Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie

Teil der Einrichtung (oder mit ihr assoziiert)

  • Physikalische Chemie I
  • Physikalische Chemie II
  • Theoretische Chemie
  • Technische Chemie der Polymere

Veröffentlichungen in 2016

  • Ye, R.; Nie, X.; Zhou, Y.; Wong, C.; Gong, X.; Jiang, W.; Tang, W.; Wang, Y.; Heine, T.; Zhou, B.; et al. & Zhou, B (2016): Exploring host-guest complexation mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approach. In: Chemical Physics Letters, 648, 170 - 177. Link zur DOI: http://dx.doi.org/10.1016/j.cplett.2016.02.006.
  • Juarez-Mosqueda, R.; Ma, Y. & Heine, T. (2016): Prediction of topological phase transition in X2-SiGe monolayers. In: Physical Chemistry Chemical Physics, 18 (5), 3669 - 3674. Link zur DOI: http://dx.doi.org/10.1039/c5cp06527e.
  • Island, J.; Kuc, A.; Diependaal, E.; Bratschitsch, R.; van der Zant, H.; Heine, T. & Castellanos-Gomez, A. (2016): Precise and reversible band gap tuning in single-layer MoSe2 by uniaxial strain. In: Nanoscale, 8 (5), 2589 - 2593. Link zur DOI: http://dx.doi.org/10.1039/c5nr08219f.
  • Eilert, A.; Welke, M.; Schöppke, M.; Steinrück, H.; Denecke, R. & Wöckel, C. (2016): Pyridine on flat Pt(111) and stepped Pt(355)-An in situ HRXPS investigation of adsorption and thermal evolution. In: Journal Of Chemical Physics, 144 (1), . Link zur DOI: http://dx.doi.org/10.1063/1.4939527.
  • Ghorbani-Asl, M.; Kuc, A.; Miro, P. & Heine, T. (2016): A Single-Material Logical Junction Based on 2D Crystal PdS2. In: Advanced Materials, 28 (5), 853 - 856. Link zur DOI: http://dx.doi.org/10.1002/adma.201504274.
  • Essenberger, F.; Sanna, A.; Buczek, P.; Sandratskii, L.; Gross, E. & Ernst, A. (2016): Ab initio theory of iron-based superconductors. In: Physical Review B, 94 (1), . Link zur DOI: http://dx.doi.org/10.1103/PhysRevB.94.014503.
  • Wild, M.; Griebel, J.; Hajduk, A.; Friedrich, D.; Stark, A.; Abel, B. & Siefermann, K. (2016): Efficient synthesis of triarylamine-based dyes for p-type dye-sensitized solar cells. In: Scientific Reports, 6, . Link zur DOI: http://dx.doi.org/10.1038/srep26263.
  • Wende, T.; Heine, N.; Yacovitch, T.; Asmis, K.; Neumark, D. & Jiang, L. (2016): Probing the microsolvation of a quaternary ion complex: gas phase vibrational spectroscopy of (NaSO4-)(2)(H2O)(n=0-6, 8). In: Physical Chemistry Chemical Physics, 18 (1), 267 - 277. Link zur DOI: http://dx.doi.org/10.1039/c5cp05762k.
  • Pagel, M.; Hassert, R.; John, T.; Braun, K.; Wiessler, M. & Beck-Sickinger, A. (2016): Multifunctional Coating Improves Cell Adhesion on Titanium by using Cooperatively Acting Peptides. In: Angewandte Chemie-International Edition, 55 (15), 4826 - 4830. Link zur DOI: http://dx.doi.org/10.1002/anie.201511781.
  • Liu, L.; Moreno, D.; Osorio, E.; Castro, A.; Pan, S.; Chattaraj, P.; Heine, T. & Merino, G. (2016): Structure and bonding of IrB12-: converting a rigid boron B-12 platelet to a Wankel motor. In: Rsc Advances, 6 (32), 27177 - 27182. Link zur DOI: http://dx.doi.org/10.1039/c6ra02992b.
  • Liu, L.; Osorio, E. & Heine, T. (2016): The importance of dynamics studies on the design of sandwich structures: a CrB24 case. In: Physical Chemistry Chemical Physics, 18 (27), 18336 - 18341. Link zur DOI: http://dx.doi.org/10.1039/c6cp02445a.
  • Lin, Z.; Izarova, N.; Kondinski, A.; Xing, X.; Haider, A.; Fan, L.; Vankova, N.; Heine, T.; Keita, B.; Cao, J.; et al. & Kortz, U (2016): Platinum-Containing Polyoxometalates: syn- and anti-[Pt-2(II)(-PW11O39)(2)](10-) and Formation of the Metal-Metal-Bonded di-Pt-III Derivatives. In: Chemistry-A European Journal, 22 (16), 5514 - 5519. Link zur DOI: http://dx.doi.org/10.1002/chem.201600555.
  • Kuc, A. & Heine, T. (2016): On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1-xXxS2-ySey with X = W, Nb. In: Electronics, 5 (1), . Link zur DOI: http://dx.doi.org/10.3390/electronics5010001.
  • Kondinski, A.; Heine, T. & Monakhov, K. (2016): Rotational Isomerism, Electronic Structures, and Basicity Properties of "Fully-Reduced" V-14-type Heteropolyoxovanadates. In: Inorganic Chemistry, 55 (8), 3777 - 3788. Link zur DOI: http://dx.doi.org/10.1021/acs.inorgchem.5b02636.
  • Li, W.; Srinivasan, S.; Salahub, D. & Heine, T. (2016): Ni on the CeO2(110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies. In: Physical Chemistry Chemical Physics, 18 (16), 11139 - 11149. Link zur DOI: http://dx.doi.org/10.1039/c6cp00738d.
  • Deng, Q.; Heine, T.; Irle, S. & Popov, A. (2016): Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal-carbon bonding. In: Nanoscale, 8 (6), 3796 - 3808. Link zur DOI: http://dx.doi.org/10.1039/c5nr08645k.
  • Visser, B.; Addicoat, M.; Gascooke, J.; Lawrance, W. & Metha, G. (2016): First spectroscopic observation of gold(I) butadiynylide: Photodetachment velocity map imaging of the AuC4H anion. In: Journal Of Chemical Physics, 145 (4), . Link zur DOI: http://dx.doi.org/10.1063/1.4959130.
  • Kahnt, A.; Flyunt, R.; Naumov, S.; Knolle, W.; Eigler, S.; Hermann, R. & Abel, B. (2016): Shedding light on the soft and efficient free radical induced reduction of graphene oxide: hidden mechanisms and energetics. In: Rsc Advances, 6 (73), 68835 - 68845. Link zur DOI: http://dx.doi.org/10.1039/c6ra13085b.
  • Gladytz, A.; Gladytz, T.; Hassert, R.; Pagel, M.; Risselada, H.; Naumov, S.; Beck-Sickinger, A.; Abel, B.; Naumov, S.; John, T.; et al. & Naumov, S (2016): Peptides@mica: from affinity to adhesion mechanism. In: Physical Chemistry Chemical Physics, 18 (34), 23516 - 23527. Link zur DOI: http://dx.doi.org/10.1039/c6cp03325c.
  • Dietrich, D.; Eilert, A.; Nickel, D. & Lampke, T. (2016): Zur Bestimmung des Partikelgehalts in Ni-P-Nanodiamant-Dispersionsschichten. In: Praktische Metallographie-Practical Metallography, 53 (3), 144 - 160. Link zur DOI: http://dx.doi.org/10.3139/147.110378.
  • Sengupta, A.; Audiffred, M.; Heine, T. & Niehaus, T. (2016): Stacking dependence of carrier transport properties in multilayered black phosphorous. In: Journal Of Physics,Journal Of Physics, Condensed Matter, 28 (7), . Link zur DOI: http://dx.doi.org/10.1088/0953-8984/28/7/075001.
  • Heine, N. & Asmis, K. (2016): Cryogenic Ion Trap Vibrational Spectroscopy of Hydrogen-Bonded Clusters Relevant to Atmospheric Chemistry (vol 34, pg 1, 2015). In: International Reviews In Physical Chemistry, 35 (3), 507 - 507. Link zur DOI: http://dx.doi.org/10.1080/0144235X.2016.1203533.
  • Dalapati, S.; Jin, E.; Addicoat, M.; Heine, T. & Jiang, D. (2016): Highly Emissive Covalent Organic Frameworks. In: Journal Of The American Chemical Society, 138 (18), 5797 - 5800. Link zur DOI: http://dx.doi.org/10.1021/jacs.6b02700.
  • Mélix, P.; Oliveira, A.; Rüger, R.; Heine, T. & Mélix, P. (2016): Spin polarization in SCC-DFTB. In: Theoretical Chemistry Accounts, 135 (9), . Link zur DOI: http://dx.doi.org/10.1007/s00214-016-1991-9.
  • Friedländer, S.; Liu, J.; Addicoat, M.; Petkov, P.; Vankova, N.; Rueger, R.; Kuc, A.; Guo, W.; Zhou, W.; Lukose, B.; et al. & Woell, C (2016): Linear Chains of Magnetic Ions Stacked with Variable Distance: Ferromagnetic Ordering with a Curie Temperature above 20K. In: Angewandte Chemie-International Edition, 55 (41), 12683 - 12687. Link zur DOI: http://dx.doi.org/10.1002/anie.201606016.
  • Jalife, S.; Liu, L.; Pan, S.; Luis Cabellos, J.; Osorio, E.; Lu, C.; Heine, T.; Donald, K. & Merino, G. (2016): Dynamical behavior of boron clusters. In: Nanoscale, 8 (40), 17639 - 17644. Link zur DOI: http://dx.doi.org/10.1039/c6nr06383g.
  • Coupry, D.; Addicoat, M. & Heine, T. (2016): Extension of the Universal Force Field for Metal-Organic Frameworks. In: Journal Of Chemical Theory And Computation, 12 (10), 5215 - 5225. Link zur DOI: http://dx.doi.org/10.1021/acs.jctc.6b00664.
  • Adler, J.; Baumann, M.; Voigt, B.; Scheidt, H.; Bhowmik, D.; Häupl, T.; Abel, B.; Madhu, P.; Balbach, J.; Maiti, S.; et al. & Huster, D (2016): A Detailed Analysis of the Morphology of Fibrils of Selectively Mutated Amyloid β (1–40). In: Chemphyschem, 17 (17), 2744 - 2753. Link zur DOI: http://dx.doi.org/10.1002/cphc.201600413.
  • Ye, L.; Liu, J.; Gao, Y.; Gong, C.; Addicoat, M.; Heine, T.; Wöll, C. & Sun, L. (2016): Highly oriented MOF thin film-based electrocatalytic device for the reduction of CO2 to CO exhibiting high faradaic efficiency. In: Journal Of Materials Chemistry A, 4 (40), 15320 - 15326. Link zur DOI: http://dx.doi.org/10.1039/c6ta04801c.
  • Fagiani, M.; Knorke, H.; Esser, T.; Heine, N.; Wolke, C.; Gewinner, S.; Schöllkopf, W.; Gaigeot, M.; Spezia, R.; Johnson, M.; et al. & Asmis, K (2016): Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects. In: Physical Chemistry Chemical Physics, 18 (38), 26743 - 26754. Link zur DOI: http://dx.doi.org/10.1039/c6cp05217g.
  • Gladytz, A.; Abel, B. & Risselada, H. (2016): Gold-Induced Fibril Growth : the Mechanism of Surface-Facilitated Amyloid Aggregation. In: Angewandte Chemie,Angewandte Chemie / International Edition, 55, 11242 - 11246. Link zur DOI: http://dx.doi.org/10.1002/anie.201605151.
  • Lourenco, M.; da Silva, M.; Oliveira, A.; Quintao, M. & Duarte, H. (2016): FASP: a framework for automation of Slater-Koster file parameterization. In: Theoretical Chemistry Accounts, 135 (11), . Link zur DOI: http://dx.doi.org/10.1007/s00214-016-2001-y.
  • With, P.; Helmstedt, U.; Naumov, S.; Sobottka, A.; Prager, A.; Decker, U.; Heller, R.; Abel, B. & Prager, L. (2016): Low-Temperature Photochemical Conversion of Organometallic Precursor Layers to Titanium(IV) Oxide Thin Films. In: Chemistry Of Materials, 28 (21), 7715 - 7724. Link zur DOI: http://dx.doi.org/10.1021/acs.chemmater.6b02757.
  • Ma, Y.; Kou, L.; Dai, Y. & Heine, T. (2016): Proposed two-dimensional topological insulator in SiTe. In: Physical Review B, 94 (20), . Link zur DOI: http://dx.doi.org/10.1103/PhysRevB.94.201104.
  • Liu, X.; Wahiduzzaman, M.; Oliveira, A.; Heine, T. & Salahub, D. (2016): Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide. In: Theoretical Chemistry Accounts, 135 (7), . Link zur DOI: http://dx.doi.org/10.1007/s00214-016-1920-y.
  • Sun, Q.; Dai, Y.; Ma, Y.; Yin, N.; Wei, W.; Yu, L. & Huang, B. (2016): Design of lateral heterostructure from arsenene and antimonene. In: 2D Materials, 3 (3), . Link zur DOI: http://dx.doi.org/10.1088/2053-1583/3/3/035017.
  • Wolke, C.; Fournier, J.; Dzugan, L.; Fagiani, M.; Odbadrakh, T.; Knorke, H.; Jordan, K.; McCoy, A.; Asmis, K.; Johnson, M.; et al. & Johnson, M (2016): Spectroscopic snapshots of the proton-transfer mechanism in water. In: Science, 354 (6316), 1131 - 1135. Link zur DOI: http://dx.doi.org/10.1126/science.aaf8425.
  • Lehnert, F.; Häupl, T.; Abel, B. & Mayr, S. (2016): Gallium ion irradiation induced compaction and hardening of sputter deposited amorphous carbon thin films. In: Materials & Design, 112, 512 - 518. Link zur DOI: http://dx.doi.org/10.1016/j.matdes.2016.09.091.
  • Stanca-Kaposta, E.; Schwaneberg, F.; Fagiani, M.; Lalanne, M.; Wöste, L. & Asmis, K. (2016): Infrared Photodissociation Spectroscopy of C4N−, C6N− and C8N−. In: Chemphyschem, 17 (22), 3783 - 3789. Link zur DOI: http://dx.doi.org/10.1002/cphc.201600598.

letzte Änderung: 26.07.2012


Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Asmis, Knut (Prof. Dr.)
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04103 Leipzig
Telefon: +49 341 97-36500
Fax: +49 341 97-36399


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