adapts COSMO-RS theory anisotropic phases and has been shown reliably predict use ionic compounds. To make...
Density functional theory (DFT) calculations have been performed on the nitrogenase cofactor, FeMoco. Issues that addressed concern nature of M−M interactions and identity origin central light atom, revealed in a recent crystallographic study FeMo protein (Einsle, O.; et al. Science 2002, 297, 871). Introduction Se place S atoms cofactor energy minimization results an optimized structure very similar to native enzyme. The nearly identical, short, lengths Fe−Fe distances analogues are...
We present a new and entirely mechanistic COSMOperm method to predict passive membrane permeabilities for neutral compounds, as well anions cations. The approach is based on compound-specific free energy profiles within of interest from COSMO-RS (conductor-like screening model realistic solvation) calculations. These are combined with layer-specific diffusion coefficients, example, in the water phase, polar head groups, alkyl tails biochemical phospholipid bilayers. utilizes first-principle...
We present a cluster-based approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in framework density functional theory, parameters needed describe are extracted from finite clusters. A similar procedure, restricted nearest-neighbor interactions electrodes, has been presented by Damle et al (2002 Chem. Phys. 281 171). Here, we show how systematically improve description electrodes extracting bulk sufficiently large...
During the past 20 years, efficient combination of quantum chemical calculations with statistical thermodynamics by COSMO-RS method has become an important alternative to force-field based simulations for accurate prediction free energies molecules in liquid systems. While it was originally restricted homogeneous liquids, later been extended energy inhomogeneous systems such as micelles, biomembranes, or interfaces, but these were on external input about structure system. Here we report...
An intermediate on the pathway from AlI species to aluminum metal: This is one way view [Al14{N(SiMe3)2}6I6]2− cluster (structure shown) formed reaction of an aluminum(I) iodide solution with LiN(SiMe3)2. With help density functional calculations it was confirmed that observed metalloid structure more favorable for Al14 than a polyhedral follows Wade's rules.
Forming a phosphorus envelope: The first structurally characterized cyclooligophosphanide ion [cyclo-(P5 tBu4 )]- to be obtained by targeted synthesis reacts with [NiCl2 (PEt3 )2 ] loss of tBu group give (η2 -3,4,5-tri-tert-butylcyclopentaphosphene)bis(triethylphosphane)nickel(0) (1). previously unknown cyclopentaphosphene ring in 1 has an envelope conformation solution and the solid state, groups adopt all-trans configuration.
Als ein Intermediat auf dem Weg von AlI-Spezies zum Aluminiummetall kann der bei Umsetzung AlI-Iodid-Lösung mit LiN(SiMe3)2 entstehende [Al14{N(SiMe3)2}6I6]2−-Cluster (Struktur siehe Bild) angesehen werden. Mit Hilfe Dichtefunktionaltheorie-Rechnungen wird bestätigt, dass die beobachtete metalloide Struktur für den Al14-Cluster günstiger ist als eine polyedrische Wade-Bindungsverhältnissen.
Abstract Some aspects of the current state Quantum Chemistry are presented, along with a selection results for large molecules using modest resources. Following brief exposition fundamental approximations ab initio calculations, SCF, DFT and MP2 methods calculating molecular wavefunctions energies introduced. The Resolution Identity (RI) approach is described view to treatment (100 atoms more). Scaling behavior various computational compared; here, aluminium clusters represent demanding...
Abstract Reaction of the mono‐deprotonated derivative [{Cp(CO) 2 Mo} (μ‐PH )(μ‐H)] ( 1 ) leads to novel complex (μ‐H){μ 3 ‐P(H)Au(PPh )}] ). In contrast reaction analogous Cr Cr} 1a under identical conditions a planar Au P cluster [{CpCr(CO) } 6 (P )] Both complexes were completely structurally and spectroscopically characterised. Density functional calculations have shown that is characterised by P−Cr−Au multicentre Cr‐P multiple bonding. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451...
Pure liquid niobium chloride and solid NbCl5-alkali solutions were for the first time studied by 93Nb NMR. Chemical shift (δ) line width (Δν1/2) measurements made using a laboratory probe head experiments at elevated temperatures up to 650 °C. In case of NbCl5-(LiCl/KCl)eut, where salt mixture was not opaque, also Raman spectra could be recorded. For pure NbCl5 monomer–dimer equilibrium investigated. temperature range 200 °C ca. 500 from dependence both δ Δν1/2 constant standard entropy...
Hartree--Fock theory is one of the most ancient methods computational chemistry, but up to present day quantum chemical calculations on level or with hybrid density functional can be excessively time consuming. We compare three currently available techniques reduce demands such in terms timing and accuracy.
We report the rigorous extension of COSMO-RS to a self-consistent prediction structure and free energies molecules in self-organizing inhomogeneous systems. This extends application range many new areas, as micellar critical micelle concentrations, finite loading effects micelles biomembranes, liquid interfaces, micro-emulsions, more similar problems, which often are huge practical importance.
Abstract We present thermocalc , a Perl module to perform the automated calculation of atomization energies and heats formation for lists molecules. The methods used are based on density functional theory second‐order perturbation ensure that data sets medium sized large molecules can be run at reasonable throughput rates. quantum chemical calculations performed using program package TURBOMOLE in three‐step protocol. In first step, pre‐optimization structure zero‐point energy performed. As...
Das erste gezielt herstellbare, strukturell charakterisierte Cyclooligophosphanid-Anion [cyclo-(P5tBu4)]− reagiert mit [NiCl2(PEt3)2] unter Verlust einer tBu-Gruppe zu (η2-3,4,5-Tri-tert-butylcyclopentaphosphen)bis(triethylphosphan)nickel(0) 1. Der bislang unbekannte Cyclopentaphosphen-Ring in 1 liegt sowohl im Festkörper als auch Lösung Envelope-Konformation vor, und die tBu-Gruppen sind all-trans-konfiguriert.
We report the rigorous extension of COSMO-RS to a self-consistent prediction structure and free energies molecules in self-organizing inhomogeneous systems. This extends application range many new areas, as micellar critical micelle concentrations, finite loading effects micelles biomembranes, liquid interfaces, micro-emulsions, more similar problems, which often are huge practical importance.