Bibliography of the Universität Regensburg

University of Regensburg (1719)
- Chemistry and Pharmacy (1719)
  - Institut für Physikalische und Theoretische Chemie (1719)
    - Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) (522)
    - Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) (748)
    - Chair of Physical Chemistry I (53)
    - Research Group Theoretical Chemistry (87)
    - Alumni or Retired Professors (27)

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Number of items at this level: 417.

2025

Dullinger, Philipp

(2025) Computer Simulations of Ion- and Solvent Effects. PhD, Universität Regensburg.

Ulmann, Nadja (2025) Solubilization and stabilization of natural molecules in green and edible formulations. PhD, Universität Regensburg.

2024

Köglmaier, Moritz

(2024) Evaluation of Nitric Oxide Regarding the Functionality of the Gas Exchanger of an Extracorporeal Lung Support Device. PhD, Universität Regensburg.

Friesen, Sergej, Kruchinin, Sergey E., Fedotova, Marina V.

and Buchner, Richard

(2024) Cation-Binding of Glutamate in Aqueous Solution. The Journal of Physical Chemistry B 128 (23), pp. 5746-5755.

Chemat, Aziadé, Touraud, Didier, Müller, Rainer

, Kunz, Werner

and Fabiano-Tixier, Anne-Sylvie (2024) Valorization of Coffee Silverskin Using Extraction Cycles and Water as a Solvent: Design of Process. Molecules 29 (6), p. 1318.

Fusina, Adrien

(2024) Hydrotropic Concepts Applied to the Water-solubilization of Polyphenols : Example of Meglumine, Modeling, Physicochemical Study and Applications. PhD, Universität Regensburg.

Schmidt, Michael, Huber, Verena, Touraud, Didier

and Kunz, Werner

(2024) Aromas: Lovely to Smell and Nice Solvents for Polyphenols? Curcumin Solubilisation Power of Fragrances and Flavours. Molecules 29 (2), p. 294.

Schlaghaufer, Florian (2024) Hochauflösende elektronische Spektroskopie großer Moleküle und van-der-Waals-Cluster im Molekularstrahl und deren Beziehung zu Mikrosolvatation in superflüssigen Heliumtröpfchen. PhD, Universität Regensburg.

Shafikov, Marsel Z.

, Zaytsev, Andrey V.

and Kozhevnikov, Valery N.

(2024) Trinuclear Cyclometalated Iridium(III) Complex Exhibiting Intense Phosphorescence of an Unprecedented Rate. Inorganic Chemistry 63 (2), pp. 1317-1327. Fulltext not available.

2023

Stemplinger, Simon (2023) Theory of Soft Centrifugation of Structured Fluids Based on Hydrotropes. PhD, Universität Regensburg.

Denk, Patrick, Prévost, Sylvain, Matthews, Lauren

, Prasser, Quirin, Zemb, Thomas and Kunz, Werner

(2023) The effect of ethanol on fibrillar hydrogels formed by glycyrrhizic acid monoammonium salt. Journal of Colloid and Interface Science 630PartB, pp. 762-775. Fulltext not available.

Schermer, Franz (2023) Lipase-Driven, Room-Temperature Solubilization Processes of Deposited Fat-Based Stains. PhD, Universität Regensburg.

Blahnik, Jonas, Krickl, Sebastian, Schmid, Klaus, Müller, Eva

, Lupton, John M. and Kunz, Werner

(2023) Microemulsion and microsuspension polymerization of methyl methacrylate in surfactant-free microemulsions (SFME). Journal of Colloid and Interface Science 648, pp. 755-767. Fulltext restricted.

Guðbrandsdóttir, Ragnheiður (2023) Structures in LKα14 dissolved in binary mixtures of water and ethanol. PhD, Universität Regensburg.

Shafikov, Marsel Z.

, Zaytsev, Andrey V., Kozhevnikov, Valery N. and Czerwieniec, Rafał

(2023) Aligning π-Extended π-Deficient Ligands to Afford Submicrosecond Phosphorescence Radiative Decay Time of Mononuclear Ir(III) Complexes. Inorganic Chemistry 62 (2), pp. 810-822. Fulltext not available.

Archipowa, Nataliya, Wittmann, Lukas, Köckenberger, Johannes, Ertl, Fabian J., Gleixner, Jakob, Keller, Max, Heinrich, Markus R. and Kutta, Roger Jan (2023) Characterization of Fluorescent Dyes Frequently Used for Bioimaging: Photophysics and Photocatalytical Reactions with Proteins. The Journal of Physical Chemistry B 127 (44), pp. 9532-9542. Fulltext not available.

Ulmann, Nadja, Häckl, Katharina, Touraud, Didier and Kunz, Werner

(2023) Investigation of the salting-in/-out, hydrotropic and surface-active behavior of plant-based hormone and phenolic acid salts. Journal of Colloid and Interface Science 641, pp. 631-642. Fulltext not available.

Ebeling, W. and Krienke, H. (2023) Statistical theory of individual activity coefficients of electrolytes including multiple ionic charges. Condensed Matter Physics 26 (2), p. 23602. Fulltext not available.

Hofmann, Evamaria, Schmauser, Lena, Neugebauer, Julia, Touraud, Didier, Gallou, Fabrice and Kunz, Werner

(2023) Sustainable cascade reaction combining transition metal-biocatalysis and hydrophobic substrates in surfactant-free aqueous solutions. Chemical Engineering Journal 472, p. 144599. Fulltext not available.

2022

Artmann, Kevin, Li, Ru‐Jin, Juber, Selina, Benchimol, Elie, Schäfer, Lars V., Clever, Guido H. and Nuernberger, Patrick

(2022) Steuerung der ultraschnellen Öffnungs‐ und Schließungsdynamik eines photochromen Koordinationskäfigs durch Gastmoleküle. Angewandte Chemie 134 (49), e202212112.

Pavlovska, Tetiana

, Král Lesný, David, Svobodová, Eva

, Hoskovcová, Irena

, Archipowa, Nataliya

, Kutta, Roger Jan

and Cibulka, Radek

(2022) Tuning Deazaflavins Towards Highly Potent Reducing Photocatalysts Guided by Mechanistic Understanding – Enhancement of the Key Step by the Internal Heavy Atom Effect. Chemistry – A European Journal 28 (46), e202200768.

Shafikov, Marsel Z.

, Hodgson, Craig

, Gorski, Aleksander, Kowalczyk, Aleksandra

, Gapińska, Magdalena

, Kowalski, Konrad, Czerwieniec, Rafał

and Kozhevnikov, Valery N.

(2022) Benzannulation of a ditopic ligand to afford mononuclear and dinuclear Ir(iii) complexes with intense phosphorescence: applications in singlet oxygen generation and bioimaging. Journal of Materials Chemistry C 10 (5), pp. 1870-1877. Fulltext not available.

Chen, Xi

, Sukhanov, Andrey A.

, Taddei, Maria, Dick, Bernhard

, Zhao, Jianzhang, Voronkova, Violeta K. and Di Donato, Mariangela (2022) Charge Separation/Recombination, Intersystem Crossing, and Unusually Slow Intramolecular Triplet–Triplet Energy Transfer in Naphthalenediimide–Anthracene Compact Energy Donor–Acceptor Dyads. The Journal of Physical Chemistry Letters 13 (37), pp. 8740-8748. Fulltext not available.

Kowalczyk, Aleksandra, Piotrowicz, Michał

, Gapińska, Magdalena

, Trzybiński, Damian, Woźniak, Krzysztof, Golding, Taryn M., Stringer, Tameryn

, Smith, Gregory S.

, Czerwieniec, Rafał and Kowalski, Konrad

(2022) Chemistry of glycol nucleic acid (GNA): Synthesis, photophysical characterization and insight into the biological activity of phenanthrenyl GNA constituents. Bioorganic Chemistry 125, p. 105847. Fulltext not available.

Stewart, Andrew M.

, Shanmugam, Muralidharan

, Kutta, Roger J., Scrutton, Nigel S.

, Lovett, Janet E.

and Hay, Sam

(2022) Combined Pulsed Electron Double Resonance EPR and Molecular Dynamics Investigations of Calmodulin Suggest Effects of Crowding Agents on Protein Structures. Biochemistry 61 (17), pp. 1735-1742. Fulltext not available.

Schmid, Philipp, Hohenschutz, Max

, Graß, Xaver, Witzmann, Michael, Touraud, Didier, Diat, Olivier, Pfitzner, Arno

and Bauduin, Pierre (2022) Counterion effect on α-Keggin polyoxometalates in water: The peculiar role of H+ on their salting-in effect and co-assembly with organics. Journal of Molecular Liquids 359, p. 119214. Fulltext not available.

Graf, Marion, Böttcher, Hans‐Christian, Mayer, Peter, Metzler‐Nolte, Nils

, Thavalingam, Sugina and Czerwieniec, Rafał (2022) Cytotoxic Activities of Bis‐cyclometalated Iridium(III) Complexes Containing Chloro‐substituted κ2N‐terpyridines. Zeitschrift für anorganische und allgemeine Chemie 648 (12).

Shekhovtsov, Nikita A.

, Kokina, Tatyana E., Vinogradova, Katerina A.

, Panarin, Andrey Y., Rakhmanova, Marianna I., Naumov, Dmitry Y., Pervukhina, Natalya V., Nikolaenkova, Elena B., Krivopalov, Viktor P., Czerwieniec, Rafał and Bushuev, Mark B.

(2022) Near-infrared emitting copper(i) complexes with a pyrazolylpyrimidine ligand: exploring relaxation pathways. Dalton Transactions 51 (7), pp. 2898-2911. Fulltext not available.

Agieienko, Vira, Neklyudov, Vadim and Buchner, Richard

(2022) Why Does Ethaline Apparently Behave as an Ideal Binary Mixture? The Journal of Physical Chemistry Letters 13 (46), pp. 10805-10809. Fulltext not available.

Schmid, Philipp, Jost, Gasper, Graß, Xaver, Touraud, Didier, Diat, Olivier, Pfitzner, Arno

and Bauduin, Pierre

(2022) {2-Phases 2-reactions 1-catalyst} concept for the sustainable performance of coupled reactions. Green Chemistry 24 (6), pp. 2516-2526. Fulltext not available.

2021

Krickl, Sebastian (2021) Investigation of Potential Applications of Surfactant-free Microemulsions – Solubilisation, Separation and Extraction Processes and Reaction Media. PhD, Universität Regensburg.

Shafikov, Marsel Z.

(2021) Spin-Orbit Coupling and Phosphorescence Rate of Dinuclear Iridium(III) complexes. PhD, Universität Regensburg.

Schinabeck, Alexander

(2021) Detailed Photophysical Investigations of OLED Relevant Cu(I) Complexes – From Phosphorescence to Thermally Activated Delayed Fluorescence (TADF). PhD, Universität Regensburg.

Glaser, Timo, Meinecke, Jannick, Freund, Lukas, Länger, Christian, Luy, Jan‐Niclas, Tonner, Ralf, Koert, Ulrich and Dürr, Michael (2021) Click Chemistry in Ultra‐high Vacuum – Tetrazine Coupling with Methyl Enol Ether Covalently Linked to Si(001). Chemistry – A European Journal 27 (31), pp. 8082-8087.

Glaser, Timo, Meinecke, Jannick, Länger, Christian, Luy, Jan‐Niclas, Tonner, Ralf, Koert, Ulrich and Dürr, Michael (2021) Combined XPS and DFT investigation of the adsorption modes of methyl enol ether functionalized cyclooctyne on Si(001). ChemPhysChem 22 (4), pp. 404-409.

Shafikov, Marsel Z.

, Zaytsev, Andrey V.

and Kozhevnikov, Valery N.

(2021) Cyclometalation Geometry of the Bridging Ligand as a Tuning Tool for Photophysics of Dinuclear Ir(III) Complexes. The Journal of Physical Chemistry C 125 (37), pp. 20531-20537. Fulltext not available.

Graf, Marion, Böttcher, Hans‐Christian, Metzler‐Nolte, Nils, Sünkel, Karlheinz, Thavalingam, Sugina and Czerwieniec, Rafał

(2021) Cytotoxic Activities of Bis‐cyclometalated Rhodium(III) and Iridium(III) Complexes Containing 2,2’‐Biphenyldiamine. Zeitschrift für anorganische und allgemeine Chemie 647 (5), pp. 519-524.

Shafikov, Marsel Z.

, Suleymanova, Alfiya F.

, Kutta, Roger J., Brandl, Fabian, Gorski, Aleksander and Czerwieniec, Rafał

(2021) Dual emissive dinuclear Pt(ii) complexes and application to singlet oxygen generation. Journal of Materials Chemistry C 9 (17), pp. 5808-5818. Fulltext not available.

Shafikov, Marsel Z.

, Pander, Piotr, Zaytsev, Andrey V.

, Daniels, Ruth

, Martinscroft, Ross, Dias, Fernando B.

, Williams, J. A. Gareth

and Kozhevnikov, Valery N.

(2021) Extended ligand conjugation and dinuclearity as a route to efficient platinum-based near-infrared (NIR) triplet emitters and solution-processed NIR-OLEDs. Journal of Materials Chemistry C 9 (1), pp. 127-135. Fulltext not available.

Shafikov, Marsel Z.

, Martinscroft, Ross, Hodgson, Craig

, Hayer, Anna, Auch, Armin and Kozhevnikov, Valery N.

(2021) Non-Stereogenic Dinuclear Ir(III) Complex with a Molecular Rack Design to Afford Efficient Thermally Enhanced Red Emission. Inorganic Chemistry 60 (3), pp. 1780-1789. Fulltext not available.

Homeier, Herbert H. H.

, Srivastava, Hari M.

, Masjed‐Jamei, Mohammad and Moalemi, Zahra (2021) Some weighted quadrature methods based upon the mean value theorems. Mathematical Methods in the Applied Sciences 44 (5), pp. 3840-3856. Fulltext not available.

Delforce, Lucie, Hofmann, Evamaria, Nardello-Rataj, Véronique and Aubry, Jean-Marie (2021) TiO2 nanoparticle dispersions in water and nonaqueous solvents studied by gravitational sedimentation analysis: Complementarity of Hansen Parameters and DLVO interpretations. Colloids and Surfaces A: Physicochemical and Engineering Aspects 628, p. 127333. Fulltext not available.

2020

Myrdek, Thomas (2020) New Catanionics as suitable additives for oily formulations, especially lubricants. PhD, Universität Regensburg.

Li, Xinyao, Kutta, Roger J., Jandl, Christian, Bauer, Andreas, Nuernberger, Patrick

and Bach, Thorsten

(2020) Photochemically Induced Ring Opening of Spirocyclopropyl Oxindoles: Evidence for a Triplet 1,3‐Diradical Intermediate and Deracemization by a Chiral Sensitizer. Angewandte Chemie International Edition 59 (48), pp. 21640-21647.

David, David (2020) Development of local Coupled Cluster response methods for high-spin open-shell molecules. PhD, Universität Regensburg.

Lottner, E.-M. and Slenczka, A. (2020) Anthracene–Argon Clusters Generated in Superfluid Helium Nanodroplets: New Aspects on Cluster Formation and Microsolvation. The Journal of Physical Chemistry A 124 (2), pp. 311-321. Fulltext not available.

Loschen, Christoph, Reinisch, Jens and Klamt, Andreas (2020) COSMO-RS based predictions for the SAMPL6 logP challenge. Journal of Computer-Aided Molecular Design 34 (4), pp. 385-392. Fulltext not available.

Schwöbel, Johannes A. H., Ebert, Andrea

, Bittermann, Kai, Huniar, Uwe, Goss, Kai-Uwe and Klamt, Andreas

(2020) COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence. The Journal of Physical Chemistry B 124 (16), pp. 3343-3354. Fulltext not available.

Luy, Jan-Niclas

and Tonner, Ralf

(2020) Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles. ACS Omega 5 (48), pp. 31432-31439. Fulltext not available.

Brandl, Fabian, Bergwinkl, Sebastian, Allacher, Carina and Dick, Bernhard

(2020) Consecutive photoinduced electron transfer (conPET): The mechanism of the photocatalyst rhodamine-6G. Chemistry - A European Journal 26, pp. 7946-7954.

Chang, Xiang-Ke

, He, Yi, Hu, Xing-Biao, Sun, Jian-Qing and Weniger, Ernst Joachim (2020) Construction of new generalizations of Wynn’s epsilon and rho algorithm by solving finite difference equations in the transformation order. Numerical Algorithms 83 (2), pp. 593-627. Fulltext not available.

Klein, Marius, Rau, Nicholas, Wende, Mirco, Sundermeyer, Jörg, Cheng, Gang, Che, Chi-Ming, Schinabeck, Alexander and Yersin, Hartmut (2020) Cu(I) and Ag(I) Complexes with a New Type of Rigid Tridentate N,P,P-Ligand for Thermally Activated Delayed Fluorescence and OLEDs with High External Quantum Efficiency. Chemistry of Materials 32 (24), pp. 10365-10382. Fulltext not available.

Graml, Andreas, Neveselý, Tomáš, Kutta, Roger Jan, Cibulka, Radek

and König, Burkhard

(2020) Deazaflavin reductive photocatalysis involves excited semiquinone radicals. Nature Communications 11, p. 3174.

Agieienko, Vira

and Buchner, Richard

(2020) Dielectric relaxation of deep eutectic solvent + water mixtures: structural implications and application to microwave heating. Physical Chemistry Chemical Physics 22 (36), pp. 20466-20476. Fulltext not available.

Magerl, Kathrin and Dick, Bernhard

(2020) Dimerization of LOV domains of Rhodobacter sphaeroides (RsLOV) studied with FRET and stopped-flow experiments. Photochemical & Photobiological Sciences 19 (2), pp. 159-170. Fulltext not available.

Jamshidi, Mahboubeh, Barzegar-Kiadehi, S. Reza, Golbon Haghighi, Mohsen and Notash, Behrouz

(2020) Dual-Emissive Bis(diphenylphosphino)amine Platinum Complexes: Structural, Reactivity, Photophysical, and Theoretical Investigations. Organometallics 39 (17), pp. 3099-3111. Fulltext not available.

Watanabe, Hikari

, Arai, Nana

, Kameda, Yasuo, Buchner, Richard

and Umebayashi, Yasuhiro (2020) Effect of Brønsted Acidity on Ion Conduction in Fluorinated Acetic Acid and N-Methylimidazole Equimolar Mixtures as Pseudo-protic Ionic Liquids. The Journal of Physical Chemistry B 124 (49), pp. 11157-11164. Fulltext not available.

Guo, Huimin

, Xia, Hongyu, Ma, Xiaolin, Chen, Kepeng, Dang, Can, Zhao, Jianzhang

and Dick, Bernhard

(2020) Efficient Photooxidation of Sulfides with Amidated Alloxazines as Heavy-atom-free Photosensitizers. ACS Omega 5 (18), pp. 10586-10595. Fulltext not available.

Gruening, Martina, Neuber, Sven, Nestler, Peter, Lehnfeld, Jutta, Dubs, Manuela, Fricke, Katja, Schnabelrauch, Matthias, Helm, Christiane A., Müller, Rainer

, Staehlke, Susanne and Nebe, J. Barbara (2020) Enhancement of Intracellular Calcium Ion Mobilization by Moderately but Not Highly Positive Material Surface Charges. Frontiers in Bioengineering and Biotechnology 8. Fulltext not available.

Moshynets, Olena

, Chernii, Svitlana, Chernii, Victor, Losytskyy, Mykhaylo, Karakhim, Serhii, Czerwieniec, Rafal, Pekhnyo, Vasyl, Yarmoluk, Sergiy and Kovalska, Vladyslava (2020) Fluorescent β-ketoenole AmyGreen dye for visualization of amyloid components of bacterial biofilms. Methods and Applications in Fluorescence 8 (3), 035006. Fulltext not available.

Herritsch, Jan, Luy, Jan-Niclas, Rohlf, Sebastian, Gruber, Manuel, Klein, Benedikt P., Kalläne, Matthias, Schweyen, Peter, Bröring, Martin, Rossnagel, Kai, Tonner, Ralf

and Gottfried, J. Michael (2020) Influence of Ring Contraction on the Electronic Structure of Nickel Tetrapyrrole Complexes: Corrole vs Porphyrin. ECS Journal of Solid State Science and Technology 9 (6), 061005. Fulltext not available.

Shafikov, Marsel Z.

, Zaytsev, Andrey V.

, Suleymanova, Alfiya F., Brandl, Fabian, Kowalczyk, Aleksandra

, Gapińska, Magdalena

, Kowalski, Konrad

, Kozhevnikov, Valery N.

and Czerwieniec, Rafał

(2020) Near Infrared Phosphorescent Dinuclear Ir(III) Complex Exhibiting Unusually Slow Intersystem Crossing and Dual Emissive Behavior. The Journal of Physical Chemistry Letters 11 (15), pp. 5849-5855. Fulltext not available.

Brock, Damian, Koder, Alexander, Rabl, Hans-Peter, Touraud, Didier and Kunz, Werner

(2020) Optimising the biodiesel production process: Implementation of glycerol derivatives into biofuel formulations and their potential to form hydrofuels. Fuel 264, p. 116695. Fulltext not available.

Giedyk, Maciej

, Narobe, Rok, Weiß, Sophia, Touraud, Didier, Kunz, Werner

and König, Burkhard

(2020) Photocatalytic activation of alkyl chlorides by assembly-promoted single electron transfer in microheterogeneous solutions. Naturecatalysis 3, pp. 40-47. Fulltext not available.

Giedyk, Maciej

, Narobe, Rok, Weiss, Sophia, Touraud, Didier, Kunz, Werner

and König, Burkhard

(2020) Photocatalytic activation of alkyl chlorides by assembly-promoted single electron transfer in microheterogenous solutions. Nature Catalysis 3 (1), pp. 40-47. Fulltext not available.

El Maangar, Asmae, Degot, Pierre, Huber, Verena, Causse, Jeremy, Berthault, Patrick, Touraud, Didier, Kunz, Werner and Zemb, Thomas (2020) Pre-nucleation cluster formation upon ethyl acetate addition to an aqueous solution of an anionic hydrotrope. Journal of Molecular Liquids 310, p. 113240. Fulltext not available.

Pongratz, Tim, Kibies, Patrick, Eberlein, Lukas, Tielker, Nicolas, Hölzl, Christoph, Imoto, Sho, Beck Erlach, Markus, Kurrmann, Simon, Schummel, Paul Hendrik, Hofmann, Martin, Reiser, Oliver

, Winter, Roland, Kremer, Werner, Kalbitzer, Hans Robert, Marx, Dominik, Horinek, Dominik and Kast, Stefan M. (2020) Pressure-dependent electronic structure calculations using integral equation-based solvation models. Biophysical Chemistry 257, p. 106258. Fulltext not available.

Marefat Khah, Alireza, Reinholdt, Peter

, Nuernberger, Patrick

, Kongsted, Jacob

and Hättig, Christof (2020) Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation. Journal of Chemical Theory and Computation 16 (8), pp. 5203-5211. Fulltext not available.

Wang, Zhijia

, Ivanov, Mikhail

, Gao, Yuting, Bussotti, Laura, Foggi, Paolo, Zhang, Huimin, Russo, Nino, Dick, Bernhard

, Zhao, Jianzhang

, Di Donato, Mariangela

, Mazzone, Gloria

, Luo, Liang

and Fedin, Matvey (2020) Spin–Orbit Charge‐Transfer Intersystem Crossing (ISC) in Compact Electron Donor–Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents. Chemistry – A European Journal 26 (5), pp. 1091-1102. Fulltext not available.

Dong, Yu, Dick, Bernhard

and Zhao, Jianzhang

(2020) Twisted Bodipy Derivative as a Heavy-Atom-Free Triplet Photosensitizer Showing Strong Absorption of Yellow Light, Intersystem Crossing, and a High-Energy Long-Lived Triplet State. Organic Letters 22 (14), pp. 5535-5539. Fulltext not available.

2019

Moreno Gómez, Nicolás

(2019) Solvation and Molecular Encapsulation by Ionic Resorcin[4]arenes in Polar Media. PhD, Universität Regensburg.

Hofmann, Matthias Josef (2019) Studies of Ionic Surfactant Systems Using Surface Rheology With a Focus on the Oscillating Bubble Technique. PhD, Universität Regensburg.

Klamt, Andreas

, Schwöbel, Johannes, Huniar, Uwe, Koch, Larissa, Terzi, Selman and Gaudin, Théophile (2019) COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS. Physical Chemistry Chemical Physics 21 (18), pp. 9225-9238. Fulltext not available.

Shafikov, Marsel Z.

, Brandl, Fabian, Dick, Bernhard

and Czerwieniec, Rafał

(2019) Can Coumarins Break Kasha’s Rule? The Journal of Physical Chemistry Letters 10 (21), pp. 6468-6471. Fulltext not available.

Friesen, Sergej, Hefter, Glenn and Buchner, Richard

(2019) Cation hydration and ion pairing in aqueous solution of MgCl2 and CaCl2. Journal of Physical Chemistry B 123 (4), pp. 891-900. Fulltext not available.

Weniger, Ernst Joachim (2019) Comment on “Fourier transform of hydrogen-type atomic orbitals”. Canadian Journal of Physics 97 (12), pp. 1349-1360. Fulltext not available.

Agieienko, Vira and Buchner, Richard

(2019) Densities, Viscosities, and Electrical Conductivities of Pure Anhydrous Reline and Its Mixtures with Water in the Temperature Range (293.15 to 338.15) K. Journal of Chemical & Engineering Data 64 (11), pp. 4763-4774. Fulltext not available.

Knierbein, Michael, Held, Christoph, Hölzl, Christoph, Horinek, Dominik

, Paulus, Michael, Sadowski, Gabriele, Sternemann, Christian

and Nase, Julia (2019) Density variations of TMAO solutions in the kilobar range: Experiments, PC-SAFT predictions, and molecular dynamics simulations. Biophysical Chemistry 253, p. 106222. Fulltext not available.

Arai, Nana, Watanabe, Hikari, Yamaguchi, Tsuyoshi

, Seki, Shiro, Ueno, Kazuhide, Dokko, Kaoru

, Watanabe, Masayoshi, Kameda, Yasuo, Buchner, Richard

and Umebayashi, Yasuhiro (2019) Dynamic Chelate Effect on the Li+-Ion Conduction in Solvate Ionic Liquids. The Journal of Physical Chemistry C 123 (50), pp. 30228-30233. Fulltext not available.

Tsurko, Elena N., Neueder, Roland, Held, Christoph and Kunz, Werner

(2019) Guanidinium Cation Effect on the Water Activity of Ternary (S)Aminopentanedioic Acid Sodium Salt Solutions at 298.15 and 310.15 K. Journal of Chemical & Engineering Data 64 (3), pp. 1256-1264. Fulltext not available.

Moreno-Gomez, Nicolas, Vargas, Edgar F.

and Buchner, Richard

(2019) Hydration and Counterion Binding of an Aminomethylated Resorcin[4]arene. Journal of Physical Chemistry B 123 (8), pp. 1840-1846. Fulltext not available.

Dick, Bernhard

(2019) MELEXIR: maximum entropy Legendre expanded image reconstruction. A fast and efficient method for the analysis of velocity map imaging or photoelectron imaging data. Physical Chemistry Chemical Physics 21 (35), pp. 19499-19512. Fulltext not available.

Plowas-Korus, Iwona

and Buchner, Richard

(2019) Molecular Dynamics and Interactions in Aqueous Xylitol Solutions. Physical Chemistry Chemical Physics 21 (43), pp. 24061-24069. Fulltext not available.

Pleines, Maximilian, Kunz, Werner

, Zemb, Thomas, Benczedi, Daniel and Fieber, Wolfgang (2019) Molecular factors governing the viscosity peak of giant micelles in the presence of salt and fragrances. Journal of Colloid and Interface Science 537, pp. 682-693. Fulltext not available.

Grundl, Gabriel, Tsurko, Elena N., Neueder, Roland and Kunz, Werner

(2019) Osmotic coefficients and activity coefficients in binary water/5-(hydroxymethyl)furfural and in ternary water/5-(hydroxymethyl)furfural/salt solutions at 298.15 K. Journal of Chemical Thermodynamics 139, p. 105878. Fulltext not available.

Häckl, Katharina, Li, Hua, Aldous, Iain, Tsui, Terrence, Kunz, Werner

, Abbott, Andrew P., Warr, Gregory and Atkin, Rob (2019) Potential dependence of surfactant adsorption at graphite electrode/deep eutectic solvent interface. Journal of Physical Chemistry Letters 10 (18), pp. 5331-5337. Fulltext not available.

van der Spoel, David

, Manzetti, Sergio

, Zhang, Haiyang

and Klamt, Andreas

(2019) Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods. ACS Omega 4 (9), pp. 13772-13781. Fulltext not available.

Mayer, Michael

, Hahn, Maximilian, Gerstl, Florian, Köwer, Thomas, Rink, Simone, Kunz, Werner

, Duerkop, Axel and Bäumner, Antje J.

(2019) Shedding Light on the Diversity of Surfactant Interactions with Luminol Electrochemiluminescence for Bioanalysis. Analytical Chemistry 91 (20), pp. 13080-13087. Fulltext not available.

Feucht, Dominik C., Hofmann, Matthias J. and Motschmann, Hubert (2019) Simultaneous measurement of the thickness and the lifetime of a foam lamella. Review of Scientific Instruments 90 (12), p. 124102. Fulltext not available.

Buchner, Richard

, Wachter, Wolfgang and Hefter, Glenn

(2019) Systematic Variations of Ion Hydration in Aqueous Alkali Metal Fluoride Solutions. The Journal of Physical Chemistry B 123 (50), pp. 10868-10876. Fulltext not available.

Moreno, Nicolas, Buchner, Richard

and Vargas, Edgar F. (2019) Temperature effect on the solvation of two ionic resorcin[4]arenes from volumetric and acoustic properties in polar media. Journal of Molecular Liquids 291, p. 111233. Fulltext not available.

Hofmann, Matthias J., Leontidis, Epameinondas

and Motschmann, Hubert (2019) The influence of lanthanide-(III)-nitrates on adsorbed monolayers of dodecylphosphorylcholine at the air-water interface. Journal of Colloid and Interface Science 548, pp. 217-223. Fulltext not available.

Shafikov, Marsel Z.

, Daniels, Ruth and Kozhevnikov, Valery N.

(2019) Unusually Fast Phosphorescence from Ir(III) Complexes via Dinuclear Molecular Design. The Journal of Physical Chemistry Letters 10 (22), pp. 7015-7024. Fulltext not available.

2018

Kovalska, Vladyslava, Chernii, Svitlana

, Losytskyy, Mykhaylo

, Dovbii, Yan, Tretyakova, Iryna, Czerwieniec, Rafal, Gorskii, Aleksandr

, Chernii, Victor

and Yarmoluk, Sergiy (2018) Design of functionalized b-ketoenole derivatives as efficient fluorescent dyes for detection of amyloid fibrils. New Journal of Chemistry 42, pp. 13308-13318.

Stambolić, Ivan (2018) Photosensing in LOV domains: a computational study of signal transduction pathways. PhD, Universität Regensburg.

Klamt, Andreas and Diedenhofen, Michael (2018) A refined cavity construction algorithm for the conductor-like screening model. Journal of Computational Chemistry 39 (21), pp. 1648-1655. Fulltext not available.

Duan, Yaqing, Freyburger, Auriane, Kunz, Werner

and Zollfrank, Cordt (2018) Cellulose and chitin composite materials from a green solvent. Carbohydrate Polymers 192, pp. 159-165. Fulltext not available.

Loschen, Christoph and Klamt, Andreas

(2018) Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics. Crystal Growth & Design 18 (9), pp. 5600-5608. Fulltext not available.

Yersin, Hartmut

, Mataranga-Popa, Larisa, Li, Shu-Wei and Czerwieniec, Rafal

(2018) Design strategies for materials showing thermally activated delayed fluorescence and beyond: Towards the fourth-generation OLED mechanism. Journal of the Society for Information Display 26 (4), pp. 194-199. Fulltext not available.

Schinabeck, Alexander, Leitl, Markus J. and Yersin, Hartmut (2018) Dinuclear Cu(I) Complex with Combined Bright TADF and Phosphorescence. Zero-Field Splitting and Spin–Lattice Relaxation Effects of the Triplet State. The Journal of Physical Chemistry Letters 9 (11), pp. 2848-2856. Fulltext not available.

Krickl, Sebastian, Touraud, Didier, Bauduin, Pierre, Zinn, Thomas and Kunz, Werner

(2018) Enzyme activity of horse radish peroxidase in surfactant-free microemulsions. Journal of Colloid and Interface Science 516, pp. 466-475. Fulltext not available.

Friesen, Sergej, Krickl, Sebastian, Luger, Magdalena, Nazet, Andreas, Hefter, Glenn

and Buchner, Richard

(2018) Hydration and ion association of La3+ and Eu3+ salts in aqueous solution. Physical Chemistry Chemical Physics 20 (13), pp. 8812-8821. Fulltext not available.

Reich, Johannes, Tamura, Hiroshi, Nagaoka, Isao and Motschmann, Hubert (2018) Investigation of the kinetics and mechanism of low endotoxin recovery in a matrix for biopharmaceutical drug products. Biologicals 53, pp. 1-9. Fulltext not available.

Yanase, K., Buchner, Richard

and Sato, T. (2018) Microglobule formation and a microscopic order parameter monitoring the phase transition of aqueous poly(N-isopropylacrylamide) solution. Phys. Rev. Materials 2, 085601.

Brock, Damian, Koder, Alexander, Rabl, Hans-Peter, Touraud, Didier and Kunz, Werner

(2018) New completely renewable biofuels: formulations and engine tests on an unmodified up-to-date diesel engine. Green Chemistry 20 (14), pp. 3308-3317. Fulltext not available.

Müller, Eva, Zahnweh, Lydia, Estrine, Boris, Zech, Oliver, Allolio, Christoph

, Heilmann, Jörg and Kunz, Werner

(2018) Oligoether Carboxylate Counterions: An Innovative Way Towards Surfactant Ionic Liquids. Journal of Molecular Liquids 251, pp. 61-69. Fulltext not available.

Andersson, M.P., Eckert, F., Reinisch, J. and Klamt, A. (2018) Prediction of aliphatic and aromatic oil-water interfacial tension at temperatures >100 °C using COSMO-RS. Fluid Phase Equilibria 476, pp. 25-29. Fulltext not available.

Schöttl, Sebastian and Horinek, Dominik

(2018) Salt effects in surfactant-free microemulsions. The Journal of Chemical Physics 148 (22), p. 222818. Fulltext not available.

Häckl, Katharina and Kunz, Werner

(2018) Some aspects of green solvents. Comptes Rendus Chimie 21 (6), pp. 572-580. Fulltext not available.

Montara, Laura, Lima, Filipe S., Cuccovia, I. M., Nazet, Andreas, Horinek, Dominik

, Buchner, Richard

and Chaimovich, H.

(2018) Specific Ion Effects on Zwitterionic Micelles Are Independent of Interfacial Hydration Changes. Langmuir 34 (37), pp. 11049-11057. Fulltext not available.

Hofmann, Matthias J. and Motschmann, Hubert (2018) The surface rheological signature of the geometric isomers of an azobenzene–surfactant. Physical Chemistry Chemical Physics 20 (18), pp. 12659-12663. Fulltext not available.

Tsurko, Elena N., Neueder, Roland and Kunz, Werner

(2018) Thermodynamic Properties of L-Aspartates of Alkali and Alkali-Earth Metals in Aqueous Solutions at 298.15 and 310.15 K and Specific Cation Effects on Biomolecule Solvation. Journal of Solution Chemistry 47 (4), pp. 727-748. Fulltext not available.

2017

Hofmann, Matthias J. and Motschmann, Hubert (2017) A parameter predict ing the foam stability of mixtures of aqueous ionic amphiphile solutions with indifferent electrolyte. Colloids and Surfaces A: Physicochemical and Engineering Aspects 529, pp. 1024-1029. Fulltext not available.

Peter, Emanuel K.

(2017) Adaptive enhanced sampling with a path-variable for the simulation of protein folding and aggregation. The Journal of Chemical Physics 147 (21), p. 214902. Fulltext not available.

Peter, Emanuel K.

and Shea, Joan-Emma (2017) An adaptive bias – hybrid MD/kMC algorithm for protein folding and aggregation. Physical Chemistry Chemical Physics 19 (26), pp. 17373-17382. Fulltext not available.

Graf, Marion, Gothe, Yvonne, Metzler-Nolte, Nils, Czerwieniec, Rafał

and Sünkel, Karlheinz (2017) Bis-cyclometalated rhodium- and iridium-complexes with the 4,4′-dichloro-2,2′-bipyridine ligand. Evaluation of their photophysical properties and biological activity. Inorganica Chimica Acta 463, pp. 36-43. Fulltext not available.

Nazet, Andreas, Sokolov, Sophia, Sonnleitner, Thomas, Friesen, Sergej and Buchner, Richard

(2017) Densities, Refractive Indices, Viscosities, and Conductivities of Non-Imidazolium Ionic Liquids [Et3S][TFSI], [Et2MeS][TFSI], [BuPy][TFSI], [N8881][TFA], and [P14][DCA]. Journal of Chemical and Engineering Data 62 (9), pp. 2549-2561. Fulltext not available.

Harifi-Mood, Ali Reza

and Buchner, Richard

(2017) Density, viscosity, and conductivity of choline chloride + ethylene glycol as a deep eutectic solvent and its binary mixtures with dimethyl sulfoxide. Journal of Molecular Liquids 225, pp. 689-695. Fulltext not available.

Shafikov, Marsel Z.

, Suleymanova, Alfiya F.

, Czerwieniec, Rafał

and Yersin, Hartmut

(2017) Design Strategy for Ag(I)-Based Thermally Activated Delayed Fluorescence Reaching an Efficiency Breakthrough. Chemistry of Materials 29 (4), pp. 1708-1715. Fulltext not available.

Nazet, Andreas, Weiß, Lisa and Buchner, Richard

(2017) Dielectric relaxation of nitromethane and its mixtures with ethylammonium nitrate: Evidence for strong ion association induced by hydrogen bonding. Journal of Molecular Liquids 228, pp. 81-90. Fulltext not available.

Krickl, Sebastian, Touraud, Didier and Kunz, Werner

(2017) Extraction and stabilization of natural rubber latex from Taraxacum kok-saghyz and from Hevea brasiliensis using ethanolamine as replacement for ammonia and potassium hydroxide. Industrial Crops and Products 103, pp. 169-174. Fulltext not available.

Schwöbel, Johannes A. H., Preißinger, Markus

, Brüggemann, Dieter and Klamt, Andreas (2017) High-Throughput Screening of Working Fluids for the Organic Rankine Cycle (ORC) Based on Conductor-like Screening Model for Realistic Solvation (COSMO-RS) and Thermodynamic Process Simulations. Industrial & Engineering Chemistry Research 56 (3), pp. 788-798. Fulltext not available.

Magarkar, Aniket, Jurkiewicz, Piotr, Allolio, Christoph, Hof, Martin

and Jungwirth, Pavel

(2017) Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes. The Journal of Physical Chemistry Letters 8 (2), pp. 518-523. Fulltext not available.

Skiba, Joanna, Bernas, T., Trzybiński, D.

, Shafikov, Marsel Z. and Czerwieniec, Rafal (2017) Mitochondria Targeting with Luminescent Rhenium(I) Complexes. Molecules 22, p. 809.

Preißinger, Markus

, Schwöbel, Johannes A. H., Klamt, Andreas and Brüggemann, Dieter (2017) Multi-criteria evaluation of several million working fluids for waste heat recovery by means of Organic Rankine Cycle in passenger cars and heavy-duty trucks. Applied Energy 206, pp. 887-899. Fulltext not available.

Hu, Zhongshuang, Murakami, Taisuke, Tamura, Hiroshi, Reich, Johannes, Kuwahara-Arai, Kyoko, Iba, Toshiaki, Tabe, Yoko and Nagaoka, Isao (2017) Neutrophil extracellular traps induce IL-1β production by macrophages in combination with lipopolysaccharide. International Journal of Molecular Medicine 39 (3), pp. 549-558. Fulltext not available.

Khoshsima, Ali, Brock, Damian, Touraud, Didier and Kunz, Werner

(2017) Pre-formulation of automotive bio-fuels: kinematic viscosities, low-temperature phase behaviour and nanostructuring of ethanol/”ethanolotrope”/rapeseed oil mixtures. Fuel 191, pp. 212-220. Fulltext not available.

Glaab, Fabian, Rieder, Julian, Klein, Regina, Choquesillo-Lazarte, D.

, Melero-Garcia, Emilio, Garcia-Ruiz, Juan Manuel

, Kunz, Werner

and Kellermeier, Matthias (2017) Precipitation and Crystallization Kinetics in Silica Gardens. ChemPhysChem 18 (4), pp. 338-345.

Liu, Shengwen, Sandner, Beatrice, Nicholson, LaShae, Schackel, Thomas, Tenenbaum, Liliane, Puttagunta, Radhika

, Müller, Rainer

, Weidner, Norbert

and Blesch, Armin (2017) Regulated viral BDNF delivery in combination with Schwann cells promotes axonal regeneration through capillary alginate hydrogels after spinal cord injury. Acta Biomaterialia 60, pp. 167-180. Fulltext not available.

Grundl, Gabriel, Müller, Martina, Touraud, Didier and Kunz, Werner

(2017) Salting-out and salting-in effects of organic compounds. Journal of Molecular Liquids 236, pp. 368-375. Fulltext not available.

Rodnikova, M. N., Idiyatullin, Z. Sh., Barthel, J., Solonina, I. A. and Sirotkin, D. A. (2017) Self-diffusion of molecules in ethylene glycol solutions of dimethyl sulfoxide. Journal of Molecular Liquids 248, pp. 898-901. Fulltext not available.

Kurtanidze, Manoni, Butkhuzi, Marina, Kokiashvili, Nino, Bezarashvili, George, Marcus, Julien, Kunz, Werner and Sigua, Ketevan

(2017) Study of structural changes of water confined in Brij-30 reverse micelles: Revealing influence of ionic additives. Colloids and Surfaces, A: Physicochemical and Engineering Aspects 519, pp. 98-105. Fulltext not available.

Moreno-Gomez, Nicolas, Vargas, Edgar F.

and Buchner, Richard

(2017) The effect of alkyl-chain branching on the hydration and ion association of tetrabutylammonium cations. Journal of Molecular Liquids 248, pp. 586-594. Fulltext not available.

Shafikov, Marsel Z.

, Suleymanova, Alfiya F.

, Czerwieniec, Rafał and Yersin, Hartmut

(2017) Thermally Activated Delayed Fluorescence from Ag(I) Complexes: A Route to 100% Quantum Yield at Unprecedentedly Short Decay Time. Inorganic Chemistry 56 (21), pp. 13274-13285. Fulltext not available.

2016

Simbeck, Tobias (2016) Korrosionsschutz von Kupfer durch Adsorption monomerer und polymerer Azolmoleküle -Von energetischen zu kinetischen Studien-. PhD, Universität Regensburg.

Wälz, Gero, Usvyat, Denis

, Korona, Tatiana

and Schütz, Martin (2016) A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials. The Journal of Chemical Physics 144 (8), 084117. Fulltext not available.

Hu, Zhongshuang, Murakami, Taisuke, Suzuki, Kaori, Tamura, Hiroshi, Reich, Johannes, Kuwahara-Arai, Kyoko, Iba, Toshiaki and Nagaoka, Isao (2016) Antimicrobial cathelicidin peptide LL-37 inhibits the pyroptosis of macrophages and improves the survival of polybacterial septic mice. International Immunology 28 (5), pp. 245-253. Fulltext not available.

Klamt, Andreas

(2016) COSMO-RS for aqueous solvation and interfaces. Fluid Phase Equilibria 407, pp. 152-158. Fulltext not available.

Klamt, A. (2016) COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects. The Journal of Physical Chemistry A 120 (12), pp. 2049-2056. Fulltext not available.

Loschen, Christoph and Klamt, Andreas (2016) Computational Screening of Drug Solvates. Pharmaceutical Research 33 (11), pp. 2794-2804. Fulltext not available.

Hölzl, Christoph, Kibies, Patrick, Imoto, Sho, Frach, Roland, Suladze, Saba

, Winter, Roland

, Marx, Dominik, Horinek, Dominik

and Kast, Stefan M. (2016) Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures. The Journal of Chemical Physics 144 (14), p. 144104. Fulltext not available.

Allolio, Christoph, Baxova, Katarina, Vazdar, Mario

and Jungwirth, Pavel

(2016) Guanidinium Pairing Facilitates Membrane Translocation. The Journal of Physical Chemistry B 120 (1), pp. 143-153. Fulltext not available.

Reich, Johannes

, Lang, Pierre, Grallert, Holger and Motschmann, Hubert (2016) Masking of endotoxin in surfactant samples: Effects on Limulus-based detection systems. Biologicals 44 (5), pp. 417-422. Fulltext not available.

Shafikov, Marsel Z.

, Kozhevnikov, Dmitry N., Bodensteiner, Michael, Brandl, Fabian and Czerwieniec, Rafał

(2016) Modulation of Intersystem Crossing Rate by Minor Ligand Modifications in Cyclometalated Platinum(II) Complexes. Inorganic Chemistry 55 (15), pp. 7457-7466. Fulltext not available.

Klamt, Andreas, Eckert, Frank, Reinisch, Jens and Wichmann, Karin (2016) Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set. Journal of Computer-Aided Molecular Design 30 (11), pp. 959-967. Fulltext not available.

Prevost, Sylvain, Lopian, Tobias, Pleines, Maximilian, Diat, Olivier and Zemb, Thomas (2016) Small-angle scattering and morphologies of ultra-flexible microemulsions. Journal of Applied Crystallography 49 (6), pp. 2063-2072. Fulltext not available.

Frach, Roland, Kibies, Patrick, Böttcher, Saraphina, Pongratz, Tim, Strohfeldt, Steven, Kurrmann, Simon, Koehler, Joerg, Hofmann, Martin, Kremer, Werner, Kalbitzer, Hans Robert, Reiser, Oliver

, Horinek, Dominik

and Kast, Stefan M. (2016) The Chemical Shift Baseline for High-Pressure NMR Spectra of Proteins. Angewandte Chemie International Edition 55 (30), pp. 8757-8760. Fulltext not available.

Bošković, Perica, Sokol, Vesna

, Touraud, Didier, Prkić, Ante

and Giljanović, Josipa (2016) The Nanostructure Studies of Surfactant-Free-Microemulsions in Fragrance Tinctures. Acta Chimica Slovenica 63 (1), pp. 138-143. Fulltext not available.

Kovalska, Vladyslava, Chernii, Svitlana, Losytskyy, Mykhaylo, Dovbii, Yan, Tretyakova, Iryna, Czerwieniec, Rafal

, Chernii, Victor, Yarmoluk, Sergiy and Volkov, Sergiy (2016) β-ketoenole dyes: Synthesis and study as fluorescent sensors for protein amyloid aggregates. Dyes and Pigments 132, pp. 274-281. Fulltext not available.

2015

Feldmeier, Christian, Bartling, Hanna, Magerl, Kathrin and Gschwind, R. M.

(2015) LED-Illuminated NMR Studies of Flavin-Catalyzed Photooxidations Reveal Solvent Control of the Electron-Transfer Mechanism. Angew. Chem. Int. Ed. 54 (4), pp. 1347-1351. Fulltext not available.

Klamt, A.

, Moya, C.

and Palomar, J. (2015) A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach. Journal of Chemical Theory and Computation 11 (9), pp. 4220-4225. Fulltext not available.

Gneuß, Timo, Leitl, Markus J., Finger, Lars H.

, Yersin, Hartmut

and Sundermeyer, Jörg (2015) A new class of deep-blue emitting Cu(i) compounds – effects of counter ions on the emission behavior. Dalton Transactions 44 (46), pp. 20045-20055. Fulltext not available.

Klamt, Andreas

and Diedenhofen, Michael (2015) Calculation of Solvation Free Energies with DCOSMO-RS. The Journal of Physical Chemistry A 119 (21), pp. 5439-5445. Fulltext not available.

Guenther, Manuel Ingo, Weidner, Norbert, Müller, Rainer

and Blesch, Armin

(2015) Cell-seeded alginate hydrogel scaffolds promote directed linear axonal regeneration in the injured rat spinal cord. Acta Biomaterialia 27, pp. 140-150. Fulltext not available.

Donets, Sergii

, Pershin, Anton and Baeurle, Stephan A. (2015) Computation of full polymer-based photovoltaic nanodevices using a parametrized field-based multiscale solar-cell approach. Organic Electronics 22, pp. 216-228. Fulltext not available.

Schöttl, Sebastian, Touraud, Didier, Kunz, Werner

, Zemb, Thomas and Horinek, Dominik

(2015) Consistent definitions of "the interface" in surfactant-free micellar aggregates. Colloids and Surfaces A: Physicochemical and Engineering Aspects 480, pp. 222-227. Fulltext not available.

Borghi, Riccardo and Weniger, Ernst Joachim (2015) Convergence analysis of the summation of the factorially divergent Euler series by Padé approximants and the delta transformation. Applied Numerical Mathematics 94, pp. 149-178. Fulltext not available.

Graf, Marion, Gothe, Yvonne, Metzler‐Nolte, Nils

, Czerwieniec, Rafał

and Sünkel, Karlheinz (2015) Cyclometalated Iridium(III) Complexes Containing Semicarbazone Ligands: Synthesis, Characterization, Photophysical and Biological Studies. Zeitschrift für anorganische und allgemeine Chemie 641 (10), pp. 1798-1802. Fulltext not available.

Richter, C., Schneider, C., Quick, M. T., Volz, P., Mahrwald, R., Hughes, J., Dick, B.

, Alexiev, U. and Ernsting, N. P. (2015) Dual-fluorescence pH probe for bio-labelling. Physical Chemistry Chemical Physics 17 (45), pp. 30590-30597. Fulltext not available.

Suppan, Gottfried, Ruehrig, Manfred, Kanitz, Andreas and Gores, Heiner J. (2015) Electroplating Dysprosium from IL-Based Solutions: A Promising Electrochemical Step to Produce Stronger High Performance Nd(Dy)-Fe-B Sintered Magnets. Journal of The Electrochemical Society 162 (8), D382-D388. Fulltext not available.

Maderlehner, Sebastian, Leitl, Markus J., Yersin, Hartmut

and Pfitzner, Arno

(2015) Halocuprate(i) zigzag chain structures with N-methylated DABCO cations – bright metal-centered luminescence and thermally activated color shifts. Dalton Transactions 44 (44), pp. 19305-19313. Fulltext not available.

Pentlehner, D. and Slenczka, A. (2015) Helium induced fine structure in the electronic spectra of anthracene derivatives doped into superfluid helium nanodroplets. The Journal of Chemical Physics 142 (1). Fulltext not available.

Usvyat, Denis

(2015) High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane. The Journal of Chemical Physics 143 (10). Fulltext not available.

Eiberweiser, Andreas, Nazet, Andreas, Hefter, Glenn

and Buchner, Richard

(2015) Ion Hydration and Association in Aqueous Potassium Phosphate Solutions. Journal of Physical Chemistry B 119 (16), pp. 5270-5281. Fulltext not available.

Cruz, Gustavo N., Lima, Filipe S.

, Dias, Luís G.

, El Seoud, Omar A., Horinek, Dominik

, Chaimovich, Hernan

and Cuccovia, Iolanda M. (2015) Molecular Dynamics Simulations of the Initial-State Predict Product Distributions of Dediazoniation of Aryldiazonium in Binary Solvents. The Journal of Organic Chemistry 80 (17), pp. 8637-8642. Fulltext not available.

Moreno, Nicolas, Buchner, Richard

and Vargas, Edgar F.

(2015) Partial molar volume and isentropic compressibility of symmetrical and asymmetrical quaternary ammonium bromides in aqueous solution. Journal of Chemical Thermodynamics 87, pp. 103-109. Fulltext not available.

Usvyat, Denis

, Maschio, Lorenzo

and Schütz, Martin (2015) Periodic local MP2 method employing orbital specific virtuals. The Journal of Chemical Physics 143 (10). Fulltext not available.

Presselt, Martin, Dehaen, Wim, Maes, Wouter

, Klamt, Andreas

, Martinez, Todd, Beenken, Wichard J. D. and Kruk, Mikalai (2015) Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility. Phys.Chem.Chem.Phys. 17, pp. 14096-14106.

Sansone, Giuseppe

, Civalleri, Bartolomeo

, Usvyat, Denis

, Toulouse, Julien

, Sharkas, Kamal and Maschio, Lorenzo

(2015) Range-separated double-hybrid density-functional theory applied to periodic systems. The Journal of Chemical Physics 143 (10). Fulltext not available.

Hofmann, Matthias J. and Koelsch, Patrick (2015) Retrieval of complex χ(2) parts for quantitative analysis of sum-frequency generation intensity spectra. The Journal of Chemical Physics 143 (13). Fulltext not available.

Loschen, Christoph and Klamt, Andreas

(2015) Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering. Journal of Pharmacy and Pharmacology 67 (6), pp. 803-811. Fulltext not available.

Kowalski, Konrad, Karpowicz, Rafał

, Mlostoń, Grzegorz, Miesel, Dominique, Hildebrandt, Alexander

, Lang, Heinrich, Czerwieniec, Rafał

and Therrien, Bruno (2015) Synthesis and (spectro)electrochemistry of mixed-valent diferrocenyl–dihydrothiopyran derivatives. Dalton Transactions 44 (13), pp. 6268-6276. Fulltext not available.

Sonnleitner, Thomas, Turton, D. A., Hefter, Glenn

, Ortner, A., Waselikowski, S., Walther, M., Wynne, K.

and Buchner, Richard

(2015) Ultra-Broadband Dielectric and Optical Kerr-Effect Study of the Ionic Liquids Ethyl and Propylammonium Nitrate. The Journal of Physical Chemistry B 119 (29), pp. 8826-8841. Fulltext not available.

Boskovic, Perica, Sokol, Vesna

, Zemb, Thomas, Touraud, Didier and Kunz, Werner

(2015) Weak Micelle-Like Aggregation in Ternary Liquid Mixtures as Revealed by Conductivity, Surface Tension, and Light Scattering. Journal of Physical Chemistry B 119 (30), pp. 9933-9939. Fulltext not available.

2014

Martinez-Casado, Ruth, Usvyat, Denis

, Maschio, Lorenzo

, Mallia, Giuseppe

, Casassa, Silvia

, Ellis, John, Schütz, Martin and Harrison, Nicholas M.

(2014) Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100). Physical Review B 89 (20). Fulltext not available.

Prokhorov, Anton M., Hofbeck, Thomas, Czerwieniec, Rafal

, Suleymanova, Alfiya F.

, Kozhevnikov, Dmitry N. and Yersin, Hartmut

(2014) Brightly Luminescent Pt(II) Pincer Complexes with a Sterically Demanding Carboranyl-Phenylpyridine Ligand: A New Material Class for Diverse Optoelectronic Applications. Journal of the American Chemical Society 136 (27), pp. 9637-9642. Fulltext not available.

Klamt, Andreas

(2014) Comment on “An Improvement to COSMO-SAC for Predicting Thermodynamic Properties”. Industrial & Engineering Chemistry Research 53 (21), p. 8935. Fulltext not available.

Eiblmeier, Josef, Dankesreiter, Stephan, Pfitzner, Arno

, Schmalz, Gottfried, Kunz, Werner

and Kellermeier, Matthias (2014) Crystallization of mixed alkaline-earth carbonates in alkaline silica solutions. Crystal Growth & Design 14 (12), pp. 6177-6188. Fulltext not available.

Eiblmeier, Josef, Dankesreiter, S., Pfitzner, Arno

, Schmalz, G., Kunz, Werner

and Kellermeier, Matthias (2014) Crystallization of mixed alkaline-earth carbonates in alkaline silica solutions at high pH. Cryst. Growth & Design 14, pp. 6177-6188.

Tiddy, Gordon J.T., Durand, Alain, Solans, Conxita

, Kunz, Werner

and Rodríguez-Abreu, Carlos

(2014) Editorial. Colloids and Surfaces A: Physicochemical and Engineering Aspects 458, pp. 1-2. Fulltext not available.

Rengstl, Doris, Kraus, Birgit, Van Vorst, Matthew, Elliot, Gloria D. and Kunz, Werner

(2014) Effect of choline carboxylate ionic liquids on biological membranes. Colloids and Surfaces, B: Biointerfaces 123, pp. 575-581. Fulltext not available.

Marovic, Danijela

, Tarle, Zrinka

, Hiller, Karl Anton, Müller, Rainer

, Ristic, Mira

, Rosentritt, Martin, Skrtic, Drago and Schmalz, Gottfried (2014) Effect of silanized nanosilica addition on remineralizing and mechanical properties of experimental composite materials with amorphous calcium phosphate. Clinical Oral Investigations 18 (3), pp. 783-792. Fulltext not available.

Andersson, M. P.

, Bennetzen, M. V., Klamt, A.

and Stipp, S. L. S

(2014) First-Principles Prediction of Liquid/Liquid Interfacial Tension. Journal of Chemical Theory and Computation 10 (8), pp. 3401-3408. Fulltext not available.

Mazur, Kamila, Buchner, Richard

, Bonn, Mischa

and Hunger, Johannes

(2014) Hydration of Sodium Alginate in Aqueous Solution. Macromolecules 47 (2), pp. 771-776. Fulltext not available.

Loibl, Stefan and Schütz, Martin (2014) Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals. The Journal of Chemical Physics 141 (2). Fulltext not available.

Lima, Filipe S.

, Chaimovich, Hernan

, Cuccovia, Iolanda M.

and Horinek, Dominik

(2014) Molecular Dynamics Shows That Ion Pairing and Counterion Anchoring Control the Properties of Triflate Micelles: A Comparison with Triflate at the Air/Water Interface. Langmuir 30 (5), pp. 1239-1249. Fulltext not available.

Marcus, Julien, Müller, Martina, Nistler, Josef, Touraud, Didier and Kunz, Werner

(2014) Nano-droplet formation in water/ethanol or isopropanol/mosquito repellent formulations. Colloids and Surfaces, A: Physicochemical and Engineering Aspects 458, pp. 3-9. Fulltext not available.

Pershin, Anton, Donets, Sergii

and Baeurle, Stephan A. (2014) Performance enhancement of block-copolymer solar cells through tapering the donor–acceptor interface: A multiscale study. Polymer 55 (6), pp. 1507-1513. Fulltext not available.

Graf, Marion, Gothe, Yvonne, Metzler-Nolte, Nils

, Czerwieniec, Rafał

and Sünkel, Karlheinz (2014) Photophysical and biological characterization of new cationic cyclometalated M(III) complexes of rhodium and iridium. Journal of Organometallic Chemistry 765, pp. 46-52. Fulltext not available.

Bittermann, Kai, Spycher, Simon

, Endo, Satoshi

, Pohler, Larissa, Huniar, Uwe, Goss, Kai-Uwe and Klamt, Andreas

(2014) Prediction of Phospholipid–Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic. The Journal of Physical Chemistry B 118 (51), pp. 14833-14842. Fulltext not available.

Loschen, Christoph and Klamt, Andreas

(2014) Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS. Industrial & Engineering Chemistry Research 53 (28), pp. 11478-11487. Fulltext not available.

Reinisch, Jens and Klamt, Andreas

(2014) Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set. Journal of Computer-Aided Molecular Design 28 (3), pp. 169-173. Fulltext not available.

Kunz, Daniel A., Leitl, Markus J., Schade, Lukas, Schmid, Jasmin, Bojer, Beate, Schwarz, Ulrich T., Ozin, Geoffrey A., Yersin, Hartmut

and Breu, Josef

(2014) Quasi-epitaxial Growth of [Ru(bpy)3]2+by Confinement in Clay Nanoplatelets Yields Polarized Emission. Small 11 (7), pp. 792-796. Fulltext not available.

Beck Erlach, Markus, Koehler, Joerg, Moeser, Beate, Horinek, Dominik

, Kremer, Werner and Kalbitzer, Hans Robert (2014) Relationship between Nonlinear Pressure-Induced Chemical Shift Changes and Thermodynamic Parameters. The Journal of Physical Chemistry B 118 (21), pp. 5681-5690. Fulltext not available.

Schweikl, Helmut, Hiller, Karl-Anton, Carl, Ulrich, Schweiger, R., Eidt, A., Ruhl, Stefan

, Müller, Rainer

and Schmalz, Gottfried (2014) Salivary protein adsorption and Streptococccus gordonii adhesion to dental material surfaces. Dental Materials 29 (10), pp. 1080-1089. Fulltext not available.

Kowalski, Konrad, Szczupak, Łukasz

, Skiba, Joanna, Abdel-Rahman, Obadah S.

, Winter, Rainer F., Czerwieniec, Rafał

and Therrien, Bruno (2014) Synthesis, Structure, and Spectroelectrochemistry of Ferrocenyl–Meldrum’s Acid Donor–Acceptor Systems. Organometallics 33 (18), pp. 4697-4705. Fulltext not available.

Moeser, Beate and Horinek, Dominik

(2014) Unified Description of Urea Denaturation: Backbone and Side Chains Contribute Equally in the Transfer Model. The Journal of Physical Chemistry B 118 (1), pp. 107-114. Fulltext not available.

2013

Hartl, Robert, Fleischmann, Matthias, Gschwind, Ruth Maria

, Winter, M. and Gores, H. J. (2013) A Liquid Inorganic Electrolyte Showing an Unusually High Lithium Ion Transference Number: A Concentrated Solution of LiAlCl4 in Sulfur Dioxide. Energies 6 (9), pp. 4448-4464.

Hofbeck, Thomas (2013) Radiative und nicht-radiative Desaktivierung von OLED-relevanten Ir(III)- und Pt(II)-Komplexen. PhD, Universität Regensburg.

Schwierz, Nadine, Horinek, Dominik

and Netz, Roland R. (2013) Anionic and Cationic Hofmeister Effects on Hydrophobic and Hydrophilic Surfaces. Langmuir 29 (8), pp. 2602-2614. Fulltext not available.

Klein, Regina, Kellermeier, Matthias, Touraud, Didier, Mueller, Eva and Kunz, Werner

(2013) Choline alkylsulfates - New promising green surfactants. Journal of Colloid and Interface Science 392, pp. 274-280. Fulltext not available.

Zhang, Xin-Xing

, Liang, Min, Hunger, Johannes

, Buchner, Richard

and Maroncelli, Mark (2013) Dielectric Relaxation and Solvation Dynamics in a Prototypical Ionic Liquid + Dipolar Protic Liquid Mixture: 1-Butyl-3-Methylimidazolium Tetrafluoroborate + Water. Journal of Physical Chemistry B 117, pp. 15356-15368. Fulltext not available.

Sonnleitner, Thomas, Nikitina, Viktoriya

, Nazet, Andreas and Buchner, Richard

(2013) Do H-Bonds Explain Strong Ion Aggregation in Ethylammonium Nitrate + Acetonitrile Mixtures? Physical Chemistry Chemical Physics 15 (42), pp. 18445-18452.

Eiblmeier, Josef, Kellermeier, Matthias, Rengstl, Doris, García-Ruiz, Juan Manuel and Kunz, Werner

(2013) Effect of bulk pH and supersaturation on the growth behavior of silica biomorphs in alkaline solutions. CrystEngComm 15 (1), pp. 43-53. Fulltext not available.

Pentlehner, D. and Slenczka, Alkwin (2013) Electronic spectroscopy of 9,10-dichloroanthracene inside helium droplets. The Journal of Chemical Physics 138, 024313.

Rahman, H. M. A., Hefter, Glenn

and Buchner, Richard

(2013) Hydrophilic and Hydrophobic Hydration of Sodium Propanoate and Sodium Butanoate in Aqueous Solution. Journal of Physical Chemistry B 117 (7), pp. 2142-2152. Fulltext not available.

Pentlehner, Dominik, Nielsen, Jens H.

, Slenczka, Alkwin, Mølmer, Klaus and Stapelfeldt, Henrik (2013) Impulsive Laser Induced Alignment of Molecules Dissolved in Helium Nanodroplets. Physical Review Letters 110 (9). Fulltext not available.

Rengstl, Doris, Diat, Oliver, Klein, Regina and Kunz, Werner

(2013) Influence of Chain Length and Double Bond on the Aqueous Behavior of Choline Carboxylate Soaps. Langmuir 29 (8), pp. 2506-2519. Fulltext not available.

Klamt, Andreas

, Reinisch, Jens, Eckert, Frank, Graton, J. and Le Questel, J.-Y.

(2013) Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities. Physical Chemistry Chemical Physics 15, pp. 7147-7154.

Graf, Marion, Sünkel, Karlheinz, Czerwieniec, Rafał

and Böttcher, Hans-Christian (2013) Luminescent diiridium(III) complex with a bridging biuretato ligand in unprecedented N,N′:O,O′ coordination. Journal of Organometallic Chemistry 745-746, pp. 341-346. Fulltext not available.

Ferreira, Rui

, Garcia, Helga, Sousa, Andreia

, Freire, Carmen

, Silvestre, Armando

, Kunz, Werner

, Rebelo, Luis

and Pereira, Christina (2013) Microwave Assisted Extraction of betulin from birch outer bark. RSC Advances 3 (44), pp. 21285-21288. Fulltext not available.

Diat, Oliver, Klossek, Michael, Touraud, Didier, Deme, Bruno

, Grillo, Isabelle

, Kunz, Werner

and Zemb, Thomas (2013) Octanol-rich and water-rich domains in dynamic equilibrium in the pre-ouzo region of ternary systems containing a hydrotrope. Journal of Applied Crystallography 46 (6), pp. 1665-1669. Fulltext not available.

Krienke, Hartmut, Ahn-Ercan, Gudrun and Maurer, Alexander (2013) On the Influence of Molecular Structure on the Conductivity of Electrolyte Solutions – Sodium Chloride in Dioxane–Water Mixtures. Zeitschrift für Physikalische Chemie 227 (2-3), pp. 285-302. Fulltext not available.

Krienke, (2013) On the influence of molecular structure on the conductivity of electrolyte solutions - sodium nitrate in water. Condensed Matter Physics 16 (4), p. 43006. Fulltext not available.

Peter, Emanuel, Dick, Bernhard

and Baeurle, Stephan A. (2013) Regulatory mechanism of the light‐activable allosteric switch LOV–TAP for the control of DNA binding: A computer simulation study. Proteins: Structure, Function, and Bioinformatics 81 (3), pp. 394-405. Fulltext not available.

Malberg, Jennifer, Lupton, Elizabeth, Schnöckelborg, Eva-Maria, de Bruin, Bas

, Sutter, Jörg, Meyer, Karsten

, Hartl, František and Wolf, Robert

(2013) Synthesis and Electronic Structure of Dissymmetrical, Naphthalene-Bridged Sandwich Complexes [Cp′Fe(μ-C10H8)MCp*]x (x = 0, +1; M = Fe, Ru; Cp′ = η5-C5H2-1,2,4-tBu3; Cp* = η5-C5Me5). Organometallics 32 (20), pp. 6040-6052. Fulltext not available.

Hacioglu, Serife O., Toksabay, Sinem, Sendur, Merve and Toppare, Levent (2013) Synthesis and electrochromic properties of triphenylamine containing copolymers: Effect of π-bridge on electrochemical properties. Journal of Polymer Science Part A: Polymer Chemistry 52 (4), pp. 537-544. Fulltext not available.

2012

Avola, Sabine (2012) Salt effects in hydrothermal synthesis. PhD, Universität Regensburg.

Loibl, Stefan and Schütz, Martin (2012) NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals. Journal of Chemical Physics 137, 084107.

Abd ur Rahman, Hafiz Muhammad (2012) Dielectric spectroscopy of the hydration of organic anions as models for anionic residues of biomolecules. PhD, Universität Regensburg.

Stage, Christiane (2012) Summenfrequenz-Spektroskopie: Untersuchungen zu ionenspezifischen Effekten und Entwicklung eines ortsauflösenden
Verfahrens. PhD, Universität Regensburg.

Wälz, Gero, Kats, Daniel

, Usvyat, Denis

, Korona, Tatiana

and Schütz, Martin (2012) Application of Hermitian time-dependent coupled-cluster responseAnsätzeof second order to excitation energies and frequency-dependent dipole polarizabilities. Physical Review A 86 (5). Fulltext not available.

Loschen, Christoph and Klamt, Andreas

(2012) COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents. Industrial & Engineering Chemistry Research 51 (43), pp. 14303-14308. Fulltext not available.

Klamt, Andreas

, Thormann, Michael, Wichmann, Karin and Tosco, Paolo

(2012) COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles. Journal of Chemical Information and Modeling 52 (8), pp. 2157-2164. Fulltext not available.

Thormann, Michael, Klamt, Andreas

and Wichmann, Karin (2012) COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities. Journal of Chemical Information and Modeling 52 (8), pp. 2149-2156. Fulltext not available.

Klamt, Andreas

(2012) Comment on “Comparison of the a Priori COSMO-RS Models and Group Contribution Methods: Original UNIFAC, Modified UNIFAC(Do), and Modified UNIFAC(Do) Consortium”. Industrial & Engineering Chemistry Research 51 (41), pp. 13538-13540. Fulltext not available.

Hunger, J.

, Tielrooij, K.-J., Buchner, Richard

, Bonn, M.

and Bakker, H. (2012) Complex Formation in Aqueous Trimethylamine-N-oxide (TMAO) Solutions. Journal of Physical Chemistry B 116 (16), pp. 4783-4795. Fulltext not available.

Buchner, Richard

, Salamanca, Yina P.

, Blanco, Luis H. and Vargas, Edgar F.

(2012) Electrical Conductivity Studies of Tetraalkylammonium Bromides in Aqueous Solutions at Several Temperatures. Journal of Chemical & Engineering Data 57 (8), pp. 2203-2010. Fulltext not available.

Kellermeier, Matthias, Eiblmeier, Josef, Melero-García, Emilio, Pretzl, Melanie, Fery, Andreas and Kunz, Werner

(2012) Evolution and Control of Complex Curved Form in Simple Inorganic Precipitation Systems. Crystal Growth & Design 12 (7), pp. 3647-3655. Fulltext not available.

Buchner, Richard and Rahman, H. M. A.

(2012) Hydration and Sodium-ion Binding of Trifluoroacetate in Aqueous Solution. Journal of Molecular Liquids : J. Mol. Liq. 176, pp. 93-100. Fulltext not available.

Hunger, J.

, Sonnleitner, Thomas, Liu, Liyuan, Buchner, Richard

, Bonn, M.

and Bakker, H. J. (2012) Hydrogen-Bond Dynamics in a Protic Ionic Liquid: Evidence of Large-Angle Jumps. Journal of Physical Chemistry Letters 3 (20), pp. 3034-3038. Fulltext not available.

Simbeck, Tobias, Hammer, Michael Maximilian, Thomaier, Stefan, Stock, Christoph, Riedl, Edmund and Gores, Heiner Jakob (2012) Kinetics of adsorption of poly(vinylimidazole) (PVI) onto copper surfaces investigated by quartz crystal microbalance studies. Journal of Solid State Electrochemistry 16 (11), pp. 3467-3472. Fulltext not available.

Kellermeier, Matthias, Melero-García, Emilio, Kunz, Werner

and García-Ruiz, Juan Manuel (2012) Local autocatalytic co-precipitation phenomena in self-assembled silica-carbonate materials. Journal of Colloid and Interface Science 380 (1), pp. 1-7. Fulltext not available.

Klee, Andreas, Prevost, Sylvain

, Kunz, Werner

, Schweins, Ralf, Kiefer, Klaus

and Gradzielski, Michael (2012) Magnetic microemulsions based on magnetic ionic liquids. Physical Chemistry Chemical Physics 14 (44), pp. 15355-15360.

Pentlehner, Dominik and Slenczka, Alkwin (2012) Microsolvation of anthracene inside superfluid helium nanodroplets. Molecular Physics 110 (15-16), pp. 1933-1940. Fulltext not available.

Schwierz, Nadine, Horinek, Dominik

, Liese, Susanne, Pirzer, Tobias

, Balzer, Bizan N., Hugel, Thorsten

and Netz, Roland R. (2012) On the Relationship between Peptide Adsorption Resistance and Surface Contact Angle: A Combined Experimental and Simulation Single-Molecule Study. Journal of the American Chemical Society 134 (48), pp. 19628-19638. Fulltext not available.

Weniger, Ernst Joachim (2012) On the mathematical nature of Guseinov’s rearranged one-range addition theorems for Slater-type functions. Journal of Mathematical Chemistry 50 (1), pp. 17-81. Fulltext not available.

Klamt, Andreas

, Reinisch, Jens, Eckert, Frank, Hellweg, Arnim and Diedenhofen, Michael (2012) Polarization charge densities provide a predictive quantification of hydrogen bond energies. Physical Chemistry, Chemical Physics (14), pp. 955-963.

Reinisch, Jens, Klamt, Andreas

and Diedenhofen, Michael (2012) Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set. Journal of Computer-Aided Molecular Design 26 (5), pp. 669-673. Fulltext not available.

Abramov, Yuriy A., Loschen, Christoph and Klamt, Andreas

(2012) Rational Coformer or Solvent Selection for Pharmaceutical Cocrystallization or Desolvation. Journal of Pharmaceutical Sciences 101 (10), pp. 3687-3697. Fulltext not available.

Peter, Emanuel, Dick, Bernhard

and Baeurle, Stephan A. (2012) Signaling pathway of a photoactivable Rac1‐GTPase in the early stages. Proteins: Structure, Function, and Bioinformatics 80 (5), pp. 1350-1362. Fulltext not available.

Klossek, Michael, Touraud, Didier, Zemb, Thomas and Kunz, Werner

(2012) Structure and Solubility in Surfactant-Free Microemulsions. ChemPhysChem 13 (18), pp. 4116-4119. Fulltext not available.

2011

Klein, Regina (2011) Choline applied as counterion – a strategy for the design of biocompatible surfactants and green ionic liquids. PhD, Universität Regensburg.

Luque, N.B., Woelki, S., Henderson, D. and Schmickler, W. (2011) A model for the electrical double layer combining integral equation techniques with quantum density functional theory. Electrochimica Acta 56 (21), pp. 7298-7302. Fulltext not available.

Woelki, Stefan, Bari Bhuiyan, Lutful and Henderson, Douglas (2011) Application of the singlet reference interaction site model to the primitive model double layer. Molecular Physics 109 (3), pp. 467-475. Fulltext not available.

Stromeck‐Faderl, Anja, Pentlehner, Dominik, Kensy, Uwe and Dick, Bernhard

(2011) High‐Resolution Electronic Spectroscopy of the BODIPY Chromophore in Supersonic Beam and Superfluid Helium Droplets. ChemPhysChem 12 (10), pp. 1969-1980. Fulltext not available.

Cho, Chul-Woong

, Preiss, Ulrich, Jungnickel, Christian

, Stolte, Stefan

, Arning, Jürgen, Ranke, Johannes

, Klamt, Andreas

, Krossing, Ingo

and Thöming, Jorg (2011) Ionic Liquids: Predictions of Physicochemical Properties with Experimental and/or DFT-Calculated LFER Parameters To Understand Molecular Interactions in Solution. The Journal of Physical Chemistry B 115 (19), pp. 6040-6050. Fulltext not available.

Klein, Regina, Zech, Oliver, Maurer, Eva, Kellermeier, Matthias and Kunz, Werner

(2011) Oligoether Carboxylates: Task-Specific Room-Temperature Ionic Liquids. Journal of Physical Chemistry B 115 (29), pp. 8961-8969. Fulltext not available.

Reinisch, Jens, Klamt, Andreas

, Eckert, Frank and Diedenhofen, Michael (2011) Prediction of the temperature dependence of a polyether–water mixture using COSMOtherm. Fluid Phase Equilibria 310 (1-2), pp. 7-10. Fulltext not available.

Homeier, Herbert H. H. (2011) Series Prediction based on Algebraic Approximants. ISRN Applied Mathematics 2011.

Kern, Thomas, Monkowius, Uwe

, Zabel, Manfred and Knör, Günther (2011) Synthesis, crystal structure and charge transfer spectra of dinuclear copper(I) complexes bearing 1,2-bis(arylimino)acenaphthene acceptor ligands. Inorganica Chimica Acta 374 (1), pp. 632-636. Fulltext not available.

Eichler, C., Katzur, V., Scheideler, L., Haupt, M., Geis-Gerstorfer, J., Schmalz, Gottfried, Ruhl, Stefan

, Müller, Rainer

and Rupp, F. (2011) The impact of dendrimer-grafted modifications to model silicon surfaces on protein adsorption and bacterial adhesion. Biomaterials 32 (35), pp. 9168-9179. Fulltext not available.

2010

Klamt, Andreas

and Diedenhofen, Michael (2010) Blind prediction test of free energies of hydration with COSMO-RS. Journal of Computer-Aided Molecular Design 24 (4), pp. 357-360. Fulltext not available.

Ho, Junming

, Klamt, Andreas

and Coote, Michelle L. (2010) Comment on the Correct Use of Continuum Solvent Models. The Journal of Physical Chemistry A 114 (51), pp. 13442-13444. Fulltext not available.

Pluhařová, Eva, Vrbka, Luboš and Jungwirth, Pavel

(2010) Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study. The Journal of Physical Chemistry C 114 (17), pp. 7831-7838. Fulltext not available.

Bakó, Imre, Megyes, Tünde, Bálint, Szabolcs, Chihaia, Viorel

, Bellissent-Funel, Marie-Claire, Krienke, Hartmut, Kopf, Andreas and Suh, Soong-Hyuck (2010) Hydrogen bonded network properties in liquid formamide. The Journal of Chemical Physics 132 (1). Fulltext not available.

Lima, Eduardo R.A., Biscaia Jr., Evaristo C., Boström, Mathias

and Tavares, Frederico W. (2010) Ion-specific thermodynamical properties of aqueous proteins. Anais da Academia Brasileira de Ciências 82 (1), pp. 109-126. Fulltext not available.

Fyta, Maria

, Kalcher, Immanuel, Dzubiella, Joachim, Vrbka, Luboš and Netz, Roland R. (2010) Ionic force field optimization based on single-ion and ion-pair solvation properties. The Journal of Chemical Physics 132 (2). Fulltext not available.

Klamt, Andreas

and Diedenhofen, Michael (2010) Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge. Journal of Computer-Aided Molecular Design 24 (6-7), pp. 621-625. Fulltext not available.

Eckert, Frank, Diedenhofen, Michael and Klamt, Andreas

(2010) Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach. Molecular Physics 108 (3-4), pp. 229-241. Fulltext not available.

2009

Vlachy, Nina, Drechsler, Markus

, Touraud, Didier and Kunz, Werner

(2009) Anion specificity influencing morphology in catanionic surfactant mixtures with an excess of cationic surfactant. Comptes Rendus Chimie 12 (1-2), pp. 30-37. Fulltext not available.

Boström, M.

, Lima, E. R. A., Biscaia, E. C., Tavares, F. W., Nostro, P. Lo

, Parsons, D. F.

, Deniz, V. and Ninham, B. W.

(2009) Anion-Specific Partitioning in Two-Phase Finite Volume Systems: Possible Implications for Mechanisms of Ion Pumps. The Journal of Physical Chemistry B 113 (23), pp. 8124-8127. Fulltext not available.

Klamt, Andreas

, Krooshof, Gerard J.P.

and Taylor, Ross (2009) Comment on “Towards the development of theoretically correct liquid activity coefficient models”. The Journal of Chemical Thermodynamics 41 (11), pp. 1312-1313. Fulltext not available.

Bürgers, Ralf, Cariaga, Tashiana, Müller, Rainer

, Rosentritt, Martin, Reischl, Udo, Handel, Gerhard and Hahnel, Sebastian (2009) Effects of aging on surface properties and adhesion of Streptococcus mutans on various fissure sealants. Clinical Oral Investigations 13 (4), pp. 419-426. Fulltext not available.

Dick, Bernhard

(2009) Gradient Projection Method for Constraint Optimization and Relaxed Energy Paths on Conical Intersection Spaces and Potential Energy Surfaces. Journal of Chemical Theory and Computation 5 (1), pp. 116-125. Fulltext not available.

Krienke, Hartmut, Vlachy, Vojko, Ahn-Ercan, Gudrun and Bakó, Imre (2009) Modeling Tetraalkylammonium Halide Salts in Water: How Hydrophobic and Electrostatic Interactions Shape the Thermodynamic Properties. The Journal of Physical Chemistry B 113 (13), pp. 4360-4371. Fulltext not available.

Eckert, Frank, Leito, Ivo, Kaljurand, Ivari

, Kütt, Agnes, Klamt, Andreas

and Diedenhofen, Michael (2009) Prediction of acidity in acetonitrile solution with COSMO‐RS. Journal of Computational Chemistry 30 (5), pp. 799-810. Fulltext not available.

Klamt, Andreas

, Eckert, Frank and Diedenhofen, Michael (2009) Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds. The Journal of Physical Chemistry B 113 (14), pp. 4508-4510. Fulltext not available.

Megyes, Tünde, Bálint, Szabolcs, Peter, Emanuel, Grósz, Tamás, Bakó, Imre, Krienke, Hartmut and Bellissent-Funel, Marie-Claire (2009) Solution Structure of NaNO3 in Water: Diffraction and Molecular Dynamics Simulation Study. The Journal of Physical Chemistry B 113 (13), pp. 4054-4064. Fulltext not available.

Horinek, Dominik

, Herz, Alexander, Vrbka, Lubos, Sedlmeier, Felix, Mamatkulov, Shavkat I. and Netz, Roland R. (2009) Specific ion adsorption at the air/water interface: The role of hydrophobic solvation. Chemical Physics Letters 479 (4-6), pp. 173-183. Fulltext not available.

Mason, Philip E., Dempsey, Christopher E., Vrbka, Luboš, Heyda, Jan

, Brady, John W. and Jungwirth, Pavel

(2009) Specificity of Ion−Protein Interactions: Complementary and Competitive Effects of Tetrapropylammonium, Guanidinium, Sulfate, and Chloride Ions. The Journal of Physical Chemistry B 113 (10), pp. 3227-3234. Fulltext not available.

Buergers, Ralf, Hahnel, Sebastian, Reischl, Udo, Mueller, Rainer

, Rosentritt, Martin, Handel, Gerhard and Behr, Michael (2009) Streptococcal adhesion to various luting systems and the role of mixing errors. Acta Odontologica Scandinavica 67 (3), pp. 139-145. Fulltext not available.

2008

Baeurle, Stephan Alexander (2008) Molekulardynamik im erweiterten Phasenraum. Diplomarbeit, Universität Regensburg.

Svoboda, J., König, B., Sadeghian, K. and Schütz, M. (2008) 2´-Oxoethyl Flavin Revisited. Z. Naturforsch. 63b, 47 - 54. Fulltext not available.

Woelki, Stefan, Kohler, Hans-Helmut and Krienke, Hartmut (2008) A Singlet Reference Interation Site Model Theory for Solid/Liquid Interfaces Part II: Electrical Double Layers. The Journal of Physical Chemistry B 112 (11), pp. 3365-3374. Fulltext not available.

Müller, Rainer

, Ruhl, Stefan

, Hiller, Karl-Anton, Schmalz, Gottfried and Schweikl, Helmut (2008) Adhesion of eukaryotic cells and Staphylococcus aureus to silicon model surfaces. Journal of Biomedical Materials Research, Part A 84A (3), pp. 817-827. Fulltext not available.

Klamt, Andreas

, Huniar, Uwe, Spycher, Simon

and Keldenich, Jörg (2008) COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles. The Journal of Physical Chemistry B 112 (38), pp. 12148-12157. Fulltext not available.

Lima, E. R. A., Boström, M., Horinek, Dominik

, Netz, R. R., Biscaia, E. C.

, Kunz, Werner and Tavares, F. W. (2008) Co-Ion and Ion Competition Effects: Ion Distributions Close to a Hydrophobic Solid Surface in Mixed Electrolyte Solutions. Langmuir 24 (8), pp. 3944-3948. Fulltext not available.

Klamt, Andreas

(2008) Comments on “Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries”. Industrial & Engineering Chemistry Research 47 (3), pp. 987-988. Fulltext not available.

Bauer, R., Finkenzeller, Walter J., Bogner, U., Thompson, M. E.

and Yersin, Hartmut

(2008) Matrix influence on the OLED emitter Ir(btp)₂(acac) in polymetric host materials - Studies by persistent spectral hole burning. Organic Electronics 9 (5), pp. 641-648. Fulltext not available.

Starukhin, Aleksander, Kruk, Mikalai and Czerwieniec, Rafal

(2008) Observation of the distorted form of Pd-porphin in single site spectra at low temperatures. Journal of Luminescence 128 (3), pp. 531-536. Fulltext not available.

Weniger, Ernst Joachim (2008) On the analyticity of Laguerre series. Journal of Physics A: Mathematical and Theoretical 41 (42), p. 425207. Fulltext not available.

MacDonald, Stuart M., Opallo, Marcin

, Klamt, Andreas

, Eckert, Frank and Marken, Frank

(2008) Probing carboxylate Gibbs transfer energies via liquid|liquid transfer at triple phase boundary electrodes: ion-transfer voltammetry versus COSMO-RS predictions. Physical Chemistry Chemical Physics 10 (26), p. 3925. Fulltext not available.

Vlachy, Nina, Drechsler, Markus

, Verbavatz, J. M., Touraud, Didier and Kunz, Werner

(2008) Role of the surfactant headgroup on the counterion specificity in the micelle-to-vesicle transition through salt addition. Journal of Colloid and Interface Science 319 (2), pp. 542-548. Fulltext not available.

Lund, Mikael

, Vrbka, Luboš and Jungwirth, Pavel

(2008) Specific Ion Binding to Nonpolar Surface Patches of Proteins. Journal of the American Chemical Society 130 (35), pp. 11582-11583. Fulltext not available.

Kruk, Mikalai M., Starukhin, Aleksander S. and Czerwieniec, Rafal

(2008) Temperature-dependent phosphorescence spectra of Pd- and Pt-porphins and their applications. Journal of Porphyrins and Phthalocyanines 12 (11), pp. 1201-1210. Fulltext not available.

Bostrom, M.

, Lima, E. R. A., Tavares, F. W. and Ninham, B. W.

(2008) The influence of ion binding and ion specific potentials on the double layer pressure between charged bilayers at low salt concentrations. The Journal of Chemical Physics 128 (13). Fulltext not available.

2007

Delaney, Tetyana L., Zimin, Denys, Rahm, Michael, Weiss, Dieter

, Wolfbeis, Otto S.

and Mirsky, Vladimir M.

(2007) Capacitive Detection in Ultrathin Chemosensors Prepared by Molecularly Imprinted Grafting Photopolymerization. Analytical Chemistry (including News & Features) 79 (8), pp. 3220-3225. Fulltext restricted.

Englert, Carsten

, Blunk, Torsten, Müller, Rainer

, Schulze, S., Baumer, Julia, Fierlbeck, J., Heid, I., Nerlich, Michael and Hammer, J. (2007) Bonding of articular cartilage utilising a combination of biochemical degradation and surface cross-linking. Arthritis Research & Therapy 9 (3), R47.

Baeurle, S.A. and Nogovitsin, E.A. (2007) Challenging scaling laws of flexible polyelectrolyte solutions with effective renormalization concepts. Polymer 48 (16), pp. 4883-4899. Fulltext not available.

Nöll, Gilbert, Amthor, Stephan, Avola, Manuele, Lambert, Christoph

and Daub, Jörg (2007) Charge Resonance Excitations in 1,3-Bis[di(4-methoxyphenyl)amino]azulene Radical Cations. The Journal of Physical Chemistry C 111 (8), pp. 3512-3516. Fulltext not available.

Glaab, Fabian, Kellermeier, Matthias and Kunz, Werner

(2007) Chiral polymer helices with shape identical to previously reported helical calcium carbonate morphologies. Macromolecular Rapid Communications 28 (9), pp. 1024-1028. Fulltext not available.

Nöll, Gilbert, Avola, Manuele, Lynch, Michelle and Daub, Jörg (2007) Comparison of Alternant and Nonalternant Aromatic Bridge Systems with Respect to Their ET-Properties. The Journal of Physical Chemistry C 111 (7), pp. 3197-3204. Fulltext not available.

Schweiger, Hans-Georg, Multerer, Michael and Gores, Heiner Jakob

(2007) Fast Multichannel Precision Thermometer. IEEE Transactions on Instrumentation and Measurement 56 (5), pp. 2002-2009. Fulltext not available.

Voinescu, Alina-Elena, Touraud, Didier, Lecker, Alois, Pfitzner, Arno

, Kunz, Werner

and Ninham, Barry W.

(2007) Mineralization of CaCO3 in the Presence of Egg White Lysozymeysteine. Langmuir 23 (24), pp. 12269-12274. Fulltext not available.

Voinescu, Alina E., Touraud, Didier, Lecker, Alois, Pfitzner, Arno

, Ninham, Barry W.

and Kunz, Werner

(2007) Mineralization of CaCO₃ in the presence of egg white lysozyme. Langmuir (23(24)), pp. 12269-12274.

Lima, Eduardo R. A., Biscaia, Evaristo C., Boström, Mathias, Tavares, Frederico W. and Prausnitz, John M. (2007) Osmotic Second Virial Coefficients and Phase Diagrams for Aqueous Proteins from a Much-Improved Poisson−Boltzmann Equation. The Journal of Physical Chemistry C 111 (43), pp. 16055-16059. Fulltext not available.

Schemmel, Dominik and Schütz, Martin (2007) Phenol-water1⩽n⩽3 revisited: An ab initio study on the photophysics of these clusters at the level of coupled cluster response theory. The Journal of Chemical Physics 127 (17). Fulltext not available.

Wichmann, Karin, Diedenhofen, Michael and Klamt, Andreas

(2007) Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments. Journal of Chemical Information and Modeling 47 (1), pp. 228-233. Fulltext not available.

Diedenhofen, Michael, Klamt, Andreas

, Marsh, Kenneth and Schäfer, Ansgar (2007) Prediction of the vapor pressure and vaporization enthalpy of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids. Physical Chemistry Chemical Physics 9 (33), p. 4653. Fulltext not available.

Vlaev, Lyubomir, Tavlieva, Mariana and Barthel, Josef (2007) Temperature and Concentration Dependences of the Electrical Conductance, Diffuson and Kinetic Parameters of Sodium Selenite Solutions in Ordinary and Heavy Water. Journal of Solution Chemistry 36 (4), pp. 447-465. Fulltext not available.

Verevkin, Sergey P., Emel'yanenko, Vladimir N. and Klamt, Andreas (2007) Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions. Journal of Chemical & Engineering Data 52 (2), pp. 499-510. Fulltext not available.

2006

Prang, Peter, Müller, Rainer, Eljaouhari, Ahmed, Heckmann, Klaus, Kunz, Werner

, Weber, Thomas, Faber, Cornelius

, Vroemen, Maurice, Bogdahn, Ulrich and Weidner, Norbert (2006) The promotion of oriented axonal regrowth in the injured spinal cord by alginate-based anisotropic capillary hydrogels. Biomaterials 27 (19), pp. 3560-3569. Fulltext restricted.

Apelblat, Alexander, Bešter-Rogač, Marija

, Barthel, Josef and Neueder, Roland (2006) An Analysis of Electrical Conductances of Aqueous Solutions of Polybasic Organic Acids. Benzenehexacarboxylic (Mellitic) Acid and Its Neutral and Acidic Salts. The Journal of Physical Chemistry B 110 (17), pp. 8893-8906. Fulltext not available.

Voinescu, Alina E., Kellermeier, Matthias, Carnerup, Anna M., Larsson, Ann-Kristin, Touraud, Didier, Hyde, Stephen T. and Kunz, Werner (2006) Co-precipitation of silica and alkaline-earth carbonates using TEOS as silica source. Journal of the American Chemical Society : JACS. (Submitted) Fulltext not available.

Voinescu, Alina E., Kellermeier, Matthias, Carnerup, Anna M., Larsson, Ann-Kristin, Touraud, Didier, Hyde, Stephen T. and Kunz, Werner (2006) Co-precipitation of silica and alkaline-earth carbonates using TEOS as silica source. Journal of colloid and interface science. (Submitted) Fulltext not available.

Simonin, Jean-Pierre, Krebs, Stéphane and Kunz, Werner (2006) Inclusion of ion hydration in the MSA-NRTL model for a description of the thermodynamic properties of ionic solutions. Application to the study of aqueous solutions of associating acids. Industrial & engineering chemistry research. (In Press) Fulltext not available.

Thomaier, Stefan and Kunz, Werner (2006) Ionic liquid aggregates in a continuous ionic liquid phase - A new class of colloidal systems. Journal of Molecular Liquids. (In Press) Fulltext not available.

Wahab, Abdul, Mahiuddin, Sekh, Hefter, Glenn and Kunz, Werner (2006) Isentropic compressibility, density, viscosity, and electrical conductivity of aqueous solutions of Mg(OAc)2 and Mg(NO3)2. The Journal of Chemical Engineering Data. (Submitted) Fulltext not available.

Eljaouhari, Ahmed A., Müller, Rainer, Kellermeier, Matthias, Heckmann, Klaus and Kunz, Werner (2006) New Anisitropic Ceramic Materials from Chemically Fixed Dissipative Structures. Langmuir. (Submitted) Fulltext not available.

Rodnikova, M. N., Val’kovskaya, T. M., Barthel, J. and Kayumova, D. B. (2006) On the elasticity of the H-bond network in the aqueous solutions of diamines, diols, and amino alcohols. Russian Journal of Physical Chemistry 80 (3), pp. 483-485. Fulltext not available.

Nöll, Gilbert and Avola, Manuele (2006) Optically induced electron transfer in an N,N,N′,N′‐tetraanisyl‐o‐phenylenediamine radical cation. Journal of Physical Organic Chemistry 19 (4), pp. 238-241. Fulltext not available.

Minofar, Babak, Wahab, Abdul, Mahiuddin, Sekh, Kunz, Werner and Jungwirth, Pavel (2006) Propensity for the air/water interface and ion pairing in magnesium acetate vs. magnesium nitrate solutions: Molecular dynamics simulations and surface tension measurements. The Journal of Physical Chemistry B. (In Press) Fulltext not available.

Queste, Sébastien, Bauduin, Pierre, Touraud, Didier, Kunz, Werner and Aubry, Jean-Marie (2006) Short Chain Glycerol 1-Monoethers – a New Class of Green Solvo-Surfactants, Green Chemistry. Green Chemistry. (Submitted) Fulltext not available.

Kunz, Werner (2006) Specific ion effects in liquids, in biological systems and at interfaces. Pure and applied chemistry. (In Press) Fulltext not available.

Renoncourt, A., Vlachy, N., Bauduin, P., Nicholl, E., Touraud, D., Verbavatz, J. M., Dubois, M., Drechsler, M. and Kunz, W. (2006) Spontaneous Vesicle Formation of an Industrial Single Chain Surfactant at Acidic pH and at Room Temperature. ChemPhysChem. (Submitted) Fulltext not available.

2005

Seitz, Michael, Stempfhuber, Sabine, Zabel, Manfred, Schütz, Martin

and Reiser, Oliver

(2005) Helical Chirality in Pentacoordinate Zinc Complexes - Selective Access to Both Pseudoenantiomers with One Ligand Configuration. Angewandte Chemie International Edition 44 (2), pp. 242-245. Fulltext not available.

Boström, M.

and Ninham, B.W.

(2005) Energy of an ion crossing a low dielectric membrane: the role of dispersion self-free energy. Biophysical Chemistry 114 (2-3), pp. 95-101. Fulltext not available.

Homeier, H. H. H. (2005) On Newton-type Methods with Cubic Convergence. Journal of Computational and Applied Mathematics 176, pp. 425-432. Fulltext not available.

Homeier, H.H.H.

(2005) On Newton-type methods with cubic convergence. Journal of Computational and Applied Mathematics 176 (2), pp. 425-432. Fulltext not available.

Weniger, Ernst Joachim (2005) The Spherical Tensor Gradient Operator. Collection of Czechoslovak Chemical Communications 70 (8), pp. 1225-1271. Fulltext not available.

2004

Straßer, Andreas (2004) Photophysik und Photochemie von Tetraphenylporphyrinkomplexen des Zirconiums und des Hafniums. PhD, Universität Regensburg.

Homeier, H. H. H.

(2004) A modified Newton method with cubic convergence: The multivariate case. Journal of Computational and Applied Mathematics 169, pp. 161-169. Fulltext not available.

Boström, M.

and Ninham, B. W.

(2004) Contributions from Dispersion and Born Self-Free Energies to the Solvation Energies of Salt Solutions. The Journal of Physical Chemistry B 108 (33), pp. 12593-12595. Fulltext not available.

Boström, M.

and Ninham, B. W.

(2004) Dispersion Self-Free Energies and Interaction Free Energies of Finite-Sized Ions in Salt Solutions. Langmuir 20 (18), pp. 7569-7574. Fulltext not available.

Kopf, Andreas and Saalfrank, Peter

(2004) Electron transport through molecules treated by LCAO-MO Green’s functions with absorbing boundaries. Chemical Physics Letters 386 (1-3), pp. 17-24. Fulltext not available.

Angele, Peter, Abke, Jochen, Kujat, R., Faltermeier, H., Schumann, Detlef, Nerlich, Michael, Kinner, B., Englert, Carsten

, Ruszczak, Z., Mehrl, R. and Müller, Rainer

(2004) Influence of different collagen species on physico-chemical properties of crosslinked collagen matrices. Biomaterials 25 (14), pp. 2831-2841. Fulltext not available.

Nasirzadeh, Karamat and Zafarani-Moattar, M.T. (2004) Isopiestic determination of osmotic coefficients and evaluation of vapor pressures for solutions of KI, NH4SCN and KSCN in methanol at 25 °C. Journal of Molecular Liquids 111 (1-3), pp. 7-13. Fulltext not available.

Weniger, Ernst Joachim (2004) Mathematical properties of a new Levin-type sequence transformation introduced by Čı́žek, Zamastil, and Skála. I. Algebraic theory. Journal of Mathematical Physics 45 (3), pp. 1209-1246. Fulltext not available.

Neiss, Christian and Saalfrank, Peter

(2004) Molecular Dynamics Simulation of the LOV2 Domain from Adiantum capillus-veneris. Journal of Chemical Information and Computer Sciences 44 (5), pp. 1788-1793. Fulltext not available.

Feil, T. M. and Homeier, H. H. H. (2004) Programs for the approximation of real and imaginary single- and multi-valued functions by means of Hermite-Padé-approximants. Computer Physics Communications 158, pp. 124-135. Fulltext not available.

Feil, T.M. and Homeier, H.H.H.

(2004) Programs for the approximation of real and imaginary single- and multi-valued functions by means of Hermite–Padé-approximants. Computer Physics Communications 158 (2), pp. 124-135. Fulltext not available.

Losi, Aba

, Kottke, Tilman

and Hegemann, Peter (2004) Recording of Blue Light-Induced Energy and Volume Changes within the Wild-Type and Mutated Phot-LOV1 Domain from Chlamydomonas reinhardtii. Biophysical Journal 86 (2), pp. 1051-1060. Fulltext not available.

Chumaevskii, N.A., Rodnikova, M.N. and Barthel, J. (2004) Some peculiarities of compounds with spatial H-bond network: H2O, H2O2, HOCH2CH2OH. Journal of Molecular Liquids 115 (2-3), pp. 63-67. Fulltext not available.

Fortini, Martina, Berti, Debora

, Baglioni, Piero

and Ninham, Barry W.

(2004) Specific anion effects on the aggregation properties of anionic nucleolipids. Current Opinion in Colloid & Interface Science 9 (1-2), pp. 168-172. Fulltext not available.

Boström, M.

, Williams, D. R. M. and Ninham, B. W.

(2004) Specific ion effects: Role of salt and buffer in protonation of cytochrome c. The European Physical Journal E 13 (3), pp. 239-245. Fulltext not available.

Boström, M.

, Williams, D.R.M. and Ninham, B.W.

(2004) Why the properties of proteins in salt solutions follow a Hofmeister series. Current Opinion in Colloid & Interface Science 9 (1-2), pp. 48-52. Fulltext not available.

2003

Neiß, Christian (2003) Quantenchemische und molekulardynamische Untersuchungen zum Reaktionsmechanismus von Phototropin. PhD, Universität Regensburg.

Homeier, H. H. H.

(2003) A modified Newton method for root finding with cubic convergence. Journal of Computational and Applied Mathematics 157 (1), pp. 227-230. Fulltext not available.

Homeier, H. H. H.

(2003) A modified Newton method for rootfinding with cubic convergence. Journal of Computational and Applied Mathematics 157 (1), pp. 227-230. Fulltext not available.

Abke, Jochen (2003) Verbesserung der Biokompatibilität metallischer Implantate durch kovalente Anbindung einer quervernetzten Kollagenschicht. PhD, Universität Regensburg.

Homeier, H.H.H

(2003) A modified Newton method for rootfinding with cubic convergence. Journal of Computational and Applied Mathematics 157 (1), pp. 227-230. Fulltext not available.

Neiß, Christian and Saalfrank, Peter

(2003) Ab Initio Quantum Chemical Investigation of the First Steps of the Photocycle of Phototropin: A Model Study¶. Photochemistry and Photobiology 77 (1), p. 101. Fulltext not available.

Weniger, E.J and Kirtman, B (2003) Extrapolation methods for improving the convergence of oligomer calculations to the infinite chain limit of quasi-one-dimensional stereoregular polymers. Computers & Mathematics with Applications 45 (1-3), pp. 189-215. Fulltext not available.

Moreira, André G., Baeurle, Stephan A. and Fredrickson, Glenn H. (2003) Global Stationary Phase and the Sign Problem. Physical Review Letters 91 (15). Fulltext not available.

Kottke, Tilman

, Dick, Bernhard

, Fedorov, Roman, Schlichting, Ilme, Deutzmann, Rainer and Hegemann, Peter (2003) Irreversible Photoreduction of Flavin in a Mutated Phot-LOV1 Domain. Biochemistry 42 (33), pp. 9854-9862. Fulltext not available.

Andrianov, I and Saalfrank, P

(2003) Performance of higher order Monte Carlo wave packet methods for surface science problems: A test for photoinduced desorption. Chemical Physics Letters 367 (3-4), pp. 455-462. Fulltext not available.

Neiss, Christian, Saalfrank, Peter

, Parac, Maja and Grimme, Stefan (2003) Quantum Chemical Calculation of Excited States of Flavin-Related Molecules. The Journal of Physical Chemistry A 107 (1), pp. 140-147. Fulltext not available.

Abe, Atsutoshi, Yamashita, Koichi and Saalfrank, Peter (2003) STM and laser-driven atom switch: An open-system density-matrix study of H/Si(100). Physical Review B 67 (23). Fulltext not available.

2002

Bešter-Rogač, M., Tomšič, M.

, Barthel, J., Neueder, R. and Apelblat, A. (2002) UNSPECIFIED Journal of Solution Chemistry 31 (1), pp. 1-18. Fulltext not available.

Tomšič, M.

, Bešter-Rogač, M.

, Jamnik, A., Neueder, R. and Barthel, J. (2002) UNSPECIFIED Journal of Solution Chemistry 31 (1), pp. 19-31. Fulltext not available.

Weniger, Ernst Joachim (2002) Addition theorems as three‐dimensional Taylor expansions. II.Bfunctions and other exponentially decaying functions. International Journal of Quantum Chemistry 90 (1), pp. 92-104. Fulltext not available.

Nest, Mathias and Saalfrank, Peter

(2002) Open-system density matrix description of femtosecond laser desorption of electronically and vibrationally relaxing adsorbates: Single- and two-pulse scenarios. The Journal of Chemical Physics 116 (16), pp. 7189-7199. Fulltext not available.

Jentschura, U D, Gies, H, Valluri, S R, Lamm, D R and Weniger, E J (2002) QED effective action revisited. Canadian Journal of Physics 80 (3), pp. 267-284. Fulltext not available.

Chumaevskii, N.A., Rodnikova, M.N., Barthel, J., Solntzev, K.A., Sirotkin, D.A. and Gogvadze, G.V. (2002) Raman spectroscopic study on the nature of weak components of the water stretching band. Journal of Molecular Liquids 100 (1), pp. 41-45. Fulltext not available.

Fischer, R., Richardi, J., Fries, P. H. and Krienke, H. (2002) The solvation of ions in acetonitrile and acetone. II. Monte Carlo simulations using polarizable solvent models. The Journal of Chemical Physics 117 (18), pp. 8467-8478. Fulltext not available.

Corriol, Cécile, Darling, George R.

, Holloway, Stephen, Brenig, Wilhelm, Andrianov, Ivan, Klamroth, Tillmann and Saalfrank, Peter

(2002) Theory of electron stimulated desorption and dissociation of CO at transition metals. The Journal of Chemical Physics 117 (9), pp. 4489-4498. Fulltext not available.

2001

Evers, F., Giraud-Girard, J., Grimme, S., Manz, J., Monte, C., Oppel, M.

, Rettig, W., Saalfrank, P.

and Zimmermann, P. (2001) Absorption and Fluorescence Excitation Spectra of 9-(N-carbazolyl)-anthracene: Effects of Intramolecular Vibrational Redistribution and Diabatic Transitions Involving Electron Transfer. The Journal of Physical Chemistry A 105 (12), pp. 2911-2924. Fulltext not available.

Nest, Mathias and Saalfrank, Peter

(2001) Dissipation in anharmonic molecular systems: beyond the linear coupling limit. Chemical Physics 268 (1-3), pp. 65-78. Fulltext not available.

Weniger, Ernst Joachim (2001) Irregular input data in convergence acceleration and summation processes: General considerations and some special Gaussian hypergeometric series as model problems. Computer Physics Communications 133 (2-3), pp. 202-228. Fulltext not available.

Bender, Carl M. and Weniger, Ernst Joachim (2001) Numerical evidence that the perturbation expansion for a non-Hermitian PT-symmetric Hamiltonian is Stieltjes. Journal of Mathematical Physics 42 (5), pp. 2167-2183. Fulltext not available.

Klamroth, Tillmann, Saalfrank, Peter

and Höfer, Ulrich

(2001) Open-system density-matrix approach to image-potential dynamics of electrons at Cu(100): Energy- and time-resolved two-photon photoemission spectra. Physical Review B 64 (3). Fulltext not available.

Enderlein, Jörg and Sauer, Markus

(2001) Optimal Algorithm for Single-Molecule Identification with Time-Correlated Single-Photon Counting. The Journal of Physical Chemistry A 105 (1), pp. 48-53. Fulltext not available.

Materzanini, Giuliana, Saalfrank, Peter

and Lindan, Philip J. D. (2001) Quantum size effects in metal films: Energies and charge densities of Pb(111) grown on Cu(111). Physical Review B 63 (23). Fulltext not available.

Chen, Liuping, Groß, Thomas, Krienke, Hartmut and Lüdemann, Hans-Dietrich (2001) T, p-Dependence of the self-diffusion and spin–lattice relaxation in fluid hydrogen and deuterium. Physical Chemistry Chemical Physics 3 (11), pp. 2025-2030. Fulltext not available.

Andrianov, I. and Saalfrank, P.

(2001) Vibrational relaxation rates for H on a Si(100):(2×1) surface: a two-dimensional model. Chemical Physics Letters 350 (3-4), pp. 191-197. Fulltext not available.

2000

Bešter-Rogač, M.

, Neueder, R. and Barthel, J. (2000) UNSPECIFIED Journal of Solution Chemistry 29 (1), pp. 51-61. Fulltext not available.

Weniger, Ernst Joachim (2000) Addition theorems as three-dimensional Taylor expansions. International Journal of Quantum Chemistry 76 (2), pp. 280-295. Fulltext not available.

Jentschura, U D, Weniger, E J and Soff, G (2000) Asymptotic improvement of resummations and perturbative predictions in quantum field theory. Journal of Physics G: Nuclear and Particle Physics 26 (10), pp. 1545-1568. Fulltext not available.

Barthel, Josef, Neueder, Roland and Roch, Hadumar (2000) Density, Relative Permittivity, and Viscosity of Propylene Carbonate + Dimethoxyethane Mixtures from 25 °C to 125 °C. Journal of Chemical & Engineering Data 45 (6), pp. 1007-1011. Fulltext not available.

Tsurko, Elena N., Neueder, Roland and Barthel, Josef (2000) Electrolyte Conductivity of NaSCN in Propan-1-ol and Propan-2-ol Solutions at Temperatures from 228 K to 298 K. Journal of Chemical & Engineering Data 45 (4), pp. 678-681. Fulltext not available.

Chen, Liuping, Gross, T., Lüdemann, H.-D., Krienke, H. and Fischer, R. (2000) First observation of different diffusion coefficients for two conformers in a neat liquid. Naturwissenschaften 87 (5), pp. 225-228. Fulltext not available.

Steinborn, E. O., Homeier, H. H. H.

, Ema, I., Lopez, R. and Ramírez, G.

(2000) Molecular calculations with B functions. International Journal of Quantum Chemistry 76 (2), p. 244. Fulltext not available.

Homeier, H. H. H. (2000) On the Extrapolation of Perturbation Series. Acta Applicandae Mathematicae 61 (1/3), pp. 133-147. Fulltext not available.

Homeier, H. H. H.

and Neef, M. D. (2000) Performance of the Effective-characteristic-polynomial Pi2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels. Internet Journal of Chemistry 3 (Art. 5), no pp. given.

Weniger, Ernst Joachim (2000) Prediction properties of Aitken's iterated Δ2 process, of Wynn's epsilon algorithm, and of Brezinski's iterated theta algorithm. Journal of Computational and Applied Mathematics 122 (1-2), pp. 329-356. Fulltext not available.

Jentschura, U. D., Becher, J., Weniger, E. J. and Soff, G. (2000) Resummation of QED Perturbation Series by Sequence Transformations and the Prediction of Perturbative Coefficients. Physical Review Letters 85 (12), pp. 2446-2449. Fulltext not available.

Homeier, H. H. H. (2000) Scalar Levin-type sequence transformations. Journal of Computational and Applied Mathematics 122 (1-2), pp. 81-147. Fulltext not available.

Homeier, Herbert H.H.

(2000) Scalar Levin-type sequence transformations. Journal of Computational and Applied Mathematics 122 (1-2), pp. 81-147. Fulltext not available.

1999

Steinborn, E. O., Homeier, H. H. H., Fernández Rico, J., Ema, I., López, R. and Ramírez, G. (1999) An improved program for molecular calculations with B functions. Journal of molecular structure. Theochem : J. Mol. Struct. (Theochem) 490, pp. 201-217. Fulltext not available.

Homeier, H. H. H. (1999) Convergence Acceleration of Logarithmically Convergent Series Avoiding Summation. Applied Mathematics Letters 12, pp. 29-32.

Homeier, H. H. H. (1999) Transforming Logarithmic to Linear Convergence by Interpolation. Applied Mathematics Letters 12, pp. 13-17.

1998

Homeier, H. H. H. (1998) An Asymptotically Hierarchy-consistent Iterative Sequence Transformation for Convergence Acceleration of Fourier Series. Numerical Algorithms 18, pp. 1-30. Fulltext not available.

Homeier, H. H. H.

(1998) On Convergence Acceleration of Multipolar and Orthogonal Expansions. In: 4th Electronic Computational Chemistry Conference, 1998, Internet.

Homeier, H. H. H. (1998) On the Stability of the J Transformation. Numerical algorithms 17, pp. 223-239. Fulltext not available.

Homeier, H. H. H.

(1998) The vector J extrapolation method. In: Wang, Junping and Allen, Myron B. and Chen, Benito M. and Mathew, Tarek, (eds.) Iterative Methods in Scientific Computation. Proceedings of the Third IMACS International Symposium on Iterative Methods in Scientific Computation Jackson Hole, Wyoming, USA-July 9-12, 1997. IMACS Series in Computational and Applied Mathematics, 4. IMACS, New Brunswick,NJ/USA, pp. 375-380. Fulltext not available.

1997

Homeier, H. H. H.

(1997) Extended Complex Series Methods for the Convergence Acceleration of Fourier Series. Technical Report. (Unpublished)

Homeier, H. H. H. (1997) Mehrreihen-Pi-Verfahren am Beispiel anharmonischer Oszillatoren. In: 33. Symposium für Theoretische Chemie, Köln-Walberberg, Germany. (Unpublished)

Homeier, H. H. H. (1997) On an Extension of the Complex Series Method for the Convergence Acceleration of Orthogonal Expansions. Technical Report. (Unpublished)

Homeier, H. H. H. (1997) The size-extensivity of correlation energy estimators based on effective characteristic polynomials. Journal of molecular structure . Theochem : J. Mol. Struct. (Theochem) 419, pp. 29-31. Fulltext not available.

1996

Homeier, H. H. H. (1996) Analytical and numerical studies of the convergence behavior of the J transformation. Journal of Computational and Applied Mathematics 69, pp. 81-112. Fulltext not available.

Homeier, H. H. H. and Steinborn, E. O. (1996) Comment on: A Gaussian quadrature for the optimal evaluation of integrals involving Lorentzians over a semi-infinite interval. Computer Physics Communications 99 (1), pp. 77-80. Fulltext not available.

Homeier, H. H. H. (1996) Correlation Energy Estimators based on Møller-Plesset Perturbation Theory. Journal of molecular structure. Theochem : J. Mol. Struct. (Theochem) 366, pp. 161-171. Fulltext not available.

Homeier, H. H. H. (1996) Extrapolationsverfahren für Zahlen-, Vektor- und Matrizenfolgen und ihre Anwendung in der Theoretischen und Physikalischen Chemie. Habilitation, Universität Regensburg.

Homeier, H. H. H.

(1996) METHODS FOR THE CONSTRUCTION OF EXTRAPOLATION PROCESSES. In: Fifth International Colloquium on Numerical Analysis, August 13-17, 1996, Plovdiv, Bulgaria. (Unpublished)

Homeier, H. H. H. (1996) On Convergence Acceleration for the Iterative Solution of the Inverse Dyson Equation. Journal of molecular structure . Theochem : J. Mol. Struct. (Theochem) 368, pp. 81-91. Fulltext not available.

Homeier, H. H. H. and Steinborn, E. O. (1996) Some Properties of the Coupling Coefficients of Real Spherical Harmonics and Their Relation to Gaunt Coefficients. Journal of molecular structure . Theochem : J. Mol. Struct. (Theochem) 368, pp. 31-37. Fulltext not available.

Homeier, H. H. H. (1996) Zur Konvergenzverbesserung der Møller-Plesset Störungsreihe (Engl.: On Convergence Acceleration of the Møller-Plesset Perturbation Series). Technical Report, Universität Regensburg. (Unpublished) Fulltext not available.

1995

Maslov, I. V., Homeier, H. H. H. and Steinborn, E. O. (1995) Calculation of Multicenter Electron Repulsion Integrals in Slater-Type Basis Sets Using the Sigma-Separation Method. International Journal of Quantum Chemistry 55 (1), pp. 9-22. Fulltext not available.

Homeier, H. H. H. (1995) Determinantal representations for the J transformation. Numerische Mathematik 71 (3), pp. 275-288. Fulltext not available.

Homeier, H. H. H., Rast, S. and Krienke, H. (1995) Iterative Solution of the Ornstein-Zernike Equation with Various Closures Using Vector Extrapolation. Computer Physics Communications 92, pp. 188-202. Fulltext not available.

Homeier, H. H. H. and Weniger, E. J. (1995) On Remainder Estimates for Levin-type Sequence Transformations. Computer Physics Communications 92, pp. 1-10. Fulltext not available.

Homeier, H. H. H. and Dick, B. (1995) Zur Berechnung der Linienform spektraler Löcher (Engl.: On the computation of the line shape of spectral holes). Technical Report, Universität Regensburg. Fulltext not available.

1994

Homeier, H. H. H.

(1994) A hierarchically consistent, iterative sequence transformation. Numerical algorithms 8, pp. 47-81. Fulltext not available.

Homeier, H. H. H. (1994) Nonlinear convergence acceleration for orthogonal series. In: Gruber, Ralf and Tomassini, Marco, (eds.) Physics computing '94: proceedings of the 6th Joint EPS-APS International Conference on Physics Computing, Palazzo dei Congressi, Lugano, Switzerland, 22 - 26 August 1994. European Physical Society, Genf, Schweiz, pp. 47-50. ISBN 2-88270-011-3.

Homeier, H. H. H.

(1994) On the computation of functions of matrices. In: First Electronic Computational Chemistry Conference, 1994, Internet.

1993

Homeier, H. H. H. and Steinborn, E. O. (1993) Programs for the evaluation of nuclear attraction integrals with B Functions. Computer Physics Communications 77, pp. 135-151. Fulltext not available.

Homeier, H. H. H. (1993) Some Applications of Nonlinear Convergence Accelerators. International Journal of Quantum Chemistry 45, pp. 545-562. Fulltext not available.

1992

Homeier, H. H. H.

(1992) A Levin-type algorithm for accelerating the convergence of Fourier Series. Numerical algorithms 3, pp. 245-254. Fulltext not available.

Homeier, H. H. H. and Steinborn, E. O. (1992) Improved Quadrature Methods for the Fourier Transform of a Two-Center Product of Exponential-Type Basis Functions. International Journal of Quantum Chemistry 41, pp. 399-411. Fulltext not available.

Perevozchikov, V. I., Maslov, I. V., Niukkanen, A. W., Homeier, H. H. H. and Steinborn, E. O. (1992) On the Combination of Two Methods for the Calculation of Multicenter Integrals Using STO and B Function Basis
Sets. Int. J. Quantum Chem. 44, pp. 45-57. Fulltext not available.

Homeier, H. H. H. and Steinborn, E. O. (1992) On the Evaluation of Overlap Integrals with Exponential-type Basis Functions. International Journal of Quantum Chemistry 42, pp. 761-778. Fulltext not available.

Homeier, H. H. H., Weniger, E. J. and Steinborn, E. O. (1992) Programs for the Evaluation of Overlap Integrals with B Functions. Computer Physics Communications 72, pp. 269-287. Fulltext not available.

Homeier, H. H. H., Weniger, E. J. and Steinborn, E. O. (1992) Simplified Derivation of a One-range Addition Theorem of the Yukawa Potential. International Journal of Quantum Chemistry 44, pp. 405-411. Fulltext not available.

1991

Homeier, H. H. H. and Steinborn, E. O. (1991) Improved Quadrature Methods for Three-Center Nuclear Attraction Integrals with Exponential-Type Basis Functions. International Journal of Quantum Chemistry 39, pp. 625-645. Fulltext not available.

1990

Homeier, H. H. H. (1990) Integraltransformationsmethoden und Quadraturverfahren für Molekülintegrale mit B-Funktionen. Theorie und Forschung, 121. S. Roderer Verlag, Regensburg. ISBN 3-89073-482-0.

Homeier, H. H. H. and Steinborn, E. O. (1990) Numerical Integration of Functions with a Sharp Peak at or near One Boundary Using Möbius Transformations. Journal of Computational Physics 87, pp. 61-72. Fulltext not available.

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