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Bibliographia Humboldtiana Index

Bibliographia Humboldtiana

II. Publications by Humboldt Research Fellows from Germany in 2016

Chemistry, pharmacy

Brandenburg, Dr. Jan Gerit

Rheinische Friedrich-Wilhelms-Universität Bonn, Germany
Field of research: Theoretical chemistry
Host: Prof. Dr. Angelos Michaelides University College London
  • Jan Gerit Brandenburg, Stefan Grimme: Organic crystal polymorphism: a benchmark for dispersion corrected mean field electronic structure methods. In: Acta Cryst. B. 72, 2016, p. 502 - 513 [crystal structure prediction London dispersion density functional theory polymorphism benchmark].

  • Michele Cutini, Bartolomeo Civalleri, Marta Corno, Roberto Orlando, Jan Gerit Brandenburg, Lorenzo Maschio, Piero Ugliengo: Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals. In: J. Chem. Theory Comput.. 12, 2016, p. 3340 - 3352 [cohesive energy, Hartree-Fock, molecular crystals, MP2, quantum chemistry].

  • J. G. Brandenburg, J. E. Bates, J. Sun, J. P. Perdew: Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction. In: Phys. Rev. B. 94, 2016, p. 115144 - 115144 [strongly constraint functional London dispersion self-interaction error molecular geometries thermochemistry non-covalent interactions].

  • Ji Chen, Andrea Zen, Jan Gerit Brandenburg, Dario Alfè, Angelos Michaelides: Evidence for stable square ice from quantum Monte Carlo. In: Phys. Rev. B. 94, 2016, p. 220102(R) - 220102(R) [Quantum Monte Carlo two-dimensional ice square ice density functional theory classical force fields].

Daumann, Prof. Dr. Lena

Ludwig-Maximilians-Universität München (LMU), Germany
Field of research: Inorganic chemistry
Host: Prof. Dr. Kenneth N. Raymond University of California, Berkeley
  • Lena Daumann, David S Tatum, Christopher M Andolina, Joseph I Pacold, Anthony D’Aléo, Ga-lai Law, Jide Xu, Kenneth N Raymond: Effects of Ligand Geometry on the Photophysical Properties of Photoluminescent Eu (III) and Sm (III) 1-Hydroxypyridin-2-one Complexes in Aqueous Solution. In: Inorganic Chemistry. 55 (1), 2016, p. 114 - 124.

  • Lena J Daumann, Philipp Werther, Michael J Ziegler, Kenneth N Raymond: Siderophore inspired tetra-and octadentate antenna ligands for luminescent Eu (III) and Tb (III) complexes. In: Journal of Inorganic Biochemistry. 2016.

  • D Fantin, M Sutton, LJ Daumann, KF Fischer : Evaluation of Existing and New Periodic Tables of the Elements for the Chemistry Education of Blind Students. In: Journal of Chemical Education. 2016, [ Computer-Based Learning; Internet/Web-Based Learning; Minorities in Chemistry; Atomic Properties/Structure].

Hafner, Dr. Andreas

Novartis Pharma AG, Switzerland
Field of research: Non-metallic and organometallic chemistry
Host: Prof. Dr. Steven Victor Ley University of Cambridge
  • Andreas Hafner, Steven V. Ley: Generation of reactive ketenes under flow conditions via Zinc mediated dehalogenation. In: Synlett. 26, 2016, p. 1470 - 1474 [ketenes, reactive intermediates, lactams, flow chemistry, cycloaddition ].

  • Claudio Battilocchio, Florian Feist, Andreas Hafner, Meike Simon, Duc N. Tran, Daniel M. Allwood, David C. Blakemore, Steven V. Ley: Iterative reactions of transient boronic acids enable sequential C–C bond formation. In: Nature Chemistry. 8, 2016, p. 360 - 367 [Flow Chemistry, Reactive Intermediates, Boronic acids].

Herkommer, Dr. Daniel

Rheinische Friedrich-Wilhelms-Universität Bonn, Germany
Field of research: Organic chemistry
Host: Prof. Dr. Michael J. Krische University of Texas at Austin
  • Khoa D. Nguyen, Daniel Herkommer, Michael J. Krische: Ruthenium-BINAP Catalyzed Alcohol C–H tert-Prenylation via 1,3-Enyne Transfer Hydrogenation: Beyond Stoichiometric Carbanions in Enantioselective Carbonyl Propargylation. In: Journal of the American Chemical Society. 138, 2016, p. 5238 - 5241 [Transfer Hydrogenation; Ruthenium Catalysis; ].

Higelin, Dr. Alexander

Albert-Ludwigs-Universität Freiburg, Germany
Field of research: Molecular chemistry, complex chemistry
Host: Prof. Dr. Josef Michl The Academy of Sciences of the Czech Republic
  • Filip Šembera, Jan Plutnar, Alexander Higelin, Zbyněk Janoušek, Ivana Císařová, and Josef Michl: Metal Complexes with Very Large Dipole Moments: the Anionic Carborane Nitriles 12-NC–CB11X11– (X = H, F, CH3) as Ligands on Pt(II) and Pd(II). In: Inorganic Chemistry. 55, 2016, p. 3797 - 3806.

Jagau, Dr. Thomas-Christian

Ludwig-Maximilians-Universität München (LMU), Germany
Field of research: Theoretical chemistry
Host: Prof. Dr. Anna Krylov University of Southern California
  • Dr. Thomas-Christian Jagau, Prof. Dr. Anna I. Krylov: Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments. In: The Journal of Chemical Physics. 144, 2016, p. 054113 - 1/10 [resonances, metastable states, Dyson orbitals, coupled-cluster theory].

Junginger, Dr. Andrej

Georgia Institute of Technology, Germany
Field of research: Theoretical chemistry
Host: Prof. Dr. Rigoberto Hernandez Georgia Institute of Technology
  • Andrej Junginger, Pablo L. Garcia-Muller, F. Borondo, R. M. Benito, Rigoberto Hernandez: Solvated molecular dynamics of LiCN isomerization: All-atom argon solvent versus a generalized Langevin bath. In: Journal of Chemical Physics. 144, 2016, p. 024104-1 - 024104-7.

  • Andrej Junginger, Rigoberto Hernandez: Uncovering the geometry of barrierless reactions using Lagrangian descriptors. In: J. Phys. Chem. B. 120, 2016, p. 1720 - 1725.

Kainz, Dr. Quirin

Universität Regensburg, Germany
Field of research: Organic chemistry
Host: Prof. Dr. Gregory C. Fu California Institute of Technology
  • Quirin M. Kainz, Carson D. Matier, Agnieszka Bartoszewicz, Susan L. Zultanski, Jonas C. Peters*, Gregory C. Fu*: Asymmetric copper-catalyzed C-N cross-couplings induced by visible light. In: Science. 351, 2016, p. 681 - 685 [Organic chemistry, photochemistry, asymmetric catalysis, copper catalysis].

Klein, Dr. Johannes E. M. N.

Universität Stuttgart, Netherlands
Field of research: Inorganic chemistry
Host: Prof. Dr. Lawrence Que, Jr. University of Minnesota
  • Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, A. Stephen K. Hashmi: Gold(I) Vinylidene Complexes as Reactive Intermediates and Their Tendency to π-Backbond. In: Chemistry - A European Journal. 22, 2016, p. 2892 - 2895.

  • Johannes E. M. N. Klein, Lawrence Que, Jr. : Biomimetic High-Valent Mononuclear Non-Heme Iron-Oxo Chemistry. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (EIBC): DOI: 10.1002/9781119951438.eibc2344. 2016.

  • Johannes E. M. N. Klein, Büsra Dereli, Lawrence Que, Jr. and Christopher J. Cramer: Why metal–oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C–H bond strengths. A computational study. In: Chemical Communications. 52, 2016, p. 10509 - 10512.

König, Dr. Carolin

KTH Royal Institute of Technology, Sweden
Field of research: Theoretical chemistry
Host: Prof. Dr. Ove Christiansen University of Aarhus
  • Carolin König, Mads Bøttger Hansen, Ian H. Godtliebsen, Ove Christiansen: FALCON: a method for flexible adaptation of local coordinates of nuclei. In: The Journal of Chemical Physics. 144, 2016, p. 074108.

  • Carolin König, Ove Christiansen: Linear-scaling generation of potential energy surfaces using a double incremental expansion. In: The Journal of Chemical Physics. 145, 2016, p. 064105.

Margraf, Dr. Johannes Theo

Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany
Field of research: Theoretical chemistry
Host: Prof. Dr. Rodney J. Bartlett University of Florida
  • Johannes T Margraf, Daniel Claudino, Rodney J Bartlett: Determination of Consistent Semiempirical One-Center Integrals based on Coupled-Cluster Theory. In: Molecular Physics. 2016, [Quantum Chemistry, Coupled Cluster, Semiempirical].

  • Johannes T Margraf, Prakash Verma, Rodney J Bartlett: Ionization Potential Optimized Double-Hybrid Density Functional Approximations. In: Journal of Chemical Physics. 145, 2016, p. 104106 [Density Functional Theory, Double Hybrid, Quantum Chemistry, Optimized Effective Potential].

Mellau, Priv. Doz. Dr. Georg C.

Justus-Liebig-Universität Gießen, Germany
Field of research: Spectroscopy
Host: Prof. Dr. Robert W. Field Massachusetts Institute of Technology
  • Georg Ch. Mellau, Alexandra A. Kyuberis, Oleg L. Polyansky, Nikolai Zobov, Robert W. Field: Saddle point localization of molecular wavefunctions. In: Scientific Reports. 6, 2016, p. 33068 - 33068+11 [Quantum mechanics Molecular Physics Molecular spectroscopy Molecular dynamics HCN HNC].

Meyer, Dr. Steffen

Georg-August-Universität Göttingen, Germany
Field of research: Molecular chemistry, complex chemistry
Host: Prof. Dr. Bernd Rech Helmholtz-Zentrum Berlin für Materialien und Energie
  • Yasmina Dkhissi, Steffen Meyer, Dehong Chen, Hasitha C. Weerasinghe, Leone Spiccia, Yi-Bing Cheng, Rachel A. Caruso : Stability Comparison of Perovskite Solar Cells Based on Zinc Oxide and Titania on Polymer Substrates. In: ChemSusChem. 9, 2016, p. 687 - 695 [Perovskite Solar Cells, Photovoltaic Research ].

  • Yasmina Dkhissi, Hasitha Weerasinghe, Steffen Meyer, Iacopo Benesperi, Udo Bach, Leone Spiccia, Rachel A. Caruso, Yi-Bing Cheng : Parameters Responsible for the Degradation of CH3NH3PbI3-based Solar Cells on Polymer Substrates. In: Nano Energy. 22, 2016, p. 211 - 222 [Perovskite Solar Cells, Photovoltaic Research].

  • Alexander R. Pascoe, Steffen Meyer, Wenchao Huang, Wei Li, Iacopo Benesperi, Noel W. Duffy, Leone Spiccia, Udo Bach, Yi-Bing Cheng : Enhancing the Optoelectronic Performance of Perovskite Solar Cells via a Textured CH3NH3PbI3 Morphology. In: Advanced Functional Materials. 26, 2016, p. 1278 - 1285 [Perovskite Solar Cells, Photovoltaic Research].

Reus, Dr. Christian

Johann Wolfgang Goethe-Universität Frankfurt am Main, Germany
Field of research: Non-metallic and organometallic chemistry
Host: Prof. Dr. Rik R. Tykwinski Friedrich-Alexander-Universität Erlangen-Nürnberg
  • Dr. Christian Reus, Prof. Dr. Thomas Baumgartner: Stimuli-Responsive Chromism in Organophosphorus Chemistry. In: Dalton Transactions, DOI: 10.1039/c5dt02758f. 2016, [Stimuli-responsive materials Organophosphorus Smart materials].

Schmidt, Dr. Bernd Martin Michael

Humboldt-Universität zu Berlin, Germany
Field of research: Organic chemistry
Host: Prof. Dr. Makoto Fujita University of Tokyo
  • Bernd M. Schmidt, Takafumi Osuga, Tomohisa Sawada, Manabu Hoshino, Makoto Fujita: Compressed Corannulene in a Molecular Cage. In: Angewandte Chemie International Edition. 55, 2016, p. 1561 - 1564 [supramolecular chemistry; cage compounds; corannulenes; host–guest systems; pi-interactions].

  • Bernd M. Schmidt, Takafumi Osuga, Tomohisa Sawada, Manabu Hoshino, Makoto Fujita: Corannulen komprimiert in einem molekularen Käfig. In: Angewandte Chemie. 128, 2016, p. 1587 - 1590 Original author: Bernd M. Schmidt, Takafumi Osuga, Tomohisa Sawada, Manabu Hoshino, Makoto Fujita (German) [Supramolekulare Chemie; Geodaetische Polyarene; Kaefigverbindungen; Wirt-Gast-Komplexe; pi-Wechselwirkungen].

Schulte, Dr. Bjoern

Rheinisch-Westfälische Technische Hochschule Aachen, Germany
Field of research: Macromolecular chemistry
Host: Prof. Dr. Holger Frauenrath Ecole Polytechnique Federale de Lausanne
  • Stephen Schrettl, Bjoern Schulte, Cristina Stefaniu, Joana Oliveira, Gerald Brezesinski, Holger Frauenrath: Preparation of Carbon Nanosheets at Room Temperature. In: Journal of Visualized Experiments. 109, 2016, p. e53505.

  • Stephen Schrettl, Bjoern Schulte, Holger Frauenrath : Templating for Hierarchical Structure Control in Carbon Materials. In: Nanoscale. 8, 2016, p. 18828 - 18848 [Templating Carbon Nanomaterials].

Ulusoy, Dr. Inga Sabine

Michigan State University, United States of America
Field of research: Theoretical chemistry
Host: Prof. Dr. Rigoberto Hernandez Georgia Institute of Technology
  • Inga Ulusoy, Daniil Andrienko, Iain Boyd, Rigoberto Hernandez: Quantum and quasi-classical collisional dynamics of O2–Ar at high temperatures. In: J. Chem. Phys.. 144, 2016, p. 234311 [Relaxation times, Trajectory models, Vibrational states, Vibrational energy transfer, Vibration testing].