@article{14020, author = {{Herres-Pawlis, Sonja and Rittinghaus, Ruth D. and Tremmel, Jakub and Ruzicka, Ales and Conrads, Christian and Albrecht, Pascal and Hoffmann, Alexander and Ksiazkiewicz, Agnieszka and Pich, Andrij and Jambor, Roman}}, issn = {{0947-6539}}, journal = {{Chemistry – A European Journal}}, title = {{{Undiscovered potential: Ge catalysts for lactide polymerization}}}, doi = {{10.1002/chem.201903949}}, year = {{2019}}, } @article{14021, author = {{Peter, Sophia Katharina and Kaulen, Corinna and Hoffmann, Alexander and Ogieglo, Wojciech and Karthäuser, Silvia and Homberger, Melanie and Herres-Pawlis, Sonja and Simon, Ulrich}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, number = {{11}}, pages = {{6537--6548}}, title = {{{Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces}}}, doi = {{10.1021/acs.jpcc.8b12039}}, volume = {{123}}, year = {{2019}}, } @article{14033, author = {{Klümper, A. and Nuding, W. and Sedrakyan, A.}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, pages = {{140201}}, title = {{{Random network models with variable disorder of geometry}}}, doi = {{10.1103/physrevb.100.140201}}, volume = {{100}}, year = {{2019}}, } @article{13143, author = {{Claes, Leander and Hülskämper, Lars Moritz and Baumhögger, Elmar and Feldmann, Nadine and Chatwell, René Spencer and Vrabec, Jadran and Henning, Bernd}}, issn = {{2196-7113}}, journal = {{tm - Technisches Messen}}, pages = {{2--6}}, title = {{{Acoustic absorption measurement for the determination of the volume viscosity of pure fluids / Messverfahren für die akustischen Absorption zur Bestimmung der Volumenviskosität reiner Fluide}}}, doi = {{10.1515/teme-2019-0038}}, year = {{2019}}, } @article{13184, author = {{Peter, Sophia Katharina and Kaulen, Corinna and Hoffmann, Alexander and Ogieglo, Wojciech and Karthäuser, Silvia and Homberger, Melanie and Herres-Pawlis, Sonja and Simon, Ulrich}}, journal = {{The Journal of Physical Chemistry C}}, number = {{11}}, pages = {{6537--6548}}, title = {{{Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces}}}, doi = {{10.1021/acs.jpcc.8b12039}}, volume = {{123}}, year = {{2019}}, } @article{13185, abstract = {{Abstract Polylactide is a biodegradable versatile material based on annually renewable resources and thus CO2-neutral in its lifecycle. Until now, tin(II)octanoate [Sn(Oct2)] was used as catalyst for the industrial ring-opening polymerization of lactide in spite of its cytotoxicity. On the way towards a sustainable catalyst, three iron(II) hybrid guanidine complexes were investigated concerning their molecular structure and applied to the ring-opening polymerization of lactide. The complexes could polymerize unpurified technical-grade rac-lactide as well as recrystallized l-lactide to long-chain polylactide in bulk with monomer/initiator ratios of more than 5000:1 in a controlled manner following the coordination–insertion mechanism. For the first time, a biocompatible complex has surpassed Sn(Oct)2 in its polymerization activity under industrially relevant conditions.}}, author = {{Rittinghaus, Ruth D. and Schäfer, Pascal M. and Albrecht, Pascal and Conrads, Christian and Hoffmann, Alexander and Ksiazkiewicz, Agnieszka N. and Bienemann, Olga and Pich, Andrij and Herres-Pawlis, Sonja}}, journal = {{ChemSusChem}}, keywords = {{bioplastics, guanidines, iron, lactide, ring-opening polymerization}}, number = {{10}}, pages = {{2161--2165}}, title = {{{New Kids in Lactide Polymerization: Highly Active and Robust Iron Guanidine Complexes as Superior Catalysts}}}, doi = {{10.1002/cssc.201900481}}, volume = {{12}}, year = {{2019}}, } @article{13211, author = {{Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini, Hossein}}, journal = {{physica status solidi (RRL)--Rapid Research Letters}}, number = {{3}}, pages = {{1800564}}, publisher = {{John Wiley & Sons, Ltd}}, title = {{{Properties of Co-Evaporated RbInSe2 Thin Films}}}, doi = {{10.1002/pssr.201800564}}, volume = {{13}}, year = {{2019}}, } @article{13225, abstract = {{Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water.}}, author = {{Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}}, journal = {{ChemPhysChem}}, keywords = {{ab initio calculations, bond theory, hydrogen bonds, isotope effects, solvent effects}}, pages = {{1--6}}, title = {{{Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}}}, doi = {{10.1002/cphc.201900839}}, volume = {{20}}, year = {{2019}}, } @article{13232, author = {{Kaliannan, Naveen Kumar and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas}}, journal = {{Molecular Physics}}, pages = {{1--10}}, publisher = {{Taylor & Francis}}, title = {{{Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface}}}, doi = {{10.1080/00268976.2019.1620358}}, year = {{2019}}, } @article{13233, author = {{Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}}, journal = {{The Journal of Physical Chemistry A}}, number = {{16}}, pages = {{3575--3581}}, title = {{{Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}}}, doi = {{10.1021/acs.jpca.9b00463}}, volume = {{123}}, year = {{2019}}, } @article{13236, abstract = {{Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles.}}, author = {{Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}}, journal = {{Sustainable Energy Fuels}}, pages = {{--}}, publisher = {{The Royal Society of Chemistry}}, title = {{{Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}}}, doi = {{10.1039/C9SE00486F}}, year = {{2019}}, } @article{13237, author = {{Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D.}}, journal = {{Scientific Reports}}, pages = {{10002}}, title = {{{Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}}}, doi = {{10.1038/s41598-019-46449-5}}, volume = {{ 9}}, year = {{2019}}, } @article{13247, author = {{Tanaka, Shunji and Tierney, Kevin and Parreño-Torres, Consuelo and Alvarez-Valdes, Ramon and Ruiz, Rubén}}, issn = {{0377-2217}}, journal = {{European Journal of Operational Research}}, pages = {{211--225}}, title = {{{A Branch and Bound Approach for Large Pre-Marshalling Problems}}}, doi = {{10.1016/j.ejor.2019.04.005}}, year = {{2019}}, } @inproceedings{13250, author = {{Ansótegui, Carlos and Heymann, Britta and Pon, Josep and Sellmann, Meinolf and Tierney, Kevin}}, booktitle = {{Learning and Intelligent Optimization}}, isbn = {{978-3-030-05347-5}}, pages = {{309--325}}, publisher = {{Springer International Publishing}}, title = {{{Hyper-Reactive Tabu Search for MaxSAT}}}, doi = {{10.1007/978-3-030-05348-2_27}}, year = {{2019}}, } @article{13270, author = {{Guevara-Carrion, Gabriela and Ancherbak, Sergiy and Mialdun, Aliaksandr and Vrabec, Jadran and Shevtsova, Valentina}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, title = {{{Diffusion of Methane in Supercritical Carbon Dioxide Across the Widom Line}}}, doi = {{10.1038/s41598-019-44687-1}}, volume = {{9}}, year = {{2019}}, } @article{13273, author = {{Chatwell, René Spencer and Heinen, Matthias and Vrabec, Jadran}}, issn = {{0017-9310}}, journal = {{International Journal of Heat and Mass Transfer}}, pages = {{1296--1305}}, title = {{{Diffusion Limited Evaporation of a Binary Liquid Film}}}, doi = {{10.1016/j.ijheatmasstransfer.2018.12.030}}, volume = {{132}}, year = {{2019}}, } @article{13274, author = {{Fingerhut, Robin and Vrabec, Jadran}}, issn = {{0378-3812}}, journal = {{Fluid Phase Equilibria}}, pages = {{270--281}}, title = {{{Kirkwood-Buff Integration: A Promising Route to Entropic Properties?}}}, doi = {{10.1016/j.fluid.2018.12.015}}, year = {{2019}}, } @article{13294, author = {{Cho, F. H. and Peng, Z. and Biktagirov, T. and Gerstmann, Uwe and Takahashi, S.}}, journal = {{The Journal of Chemical Physics}}, number = {{13}}, pages = {{134702}}, title = {{{Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation}}}, doi = {{10.1063/1.5085351}}, volume = {{150}}, year = {{2019}}, } @article{13295, author = {{von Bardeleben, Hans Jürgen and Zhou, Shengqiang and Gerstmann, Uwe and Skachkov, Dmitry and Lambrecht, Walter R. L. and Ho, Quoc Duy and Deák, Peter}}, journal = {{APL Materials}}, title = {{{Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study}}}, doi = {{10.1063/1.5053158}}, volume = {{7}}, year = {{2019}}, } @article{13390, author = {{Schulz, Andreas and Wecker, Christian and Kenig, Eugeny}}, journal = {{Chemie Ingenieur Technik}}, title = {{{Methode zur Erfassung von Stofftransport an fluiden Phasengrenzflächen}}}, doi = {{10.1002/cite.201900030}}, year = {{2019}}, }