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Bibliographia Humboldtiana Index

Bibliographia Humboldtiana

II. Publications by Humboldt Research Fellows from Germany in 2017

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
  • S. A. Katsyuba, M. V. Vener, E. E. Zvereva, J. G. Brandenburg: The role of london dispersion interactions in strong and moderate intermolecular hydrogen bonds in the crystal and in the gas phase. In: Chem. Phys. Lett.. 672, 2017, p. 124 - 127 [hydrogen bond infrared spectroscopy London dispersion interaction electron density topology].

  • L. Liu, J. G. Brandenburg, S. Grimme: On the hydrogen activation by frustrated Lewis pairs in solid state: benchmark studies and theoretical insights. In: Phil. Trans. A. 375, 2017, p. 20170006 [hydrogen activation, metal free catalysis, solid state chemistry, density functional theory].

  • H. Buchholz, R. K. Hylton, J. G. Brandenburg, A. Seidel-Morgenstern, H. Lorenz, M. Stein, S. L. Price: The thermochemistry of racemic and enantiopure organic crystals for predicting enantiomer separation. In: Cryst. Growth Des.. 8, 2017, p. 4319 - 4324 [chiral separation, molecular crystals, chirality, thermodynamics, ab initio computational prediction].

  • S. L. Price, J. G. Brandenburg: Molecular Crystal Structure Prediction. In: Non-covalent interactions in Quantum Chemistry and Physics. (Ed. G. DiLabio, A. Otero-de-la-Roza) Melbourne, Australia: Elsevier, 2017, p. 333 - 364 [crystal structure prediction, molecular solids, CSP blind test, CSP in pharmaceutical development ].

  • Y. S. Al-Hamdani, M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J. G. Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko, A. Michaelides: Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy. In: J. Chem. Phys.. 147, 2017, p. 44710 [boron nitride, water adsorption, quantum Monte-Carlo, coupled cluster theory, random phase approximation, perturbation theory].

  • J. G. Brandenburg, J. Potticary, H. A. Sparkes, S. L. Price, S. R. Hall: Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations. In: J. Phys. Chem. Lett.. 8, 2017, p. 4319 - 4324 [thermal expansion, organic crystal, carbamazepine, electronic structure method, quasi-harmonic approximation].

Cromm, Dr. Philipp Maximilian

Max-Planck-Institut für molekulare Physiologie, United States of America
Field of research: Organic chemistry
Host: Prof. Dr. Craig M. Crews Yale University
  • Philipp M. Cromm, Craig M. Crews : The Proteasome in Modern Drug Discovery: Second Life of a Highly Valuable Drug Target. In: ACS Central Science. 3, 2017, p. 830 - 838 [Chemical Biology, Proteasome, Protein Degradation, Medicinal Chemistry].

  • Philipp M. Cromm, Craig M. Crews: Targeted Protein Degradation: from Chemical Biology to Drug Discovery. In: Cell Chem. Biol.. 24, 2017, p. p1181 - 1190.

  • Philipp Ottis, Momar Toure, Philipp M. Cromm, Eunhwa Ko, Jeffrey L. Gustafson, Craig M. Crews: Assessing Different E3 Ligases for Small Molecule Induced Protein Ubiquitination and Degradation. In: ACS Chem. Biol.. 12, 2017, p. 2570 - 2578.

Klein, Dr. Johannes E. M. N.

Universität Stuttgart, Netherlands
Field of research: Inorganic chemistry
Host: Prof. Dr. Lawrence Que, Jr. University of Minnesota
  • Ang Zhou, Jai Prakash, Gregory T. Rohde, Johannes E. M. N. Klein, Scott T. Kleespies, Apparao Draksharapu, Ruixi Fan, Yisong Guo, Christopher J. Cramer, Lawrence Que Jr.: The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe–O–M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers. In: Inorganic Chemistry. 56, 2017, p. 518 - 527.

  • Jennifer O. Bigelow, Jason England, Johannes E. M. N. Klein, Erik R. Farquhar, Jonathan R. Frisch, Marlène Martinho, Debasish Mandal, Eckard Münck, Sason Shaik, and Lawrence Que, Jr.: Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity. In: Inorganic Chemistry. 56, 2017, p. 3287 - 3301.

  • Alexander M. Khenkin, Madhu Vedichi, Linda J. W. Shimon, Matthew A. Cranswick, Johannes E. M. N. Klein, Lawrence Que Jr., and Ronny Neumann: Hydrogen-Atom Transfer Oxidation with H2O2 Catalyzed by [FeII(1,2-bis(2,2′-bipyridyl-6-yl)ethane(H2O)2]2+: Likely Involvement of a (μ-Hydroxo)(μ-1,2-peroxo)diiron(III) Intermediate. In: Israel Journal of Chemistry. 57, 2017, p. 990 - 998.

  • Johannes E. M. N. Klein, Gerald Knizia, Laura Nunes dos Santos Comprido, Johannes Kästner and A. Stephen K. Hashmi: C(sp3)−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?. In: Chemistry - A European Journal. 23, 2017, p. 16097 - 16103.

  • Wei-Min Ching, Ang Zhou, Johannes E. M. N. Klein, Ruixi Fan, Gerald Knizia, Christopher J. Cramer, Yisong Guo, and Lawrence Que Jr. : Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand. In: Inorg. Chem.. 56, 2017, p. 11129 - 11140.

  • Pragya Verma, Zoltan Varga, Johannes E. M. N. Klein, Christopher J. Cramer, Lawrence Que, Jr. and Donald G. Truhlar: Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes. In: Phys. Chem. Chem. Phys.. 19, 2017, p. 13049 - 13069.

  • Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner and A. Stephen K. Hashmi: On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways. In: Chemistry - A European Journal. 23, 2017, p. 10901 - 10905.

  • Apparao Draksharapu, Waqas Rasheed, Johannes E. M. N. Klein and Lawrence Que Jr.: Facile and Reversible Formation of Iron(III)–Oxo–Cerium(IV) Adducts from Nonheme Oxoiron(IV) Complexes and Cerium(III). In: Angewandte Chemie International Edition. 56, 2017, p. 9091 - 9095.

Margraf, Dr. Johannes Theo

Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany
Field of research: Theoretical chemistry
Host: Prof. Dr. Rodney J. Bartlett University of Florida
  • DS Ranasinghe, JT Margraf, Y Jin, RJ Bartlett: Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?. In: Journal of Chemical Physics. 146, 2017, p. 034102.

  • JT Margraf, DS Ranasinghe, RJ Bartlett: Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets. In: Phys. Chem. Chem. Phys.. 19, 2017, p. 9798.

Pöppler, Dr. Ann-Christin

Julius-Maximilians-Universität Würzburg, Germany
Field of research: Spectroscopy
Host: Prof. Dr. Steven P. Brown University of Warwick
  • Ann-Christin Pöppler, David Walker and Steven P. Brown : A combined NMR crystallographic and PXRD investigation of the structure-directing role of water molecules in orotic acid and its lithium and magnesium salts. In: CrystEngComm. 19, 2017, p. 224 - 236 [NMR Crystallography, Solid-State NMR, Hydrates].

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, Annika K. Meyer, Dieter Lentz: Solid State Structures of Fluorine-rich Fluoranthenes. In: CrystEngComm. 19, 2017, p. 1328 - 1333 [Crystal Engineering X-ray Diffraction Single-crystal X-ray analysis Fluorine Chemistry Organofluorine Chemistry].

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 S Ulusoy, Daniil Andrienko, Iain D Boyd, Rigoberto Hernandez: Quantal treatment of O2--Ar vibrational relaxation at hypersonic temperatures. In: 55th AIAA Aerospace Sciences Meeting. 2017, p. 0661 [inelastic scattering, hypersonic speeds, non equilibrium processes].