“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.
}}, author = {{Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{22}}, pages = {{14355--14359}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer}}}, doi = {{10.1039/c4cp05192k}}, volume = {{17}}, year = {{2015}}, } @article{41060, abstract = {{We apply high-energy-resolution fluorescence-detected (HERFD) X-ray absorption near-edge structure (XANES) spectroscopy to study iron carbonyl complexes.
}}, author = {{Atkins, Andrew J. and Bauer, Matthias and Jacob, Christoph R.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{21}}, pages = {{13937--13948}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{High-resolution X-ray absorption spectroscopy of iron carbonyl complexes}}}, doi = {{10.1039/c5cp01045d}}, volume = {{17}}, year = {{2015}}, } @article{25940, abstract = {{Metal–organic frameworks (MOFs) are crystalline microporous materials with tunable chemical and physical properties. By combining various metal clusters with different interconnecting organic linkers, the pore structure, crystallinity, as well as the surface properties can be modified. In the present work, modification of the organic linker molecules is utilized to synthesize CAU-10 type MOFs with variable affinity of the pore surface to water. In principle, this should influence the accessibility of the pores for water vapor and therefore offer a tool to control its sorption properties. For a deeper understanding we studied the water sorption characteristics and compared the results to the conductive and dielectric properties studied by impedance spectroscopy. Spectra in a wide frequency range from 1 mHz to 1 MHz were recorded. Data analysis is performed using the Havriliak–Negami model. The MOFs are also tested as sensitive layers for capacitive humidity sensing by correlating the change in permittivity of the materials with the amount of physisorbed water. Such an MOF-based sensor was tested with respect to environmental monitoring and compared to a commonly used commercial humidity sensor.}}, author = {{Weiss, Alexander and Reimer, Nele and Stock, Norbert and Tiemann, Michael and Wagner, Thorsten}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{21634--21642}}, title = {{{Surface-modified CAU-10 MOF materials as humidity sensors: impedance spectroscopic study on water uptake}}}, doi = {{10.1039/c5cp01988e}}, year = {{2015}}, } @article{13505, abstract = {{First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.
}}, author = {{Aldahhak, Hazem and Matencio, S. and Barrena, E. and Ocal, C. and Schmidt, Wolf Gero and Rauls, E.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{8776--8783}}, title = {{{Structure formation in diindenoperylene thin films on copper(111)}}}, doi = {{10.1039/c4cp05271d}}, volume = {{17}}, year = {{2015}}, } @article{13503, abstract = {{First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.
}}, author = {{Aldahhak, Hazem and Matencio, S. and Barrena, E. and Ocal, C. and Schmidt, Wolf Gero and Rauls, E.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{8776--8783}}, title = {{{Structure formation in diindenoperylene thin films on copper(111)}}}, doi = {{10.1039/c4cp05271d}}, volume = {{17}}, year = {{2015}}, } @article{34311, abstract = {{The chromophore phycocyanobilin changes its spectroscopic behaviour upon solvent change. Our calculations trace this effect back to conformational switching, induced by changes in the hydrogen bonding pattern.
}}, author = {{Watermann, Tobias and Elgabarty, Hossam and Sebastiani, Daniel}}, issn = {{1463-9076}}, journal = {{Phys. Chem. Chem. Phys.}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{13}}, pages = {{6146--6152}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Phycocyanobilin in solution – a solvent triggered molecular switch}}}, doi = {{10.1039/c3cp54307b}}, volume = {{16}}, year = {{2014}}, } @article{41225, abstract = {{This perspective accounts for the benefits of the high resolution hard X-ray spectroscopic methods HERFD-XANES and valence-to-core-XES.
}}, author = {{Bauer, Matthias}}, issn = {{1463-9076}}, journal = {{Phys. Chem. Chem. Phys.}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{27}}, pages = {{13827--13837}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays?}}}, doi = {{10.1039/c4cp00904e}}, volume = {{16}}, year = {{2014}}, } @article{7485, author = {{Wiebeler, Christian and Bader, Christina A. and Meier, Cedrik and Schumacher, Stefan}}, issn = {{1463-9076}}, journal = {{Phys. Chem. Chem. Phys.}}, number = {{28}}, pages = {{14531--14538}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE}}}, doi = {{10.1039/c3cp55490b}}, volume = {{16}}, year = {{2014}}, } @article{34312, author = {{Elgabarty, Hossam and Wolff, Milian and Glaubitz, Adrian and Hinderberger, Dariush and Sebastiani, Daniel}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{38}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy}}}, doi = {{10.1039/c3cp51938d}}, volume = {{15}}, year = {{2013}}, } @article{41235, author = {{Atkins, Andrew J. and Bauer, Matthias and Jacob, Christoph R.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{21}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes}}}, doi = {{10.1039/c3cp50999k}}, volume = {{15}}, year = {{2013}}, } @article{15872, author = {{Montgomery, Neil A. and Hedley, Gordon J. and Ruseckas, Arvydas and Denis, Jean-Christophe and Schumacher, Stefan and Kanibolotsky, Alexander L. and Skabara, Peter J. and Galbraith, Ian and Turnbull, Graham A. and Samuel, Ifor D. W.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, title = {{{Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules}}}, doi = {{10.1039/c2cp24141b}}, year = {{2012}}, } @article{41987, author = {{Hikov, Todor and Schröder, Christian A. and Cravillon, Janosch and Wiebcke, Michael and Huber, Klaus}}, issn = {{1463-9076}}, journal = {{Phys. Chem. Chem. Phys.}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{2}}, pages = {{511--521}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{In situ static and dynamic light scattering and scanning electron microscopy study on the crystallization of the dense zinc imidazolate framework ZIF-zni}}}, doi = {{10.1039/c1cp22855b}}, volume = {{14}}, year = {{2011}}, } @article{41991, author = {{Kunze, Christian and Valtiner, Markus and Michels, Rolf and Huber, Klaus and Grundmeier, Guido}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{28}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Self-localization of polyacrylic acid molecules on polar ZnO(0001)–Zn surfaces}}}, doi = {{10.1039/c1cp20913b}}, volume = {{13}}, year = {{2011}}, } @article{41266, author = {{Bauer, Matthias and Gastl, Christoph}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{21}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{X-Ray absorption in homogeneous catalysis research: the iron-catalyzed Michael addition reaction by XAS, RIXS and multi-dimensional spectroscopy}}}, doi = {{10.1039/b926385c}}, volume = {{12}}, year = {{2010}}, } @article{41264, author = {{Ene, Augusta Bianca and Bauer, Matthias and Archipov, Tanja and Roduner, Emil}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{24}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Adsorption of oxygen on copper in Cu/HZSM5 zeolites}}}, doi = {{10.1039/c000750a}}, volume = {{12}}, year = {{2010}}, } @article{41278, author = {{Akdogan, Yasar and Vogt, Christina and Bauer, Matthias and Bertagnolli, Helmut and Giurgiu, Liviu and Roduner, Emil}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{20}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Platinum species in the pores of NaX, NaY and NaA zeolites studied using EPR, XAS and FTIR spectroscopies}}}, doi = {{10.1039/b718932j}}, volume = {{10}}, year = {{2008}}, } @article{41287, author = {{Bauer, Matthias and Kauf, Thomas and Christoffers, Jens and Bertagnolli, Helmut}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{13}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Investigations into the metal species of the homogeneous iron(iii) catalyzed Michael addition reactions}}}, doi = {{10.1039/b501204j}}, volume = {{7}}, year = {{2005}}, } @article{42040, author = {{Neumann, Bernd and Huber, Klaus and Pollmann, Peter}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{16}}, pages = {{3687--3695}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{A comparative experimental study of the aggregation of Acid Red 266 in aqueous solution by use of 19F-NMR, UV/Vis spectroscopy and static light scattering}}}, doi = {{10.1039/b004172f}}, volume = {{2}}, year = {{2002}}, }