A5015169371- Advanced Chemical Physics Studies
- Molecular Spectroscopy and Structure
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Crystallography and molecular interactions
- Theoretical and Computational Physics
- Molecular spectroscopy and chirality
- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Diamond and Carbon-based Materials Research
- Material Dynamics and Properties
- Metal and Thin Film Mechanics
- Inorganic and Organometallic Chemistry
- Spectroscopy and Laser Applications
- Chemical Thermodynamics and Molecular Structure
- Chemical Synthesis and Analysis
- Mass Spectrometry Techniques and Applications
- Enzyme Structure and Function
- Advanced Physical and Chemical Molecular Interactions
- Inorganic Fluorides and Related Compounds
- Analytical Chemistry and Chromatography
- DNA and Nucleic Acid Chemistry
- Advanced Surface Polishing Techniques
- Advanced Thermodynamics and Statistical Mechanics
- Rheology and Fluid Dynamics Studies
Fraunhofer Institute for Surface Engineering and Thin Films
2003-2024
GP Batteries (China)
2020
Robert Bosch (Germany)
2020
Laboratoire de Chimie Moléculaire et Thioorganique
2020
Lithium Power (United States)
2020
University of Arkansas at Fayetteville
1999-2017
Fraunhofer Society
2006-2016
University of Duisburg-Essen
1999-2010
University of Stuttgart
2003
Michigan State University
2002
First Page
A molecular dynamics model for clays and the oxide minerals is desirable studying kinetics thermodynamics of adsorption processes. To this end, a valence force field aluminous, dioctahedral clay was developed. Novel aspects development include bending potential octahedral O−Al−O angles, which uses quartic polynomial to create double-well with minima at both 90° 180°. Also, atomic point charges were derived from comparisons ab initio electrostatic potentials X-ray diffraction-based...
Organic and microbial contaminants of emerging concern (CECs), even though not yet regulated, are great in reclaimed water reuse projects. Due to the large number CECs their different characteristics, it is useful include only a limited them monitoring programs. The selection most representative still current open question. This study presents new methodology for this scope, particular evaluation performance polishing treatment assessment risk environment irrigated crops. As organic CECs,...
The current study aimed to investigate major knowledge gaps regarding the application of anodic oxidation (AO) process with boron-doped diamond (BDD) anodes for remediation water matrices contaminated per- and polyfluoroalkyl substances (PFAS). This included: (i) degradation ultrashort-chain (C1-C3) long-chain (C9-C13) PFAS in addition short- medium-chain (C4-C8) PFAS, (ii) multi-solute systems different content (0.2 µg L-1 versus 2.0 L-1) diversity (24 C1-C13 8 C1-C8) single-solute systems,...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTInvestigations concerning the apparent contradiction between microwave structure and ab initio calculations of glycineHarrell L. Sellers Lothar SchaferCite this: J. Am. Chem. Soc. 1978, 100, 24, 7728–7729Publication Date (Print):November 1, 1978Publication History Published online1 May 2002Published inissue 1 November 1978https://pubs.acs.org/doi/10.1021/ja00492a048https://doi.org/10.1021/ja00492a048research-articleACS PublicationsRequest reuse...
The molecular structures of four conformations N-acetyl–N′-methyl glycyl amide were refined by geometrically unconstrained ab initio gradient relaxation on the 4–21G level. most stable form I contains a seven-membered ring closed hydrogen bonding. A second local minimum II is less than 1 kcal/mol above and represents fully extended with five-membered bonded ring. two other minima refined, III IV, are open forms which 4–5 I. geometries make it possible to estimate significance geometries, in...
The quantitative determination of atomic hydrogen concentrations cH in the vicinity hot filaments is performed with two-photon laser-induced fluorescence. measurements yield concentration profiles up to 28 mm from filament surface a spatial resolution about 0.5 mm. nonequilibrium nature dissociation on results saturation cH(r) for gas pressures above 10 mbar. Atomic immediate are significantly lower than expected thermodynamical calculations and depend diameter. Addition methane decrease by...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTInvestigation of intramolecular interactions in n-alkanes. Cooperative energy increments associated with GG and GTG' [G = gauche, T trans] sequencesSeiji Tsuzuki, Lothar Schafer, Hitoshi Goto, Eluvathingal D. Jemmis, Haruo Hosoya, Khamis Siam, Kazutoshi Tanabe, Eiji OsawaCite this: J. Am. Chem. Soc. 1991, 113, 12, 4665–4671Publication Date (Print):June 1, 1991Publication History Published online1 May 2002Published inissue 1 June...
With respect to the investigation of low pressure filament-assisted chemical vapor deposition processes for diamond formation, absolute concentrations atomic hydrogen were determined by two-photon laserinduced fluorescence in vicinity a heated filament an environment containing H(2) or mixtures H(2)and CH(4). Radial H concentration profiles obtained different pressures and temperatures, diameters, materials. The influence addition various amounts methane on atom was examined.