@article{51221, abstract = {{Charge transfer mechanism in the deprotonation-induced n-type doping of PCBM.}}, author = {{Dong, Chuan-Ding and Bauch, Fabian and Hu, Yuanyuan and Schumacher, Stefan}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{5}}, pages = {{4194--4199}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Charge transfer in superbase n-type doping of PCBM induced by deprotonation}}}, doi = {{10.1039/d3cp05105f}}, volume = {{26}}, year = {{2024}}, } @article{48639, abstract = {{The seven parallel dissociative ionization channels of benzonitrile yield highly stable fragment ions with commensurate abundance, underlining the potential role of the benzonitrile cation as hub species in the interstellar medium.}}, author = {{Kamer, Jerry and Schleier, Domenik and Donker, Merel and Hemberger, Patrick and Bodi, Andras and Bouwman, Jordy}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{42}}, pages = {{29070--29079}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile}}}, doi = {{10.1039/d3cp03977c}}, volume = {{25}}, year = {{2023}}, } @article{44231, abstract = {{A new decomposition mechanism for trimethylborane at high temperatures has been discovered.}}, author = {{Schleier, Domenik and Gerlach, Marius and Schaffner, Dorothee and Mukhopadhyay, Deb Pratim and Hemberger, Patrick and Fischer, Ingo}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{6}}, pages = {{4511--4518}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Threshold photoelectron spectroscopy of trimethylborane and its pyrolysis products}}}, doi = {{10.1039/d2cp04513c}}, volume = {{25}}, year = {{2022}}, } @article{30208, abstract = {{

In this work the solubility of 15 amino acids and 18 peptides in aqueous 2-propanol solutions was successfully modelled using PC-SAFT that used recently determined experimental melting properties as input data.

}}, author = {{Do, Hoang Tam and Franke, Patrick and Volpert, Sophia and Klinksiek, Marcel and Thome, Max and Held, Christoph}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{18}}, pages = {{10852--10863}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Measurement and modelling solubility of amino acids and peptides in aqueous 2-propanol solutions}}}, doi = {{10.1039/d1cp00005e}}, volume = {{23}}, year = {{2021}}, } @article{35326, abstract = {{Thermostable compartmentalized sodium-water sites through intercalated γ-aminopropyl-dimethyl-ethoxy silane in synthetic hectorite.}}, author = {{Keil, Waldemar and Zhao, Kai and Oswald, Arthur and Bremser, Wolfgang and Schmidt, Claudia and Hintze-Bruening, Horst}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{1}}, pages = {{477--487}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Thermostable water reservoirs in the interlayer space of a sodium hectorite clay through the intercalation of γ-aminopropyl(dimethyl)ethoxysilane in toluene}}}, doi = {{10.1039/d1cp03321b}}, volume = {{24}}, year = {{2021}}, } @article{32240, abstract = {{

The effect of traces of ethanol in supercritical carbon dioxide on the mixture's thermodynamic properties is studied by molecular simulations and Taylor dispersion measurements.

}}, author = {{Chatwell, René Spencer and Guevara-Carrion, Gabriela and Gaponenko, Yuri and Shevtsova, Valentina and Vrabec, Jadran}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{4}}, pages = {{3106--3115}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Diffusion of the carbon dioxide–ethanol mixture in the extended critical region}}}, doi = {{10.1039/d0cp04985a}}, volume = {{23}}, year = {{2021}}, } @article{18850, abstract = {{

The impact of the recombination mechanisms in luminescent materials is discussed with regard to luminescence based gas-sensing applications and the use of semiconducting materials, as an alternative to organic–metal complexes, is outlined.

}}, author = {{Poeplau, Michael and Ester, Stephan and Henning, Bernd and Wagner, Thorsten}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, title = {{{Recombination mechanisms of luminescence type gas sensors}}}, doi = {{10.1039/d0cp02269a}}, year = {{2020}}, } @article{32246, abstract = {{

State-of-the-art methods in materials science such as artificial intelligence and data-driven techniques advance the investigation of photovoltaic materials.

}}, author = {{Mirhosseini, Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas D.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{46}}, pages = {{26682--26701}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{In silico investigation of Cu(In,Ga)Se2-based solar cells}}}, doi = {{10.1039/d0cp04712k}}, volume = {{22}}, year = {{2020}}, } @article{34301, abstract = {{

Ab initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.

}}, author = {{Elgabarty, Hossam and Kühne, Thomas}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{19}}, pages = {{10397--10411}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences}}}, doi = {{10.1039/c9cp06960g}}, volume = {{22}}, year = {{2020}}, } @article{17070, abstract = {{

EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.

}}, author = {{Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{8513--8521}}, title = {{{Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}}}, doi = {{10.1039/d0cp01612h}}, volume = {{22}}, year = {{2020}}, } @article{32486, abstract = {{

Understanding the chemistry of precursor solutions for spray-flame synthesis is a key step to developing inexpensive and large scale applications for tailored nanoparticles.

}}, author = {{Stodt, Malte F. B. and Gonchikzhapov, Munko and Kasper, Tina and Fritsching, Udo and Kiefer, Johannes}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{44}}, pages = {{24793--24801}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Chemistry of iron nitrate-based precursor solutions for spray-flame synthesis}}}, doi = {{10.1039/c9cp05007h}}, volume = {{21}}, year = {{2019}}, } @article{13407, abstract = {{

A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.

}}, author = {{Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and Kretzschmar, Norman and Neuba, Adam and Ortmeyer, Jochen and Schoch, Roland and Andreasson, Jakob and Bauer, Matthias and Bressler, Christian and Schmidt, Wolf Gero and Henkel, Gerald and Rübhausen, Michael}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{6274--6286}}, title = {{{Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex}}}, doi = {{10.1039/c7cp04880g}}, year = {{2018}}, } @article{34304, abstract = {{

Extensive molecular dynamics simulations reveal two distinct isoforms of the cyanobacteriochrome AnPixJg2 (in its Pr state) with different chromophore conformations, yielding implications for spectroscopic properties.

}}, author = {{Scarbath-Evers, Laura Katharina and Jähnigen, Sascha and Elgabarty, Hossam and Song, Chen and Narikawa, Rei and Matysik, Jörg and Sebastiani, Daniel}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{21}}, pages = {{13882--13894}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy}}}, doi = {{10.1039/c7cp01218g}}, volume = {{19}}, year = {{2017}}, } @article{25916, abstract = {{

We determine ozone decomposition on indium oxide by utilizing the gas transducing properties of hierarchically porous monoliths.

}}, author = {{Klawinski, Danielle and Weinberger, Christian and Klaus, Dominik and Smått, Jan-Henrik and Tiemann, Michael and Wagner, Thorsten}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{10326--10332}}, title = {{{Kinetics of ozone decomposition in porous In2O3 monoliths}}}, doi = {{10.1039/c6cp08874k}}, year = {{2017}}, } @article{22560, abstract = {{

Dispersion forces due to polarizable subsurface layers govern TiAlN/polymer interactions and decrease by 50% when oxidizing TiAlN to form TiAlO.

}}, author = {{Wiesing, M. and de los Arcos de Pedro, Maria Teresa and Gebhard, M. and Devi, A. and Grundmeier, Guido}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{180--190}}, title = {{{Analysis of dispersive interactions at polymer/TiAlN interfaces by means of dynamic force spectroscopy}}}, doi = {{10.1039/c7cp05373h}}, year = {{2017}}, } @article{40587, abstract = {{

Deep eutectic solvents (DESs) offer a suitable alternative to conventional solvents in terms of both performance and cost-effectiveness.

}}, author = {{Posada, E. and Lopez Salas, Nieves and Jiménez Riobóo, R. J. and Ferrer, M. L. and Gutiérrez, M. C. and del Monte, F.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{26}}, pages = {{17103--17110}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Reline aqueous solutions behaving as liquid mixtures of H-bonded co-solvents: microphase segregation and formation of co-continuous structures as indicated by Brillouin and 1H NMR spectroscopies}}}, doi = {{10.1039/c7cp02180a}}, volume = {{19}}, year = {{2017}}, } @article{13459, abstract = {{

We report a combined experiment-theory study on low energy vibrational modes in fluorescence spectra of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) molecules.

}}, author = {{Paulheim, A. and Marquardt, C. and Sokolowski, M. and Hochheim, M. and Bredow, T. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{32891--32902}}, title = {{{Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces}}}, doi = {{10.1039/c6cp05661j}}, volume = {{18}}, year = {{2016}}, } @article{13815, abstract = {{

We report a combined experiment-theory study on low energy vibrational modes in fluorescence spectra of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) molecules.

}}, author = {{Paulheim, A. and Marquardt, C. and Sokolowski, M. and Hochheim, M. and Bredow, T. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{32891--32902}}, title = {{{Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces}}}, doi = {{10.1039/c6cp05661j}}, volume = {{18}}, year = {{2016}}, } @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{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}}, }