Forschungsergebnisse

The cancer-associated U2AF35 470A>G (Q157R) mutation creates an in-frame alternative 5' splice site that impacts on splicing regulation in Q157R patients
Olga Herdt, Alexander Neumann, Bernd Timmermann, Florian Heyd
RNA. 2017 Sep 11. pii: rna.061432.117. DOI
Isovalent AgIII/AgIII, AgII/AgII, Mixed-Valent AgII/AgIII, and Corrolato-Based Mixed-Valency in β,β′-Linked [Bis{corrolato-silver}]n Complexes
B. Patra, S. Sobottka, W. Sinha, B. Sarkar, S. Kar
Chem. Eur. J. 2017 DOI
Ruthenium Complexes with Strongly Electron-Donating Terpyridine Ligands: Effect of the Working Electrode on Electrochemical and Spectroelectrochemical Properties
J. Klein, A. Stuckmann, S. Sobottka, L. Suntrup, M. van der Meer, P. Hommes, H.-U. Reißig and B. Sarkar
Chem. Eur. J. 2017, 23, 12314 DOI
The Power of Ferrocene, Mesoionic Carbenes and Gold: Redox-Switchable Catalysis
S. Klenk, S. Rupf, L. Suntrup, M. van der Meer and B. Sarkar
Organometallics 2017, 36, 2026 DOI
A Divalent Pentastable Redox-Switchable Donor-Acceptor Rotaxane
H. V. Schröder, H. Hupatz, A. Achazi, S. Sobottka, B. Sarkar, B. Paulus and C. A. Schalley
Chem. Eur. J. 2017, 23, 2960 DOI
Ruthenium-Ruthenium Bonded [Bis{corrolato-ruthenium(III)}]n (n = 0, +1, -1) Complexes: Model Compounds for the Photosynthetic Special Pair
W. Sinha, M. G. Sommer, L. Hettmanczyk, B. Patra, V. Filippou, B. Sarkar and S. Kar
Chem. Eur. J. 2017, 23, 2396 DOI
Heteromultimetallic Complexes with Redox-Active Mesoionic Carbenes: Control of Donor Properties and Redox-Induced Catalysis
L. Hettmanczyk, L. Suntrup, S. Klenk, C. Hoyer and B. Sarkar
Chem. Eur. J. 2017, 23, 576 DOI
Control of Complex Formation through Peripheral Substituents in Click-Tripodal Ligands: Structural Diversity in Homo- and Heterodinuclear Cobalt-Azido Complexes
M. G. Sommer, R. Marx, D. Schweinfurth, Y. Rechkemmer, P. Neugebauer, M. van der Meer, S. Hohloch, S. Demeshko, F. Meyer, J. van Slageren and B. Sarkar
Inorg. Chem. 2017, 56, 402 DOI
Plastid genome structure and phylogenomics of Nymphaeales: conserved gene order and new insights into relationships
Michael Gruenstaeudl, Lars Nauheimer, Thomas Borsch
Plant Systematics and Evolution, 2017 DOI
Protonation/ Reduction Dynamics at the [4Fe-4S] Subsite of the Hydrogen-forming Cofactor in [FeFe]-Hydrogenases
Moritz Senger , Stefan Mebs , Jifu Duan , Olga Shulenina , Konstantin Laun , Leonie Kertess , Florian Wittkamp , Ulf-Peter Apfel , Thomas Happe , Martin Winkler , Michael Haumann, Sven Timo Stripp
Phys. Chem. Chem. Phys., 2017 DOI
Bridging Hydride at Reduced H‑Cluster Species in [FeFe]-Hydrogenases Revealed by Infrared Spectroscopy, Isotope Editing, and Quantum Chemistry
Stefan Mebs, Moritz Senger, Jifu Duan, Florian Wittkamp, Ulf-Peter Apfel, Thomas Happe, Martin Winkler, Sven T. Stripp, and Michael Haumann
J. Am. Chem. Soc. 2017, 139, 12157–12160
Effective Intermediate-Spin Iron in O2-Transporting Heme Proteins
Nils Schuth, Stefan Mebs, Dennis Huwald, Pierre Wrzolek, Matthias Schwalbe, Anja Hemschemeier, Michael Haumann
PNAS, 2017, 114, 8556-8561
Spontaneous Si-C Bond Cleavage in (TriphosSi)-Nickel Complexes
Anette Petuker, Stefan Mebs, Nils Schuth, Philipp Gerschel, Manuel Seidel, Bert Mallick, Maurice van Gastel, Michael Haumann, Ulf-Peter Apfel
Dalton Trans. 2017, 46, 907-917
Protonation and sulfido versus oxo ligation changes at the molybdenum cofactor in xanthine dehydrogenase (XDH) variants studied by X-ray absorption spectroscopy
Stefan Reschke, Stefan Mebs, Peer Schrapers, Kajsa G. V. Sigfridsson-Clauss, Ramona Kositzki, Silke Leimkühler, Michael Haumann
Inorg. Chem. 2017, 56, 2165-2176
Charge Effects on the Efflorescence in Single Levitated Droplets
Gunter Hermann, Yan Zhang, Bernhard Wassermann, Henry Fischer, Marcel Quennet, and Eckart Rühl
J. Phys. Chem. A, Article ASAP, August 16, 2017 DOI
Body Temperature Cycles Control Rhythmic Alternative Splicing in Mammals
Marco Preußner, Gesine Goldammer, Alexander Neumann, Tom Haltenhof, Pia Rautenstrauch, Michaela Müller-McNicoll, Florian Heyd
Mol Cell. 2017 Jun 22. pii: S1097-2765(17)30408-2 DOI
Sub-Paratethyan origin and Middle to Late Miocene principal diversification of the Lactucinae (Compositae: Cichorieae) inferred from molecular phylogenetics, divergence-dating and biogeographic analysis
Kilian, Norbert; Sennikov, Alexander; Wang, Ze-Huan; Gemeinholzer, Birgit; Zhang, Jian-Wen
Taxon, 66, 675–703, 23 June 2017
Ligand-Specific Restriction of Extracellular Conformational Dynamics Constrains Signaling of the M2 Muscarinic Receptor
Marcel Bermudez, Andreas Bock, Fabian Krebs, Ulrike Holzgrabe, Klaus Mohr, Martin J. Lohse and Gerhard Wolber
ACS Chem. Biol. (2017) DOI
Assimilation of pseudo-tree-ring-width observations into an atmospheric general circulation model
Walter Acevedo, Bijan Fallah, Sebastian Reich, and Ulrich Cubasch
Clim. Past, 13, 545–557, 2017 DOI
Assessing causality and delay within a frequency band
J. Breitung, S. Schreiber
Econometrics and Statistics (2017) DOI
Statistical hybrid detection and the inference of ancestral distribution areas in Tolpis (Asteraceae)
Michael Gruenstaeudl, Bryan C. Carstens, Arnoldo Santos-Guerra, Robert K. Jansen
Biol J Linn Soc blw014 (2017) Link
Dynamic diversification history with rate upshifts in Holarctic bell-flowers (Campanula and allies)
Katy E. Jones, Nadja Korotkova, Jörn Petersen, Tilo Henning, Thomas Borsch and Norbert Kilian
Cladistics (2017) DOI
A Spiking Neurocomputational Model of High-Frequency Oscillatory Brain Responses to Words and Pseudowords
Max Garagnani, Guglielmo Lucchese, Rosario Tomasello, Thomas Wennekers and Friedemann Pulvermüller
Front. Comput. Neurosci. 10:145 (2017) DOI
Crystal Structure Determination of the Pentagonal-Pyramidal Hexamethylbenzene Dication C6(CH3)62+
Moritz Malischewski, Konrad Seppelt
Angew. Chem. Int. Ed. 2017, 56, 368.
Estimating the density of ethnic minorities and aged people in Berlin: Multivariate kernel density estimation applied to sensitive geo-referenced administrative data protected via measurement error
Marcus Groß, Ulrich Rendtel, Timo Schmid, Sebastian Schmon, Nikos Tzavidis
J. R. Statist. Soc. A (2017) 180, Part 1, pp. 161–1 DOI
DRIFTS study of CO adsorption on Pt nanoparticles supported by DFT calculations
Claudia Lentz, Sara Panahian Jand, Julia Melke, Christina Roth, Payam Kaghazchi
Journal of Molecular Catalysis A: Chemical, Volume 426, Part A, January 2017, Pages 1–9 DOI
Structural Snapshots in the Copper(II) Induced Azide-Nitrile Cycloaddition: Effect of Peripheral Ligand Substituents on the Formation of Unsupported µ1,1-Azido vs. µ1,4-Tetrazolato Bridged Complexes
M. G. Sommer, Y. Rechkemmer, L. Suntrup, S. Hohloch, M. van der Meer, J. van Slageren and B. Sarkar
Dalton Trans. 2016, 45, 17770 DOI
Ruthenium Azocarboxamide Half-Sandwich Complexes: Influence of the Coordination Mode on the Electronic Structure and Activity in Base-Free Transfer Hydrogenation Catalysis
M. G. Sommer, S. Marinova, M. J. Krafft, D. Urankar, D. Schweinfurth, M. Bubrin, J. Kosmrlj and B. Sarkar
Organometallics 2016, 35, 2840 DOI
Stepwise Isotope Editing of [FeFe]-Hydrogenases Exposes Cofactor Dynamics
Moritz Senger, Stefan Mebs, Jifu Duan, Joachim Heberle, Michael Haumann, Sven T. Stripp
PNAS 2016, 113, 8454-8459
Protonation state of MnFe and FeFe cofactors in a ligand binding oxidase revealed by X‑ray absorption, emission, and vibrational spectroscopy and QM/MM calculations
Ramona Kositzki, Stefan Mebs, Jennifer Marx, Julia J. Griese, Nils Schuth, Martin Högbom, Volker Schünemann, Michael Haumann
Inorg. Chem. 2016, 55, 9869-9885
Axial ligation and redox changes at the cobalt ion in cobalamin bound to corrinoid iron-sulfur protein (CoFeSP) characterized by XAS and DFT
Peer Schrapers, Stefan Mebs, Sebastian Götzl, Sandra E. Hennig, Holger Dau, Holger Dobbek, Michael Haumann
PLOS ONE 2016 DOI
Biomimetic mono- and di-nuclear Ni(I) and Ni(II) complexes studied by X-ray absorption and emission spectroscopy and quantum chemical calculations
Nils Schuth, Stefan Mebs, Henrike Gehring, Bettina Horn, Patrick Holze, Ramona Kositzki, Peer Schrapers, Christian Limberg, Michael Haumann
J. Phys. Conf. Ser. 2016, 712, 012134
Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT*
F. Weber, C. Müller, B. Paulus, P. Reinhardt
Mol. Phys., 114, 1089-1109 (2016) DOI
  Application of Range-Separated DFT functionals to Metal Graphene Interactions
Fabian Weber
Master's Thesis, Freie Universität Berlin, 2016
Investigation of Weak Interactions at Cryogenic Conditions
Maxim Gawrilow
Master's thesis, FU Berlin, 2016
  Structural Proof for the First Dianion of a Polychloride: Investigation of [Cl8]2-
Robin Brückner, Patrick Pröhm, Anja Wiesner, Simon Steinhauer, Carsten Müller, Sebastian Riedel
Angew. Chem. Int. Ed. 2016, 55, 10904-10908 (Angew. Chem. 2016, 128, 11064-11068) DOI
First Principles Calculations for the Semiconductor Material Kesterite Cu2ZnSnS4 and Se-containing Derivatives
Marcel Quennet
Dissertation, FU Berlin, 2016
Assessment of the regional suitability of short rotation coppice in Germany
Hartwich, J.
Dissertation. Freie Universität Berlin - Institut für Geographische Wissenschaften (2016) Link
Hydrologic modelling of changes in the water balance due to the impact of woody biomass production in the North German Plain
Hartwich, J.; Schmidt, M.; Bölscher, J.; Reinhardt-Imjela, C.; Murach, D. & Schulte, A.
Environmental Earth Sciences 75 (15) (2016) DOI
2,6-Dipicolinoylbis(N,N-dialkylthioureas) as versatile building blocks for oligo- and polynuclear architectures
H. H. Nguyen, J. J. Jegathesh, A. Takiden, D. Hauenstein, C. T. Pham, C. D. Lea and U. Abram
Dalton Trans., 2016,45, 10771-10779 DOI
Conceptual grounding of language in action and perception: a neurocomputational model of the emergence of category specificity and semantic hubs
Max Garagnani and Friedemann Pulvermüller
The European Journal of Neuroscience, 43(6), 721–737, 2016. DOI
Poverty estimation methods applied to Mexico
Natalia Rojas
Master's Thesis, FU Berlin, 2016
Structural determinants of diphenethylamines for interaction with the κ opioid receptor: Synthesis, pharmacology and molecular modeling studies
Elena Guerrieri, Marcel Bermudez, Gerhard Wolber, Ilona P Berzetei-Gurske, Helmut Schmidhammer, Mariana Spetea
Bioorg. Med. Chem. Lett. (2016) DOI
CommonCOW: Massively Huge Web Corpora from CommonCrawl Data and a Method to Distribute them Freely under Restrictive EU Copyright Laws
Roland Schäfer
Proceedings of the Tenth International Conference on Language Resources and Evaluation (LREC 2016) Link
Time-dependent description of the predissociation of N2+ in the C2Σu+ state
B. Paulus, J. F. Pérez-Torres, and C. Stemmle
Phys. Rev. A 94, 053423 – Published 28 November 2016 Link
Longitudinal analysis of the strengths and difficulties questionnaire scores of the millennium cohort study children in England using quantile and M-quantile multilevel models
Nikos Tzavidis, Nicola Salvati, Timo Schmid, Eirini Flouri, Emily Midouhas
Journal of the Royal Statistical Society: Series A, 2016, 179, 427 – 452 DOI
Outlier Robust Small-Area Estimation Under Spatial Correlation
Timo Schmid, Nikos Tzavidis, Ralf Münnich, Ray Chambers
Scandinavian Journal of Statistics, Vol. 43: 806 –826, 2016 DOI
Simulation Tools for Small Area Estimation: Introducing the R-Package saeSIM
Sebastian Warnholz, Timo Schmid
Austrian Journal of Statistics, March 2016, Volume 45, 55–69 DOI
  On Space Groups and Dirichlet-Voronoi Stereohedra
Moritz W. Schmitt
Dissertation, FU Berlin, 2016 Link
  Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement
L.K.S. von Krbek, A.J. Achazi, M. Solleder, M. Weber, B. Paulus, C.A. Schalley
Chem. Eur. J. 2016, 22, 15475-15484 DOI
Density-based cluster algorithms for the identification of core sets
Oliver Lemke and Bettina G. Keller
J. Chem. Phys. 145, 164104 (2016) DOI
Protonation State-Dependent Communication in Cytochrome c Oxidase
Mahdi Bagherpoor Helabad, Tahereh Ghane, Marco Reidelbach, Anna Lena Woelke, Ernst Walter Knapp, Petra Imhof
Biophysical Journal 111 (2016), Pages 492-503 DOI
Band-gap control in phosphorene/BN structures from first-principles calculations
Lukas Eugen Marsoner Steinkasserer, Simon Suhr, and Beate Paulus
Phys. Rev. B 94, 125444 (2016) DOI
An intra-domain allosteric network modulates the calcium affinity of the C-type lectin receptor Langerin
J. Hanske, S. Aleksić, M. Ballaschk, M. Jurk, E. Shanina, M. Beerbaum, P. Schmieder, B.G. Keller, C. Rademacher
J. Am. Chem. Soc. 138 (2016), 12176−12186 DOI
The estimation uncertainty of permanent-transitory decompositions in co-integrated systems
Sven Schreiber
Econometric Reviews (2016) DOI
Emergence of global scaling behaviour in the coupled Earth-atmosphere interaction
Fallah, B. et al.
Sci. Rep. 6, 34005 (2016) DOI
  Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes
S. Lei, B. Paulus, S. Li, B. Schmidt
J. Comp. Chem. 37, 1313-1320 (2016), DOI
  Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
S. Lei and B. Paulus
Z. Phys. Chem. 230, 651–666 (2016), DOI
Strong 1D localization and highly anisotropic electron–hole masses in heavy-halogen functionalized graphenes
Lukas Eugen Marsoner Steinkasserer, Alessandra Zarantonelloa and Beate Paulus
Phys. Chem. Chem. Phys., 2016,18, 25629-25636 DOI
Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-Coupled Receptor
Andreas Bock, Marcel Bermudez, Fabian Krebs, Carlo Matera, Brian Chirinda, Dominique Sydow, Clelia Dallanoce, Ulrike Holzgrabe, Marco De Amici, Martin J. Lohse, Gerhard Wolber and Klaus Mohr
J. Biol. Chem. (2016) DOI
DFT calculations of hyperfine coupling constants of organic π radicals and comparison with empirical equations and experiment
Burkhard Kirste
Magnetic Resonance in Chemistry, 2016 DOI
  Molecular Dynamics simulation data of the twenty encoded amino acids in different force fields
F .Vitalini, F. Noé and B. G. Keller
Data Br. 7 (2016) 582–590, 10.1016/j.dib.2016.02.086 DOI
Comparative theoretical study of adsorption of lithium polysulfides (Li2Sx) on pristine and defective graphene
Sara Panahian Jand, Yanxin Chen, Payam Kaghazchi
Journal of Power Sources Volume 308, 15 March 2016, Pages 166–171 DOI
Response of semi-arid savanna vegetation composition towards grazing along a precipitation gradient - The effect of including plant heterogeneity into an ecohydrological savanna model
Tong Guo, Dirk Lohmann, Gregor Ratzmann, Britta Tietjen
Ecological Modelling, Volume 325, 10 April 2016, Pages 47–56 DOI
Unique features of a global human ectoparasite identified through sequencing of the bed bug genome
Benoit J. B., Z. N. Adelman, K. Reinhardt, A. Dolan, M. Poelchau, E. C. Jennings, E. M. Szuter, R. W. Hagan, H. Gujar, J. N. Shukla, F. Zhu, M. Mohan, D. R. Nelson, A. J. Rosendale, C. Derst, V. Resnik, S. Wernig, P. Menegazzi, C. Wegener, N. Peschel, J. M. Hendershot, W. Blenau, R. Predel, P. R. Johnston, P. Ioannidis, R. M. Waterhouse, R. Nauen, C. Schorn, M. Ott, F. Maiwald, J. S. Johnston, A. D. Gondhalekar, M. E. Scharf, B. F. Peterson, K. R. Raje, B. A. Hottel, D. Armisén, A. J. J. Crumière, P. N. Refki, M. E. Santos, E. Sghaier, S. Viala, A. Khila, S. Ahn, C. Childers, C. Lee, H. Lin, D. S. T. Hughes, E. J. Duncan, S. C. Murali, J. Qu, S. Dugan, S. L. Lee, H. Chao, H. Dinh, Y. Han, H. Doddapaneni, K. C. Worley, D. M. Muzny, D. Wheeler, K. A. Panfilio, I. M. V. Jentzsch, E. L. Vargo, W. Booth, M. Friedrich, M. T. Weirauch, M. A. E. Anderson, J. W. Jones, O. Mittapalli, C. Zhao, J. Zhou, J. D. Evans, G. M. Attardo, H. M. Robertson, E. M. Zdobnov, J. M. C. Ribeiro, R. A. Gibbs, J. H. Werren, S. R. Palli, C. Schal, S. Richards
Nature Communications, 4:10165 DOI
Sex-specific gene expression in the mosquito Culex pipiens f. molestus in response to artificial light at night
Honnen, A. C., P. R. Johnston & M. T. Monaghan
BMC Genomics, 17:22 (2016) DOI
Biomimetic [2Fe-2S] Clusters with Extensively Delocalized Mixed-Valence Iron Centers
Shenglai Yao, Florian Meier, Nils Lindenmaier, Robert Rudolph, Burgert Blom, Mario Adelhardt, Jçrg Sutter, Stefan Mebs, Michael Haumann, Karsten Meyer, Martin Kaupp, Matthias Driess
Angew. Chem. Int. Ed. 2015, 54, 12506-12510
Abrupt versus gradual spin-crossover in prototype ionic Fe(II) and covalent Fe(III) compounds compared by X-ray spectroscopy and quantum chemical calculations
Stefan Mebs, Beatrice Braun, Ramona Kositzki, Christian Limberg, Michael Haumann
Inorg. Chem. 2015, 54, 11606-11624
  A 2D Polychloride Network Glued by Halogen-Halogen Interaction
Robin Brückner, Heike Haller, Simon Steinhauer, Carsten Müller, Sebastian Riedel
Angew. Chem. Int. Ed. 2015, 54, 15579-15583 (Angew. Chem. 2015, 127, 15800 -15804)
  Fluorine Rich Fluorides - New insights into the chemistry of polyfluoride anions
Thomas Vent-Schmidt, Felix Brosi, Jens Metzger, Tobias Schlöder, Xuefeng Wang, Lester Andrews, Carsten Müller, Helmut Beckers, Sebastian Riedel
Angew. Chem. Int. Ed. 2015, 54, 8279-8283 (Angew. Chem. 2015, 127, 8397 - 8401)
  Syntheses, Structures and Conformational Dynamics of 1,3,5-Tris(3″-ethynylbi­phen­yl-2′-yl)benzene Derivatives
D. Trawny, M. Quennet, N. Rades, D. Lentz, B. Paulus, H.-U. Reissig
Eur. J. Org. Chem., 2015, 2015, 4667-4674 DOI
  Low-index surfaces of CoSb3 skutterudites from first principles
L. Hammerschmidt, M. Quennet, K. Töpfer, B. Paulus
Surf. Sci., 2015, 637-638, 124-131 DOI
Heterobimetallic complexes with redox-active mesoionic carbenes as metalloligands: electrochemical properties, electronic structures and catalysis
Lara Hettmanczyk, Sinja Manck, Carolin Hoyer,Stephan Hohloch and Biprajit Sarkar
Chem. Commun., 2015,51, 10949-10952 DOI
The impact of woody biomass production on the water balance of the North German Lowlands - Model setup and calibration
Hartwich, J.; Reinhardt-Imjela, C.; Bölscher, J.; Schulte, A.
Conference Proceedings. International Soil & Water Assessment Tool Conference, Pula, Sardinia, Italy: 1-13 (2015)
Redox Activity and Bond Activation in Iridium–Diamidobenzene Complexes: A Combined Structural, (Spectro)electrochemical, and DFT Investigation
Margarethe van der Meer, Sinja Manck, Sebastian Sobottka, Sebastian Plebst and Biprajit Sarkar
Organometallics, 2015, 34, 5393–5400 DOI
Tuning Ligand Effects and Probing the Inner-Workings of Bond Activation Steps: Generation of Ruthenium Complexes with Tailor-Made Properties
Fritz Weisser, Sebastian Plebst, Stephan Hohloch, Margarethe van der Meer, Sinja Manck, Felix Führer, Vanessa Radtke, Daniel Leichnitz, and Biprajit Sarkar
Inorg. Chem., 2015, 54, 4621–4635 DOI
Anticipating business-cycle turning points in real time using density forecasts from a VAR
Sven Schreiber and Natalia Soldatenkova
Journal of Macroeconomics (2015) DOI
Shapelet-Based Sparse Representation for Landcover Classification of Hyperspectral Images
R. Roscher and B. Waske
IEEE Transactions on Geoscience and Remote Sensing. Vol. PP(99), pp. 1-12. 2015
Landcover classification with self-taught learning on archetypal dictionaries
R. Roscher and C. Römer and B. Waske and L. Plümer
IEEE International Geoscience and Remote Sensing Symposium (IGARSS). July 2015, pp. 2358-2361
A numerical model study on the behaviour of Asian summer monsoon and AMOC due to orographic forcing of Tibetan Plateau
Bijan Fallah, Ulrich Cubasch, Kerstin Prömmel, Sahar Sodoudi
Climate Dynamnics 2015, pages 1-11 DOI
Host and Symbiont Jointly Control Gut Microbiota during Complete Metamorphosis
Paul R. Johnston & Jens Rolff
PLoS Pathogens 11(11): e1005246 (2015) DOI
  The neural basis of bilingual language decisions: Activation patterns throughout the word processing network reflect language similarity and identity
Oganian Y., Conrad, M., Aryani, A., Spalek, K. & Heekeren H.R.
Journal of Cognitive Neuroscience (2015) DOI
  Cognitive and neural mechanisms of bilingual decision making: from visual word recognition to decisions under risk
Yulia Oganian
Doctoral Thesis, FU Berlin, 2015
Experimental and Theoretical Investigations of the Existence of CuII, CuIII, and CuIV in Copper Corrolato Complexes
Woormileela Sinha, Michael G. Sommer, Naina Deibel, Fabian Ehret, Prof. Dr. Matthias Bauer, Prof. Dr. Biprajit Sarkar, Dr. Sanjib Kar
Angewandte Chemie, Volume 54, Issue 46, November 9, 2015, Pages 13769–13774 Link
mech-LiCoO2_figure.jpg Mechanism of Li intercalation/deintercalation into/from the surface of LiCoO2
Ashkan Moradabadi and Payam Kaghazchi
Phys. Chem. Chem. Phys., 2015, 17, 22917 Link
Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations
Natalia Kanaan, Ramon Crehuet, and Petra Imhof
J. Phys. Chem. B, 2015, 119 (38), pp 12365–12380 Link
  Beobachtung der Konformationsdynamik von RNA mit Hilfe von MD-Simulation
Lukas Schmidt
Batchelor Thesis, FU Berlin, 2015
Structural Characteristics of the Allosteric Binding Site Represent a Key to Subtype Selective Modulators of Muscarinic Acetylcholine Receptors
Marcel Bermudez, Christin Rakers and Gerhard Wolber
Molecular Informatics; Volume 34, Issue 8, pages 526–530 (2015) DOI
  Structural Basis for Tailor-Made Modulation of G Protein Coupled Receptor Functionality
Marcel Bermudez Sasso
Doctoral Thesis, FU Berlin, 2015 Link
  ReVO and ReVNPh complexes with pentadentate benzamidines – Synthesis, structural characterization and DFT valuation of isomeric complexes
Hung Huy Nguyen, Chien Thang Pham, Ulrich Abram
Polyhedron, Volume 99, 15 October 2015, Pages 216–222 DOI
On the origin of anisotropic lithiation of silicon
Jochen Rohrer, Ashkan Moradabadi, Karsten Albe, Payam Kaghazchi
Journal of Power Sources Volume 293, 20 October 2015, Pages 221–227 DOI
Hybrid density functional calculations of the surface electronic structure of GdN
Lukas Eugen Marsoner Steinkasserer, Beate Paulus, and Nicola Gaston
Phys. Rev. B 91, 235148 – Published 29 June 2015 DOI
Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N2O as an example
Carsten Müller and Daniel Spångberg
Journal of Computational Chemistry, Volume 36, Issue 18, pages 1420–1427, July 5, 2015 DOI
  Impact of secondary structure and hydration water on the dielectric spectrum of poly-alanine and possible relation to the debate on slaved versus slaving water
Klaus F. Rinne, Julius C. F. Schulz and Roland R. Netz
J. Chem. Phys. 142, 215104 (2015) DOI
  Aqueous Dielectric Effects
Klaus F. Rinne
Doctoral Thesis, FU Berlin, 2015 Link
  Female transcriptomic response to male genetic and nongenetic ejaculate variation
Oliver Otti, Paul R. Johnston, Gavin J. Horsburgh, Juan Galindo, and Klaus Reinhardt
Behavioral Ecology (2015), 26(3), 681–688 DOI
  Gating the photochromism of an azobenzene by strong host–guest interactions in a divalent pseudo[2]rotaxane
Mirko Lohse, Karol Nowosinski, Nora L. Traulsen, Andreas J. Achazi, Larissa K. S. von Krbek, Beate Paulus, Christoph A. Schalley and Stefan Hecht
Chemical Communications (2015) DOI
  First principle investigation of the linker length effects on the thermodynamics of divalent pseudorotaxanes
Andreas J. Achazi, Doreen Mollenhauer and Beate Paulus
Beilstein J. Org. Chem. 2015, 11, 687–692 DOI
Identification of viruses associated with larvae of the dragonfly Leucorrhinia dubia, and damselfly Coenagrion puella from RNA sequencing data
PR Johnston, DJ Mikolajewski, J Rolff
International Journal of Odonatology 18 (1), 81-88 (2015) Link
Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study
Lukas Eugen Marsoner Steinkasserer, Nicola Gaston and Beate Paulus
J. Chem. Phys. 142, 154701 (2015) DOI
  Theoretical and experimental investigation of crown/ammonium complexes in solution
Andreas J. Achazi, Larissa K. S. von Krbek, Christoph A. Schalley und Beate Paulus
Journal of Computational Chemistry (2015) DOI
Towards Paleoclimate Reanalysis via Ensemble Kalman Filtering, Proxy Forward Modeling and Fuzzy Logic
Walter Acevedo
Doctoral Thesis, FU Berlin, 2015
Microwave-induced dynamic switching of magnetic skyrmion cores in nanodots
Bin Zhang, Weiwei Wang, Marijan Beg, Hans Fangohr and Wolfgang Kuch
Appl. Phys. Lett. 106, 102401 (2015) DOI
Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics
Jérémie Mortier, Elisabeth K. Nyakatura, Oliver Reimann, Susanne Huhmann, Jan O. Daldrop, Carsten Baldauf, Gerhard Wolber, Markus S. Miettinen, and Beate Koksch
J. Chem. Inf. Model., Article ASAP (2015) DOI
Fourier analysis of the nuclear flux density in diatomic molecules: A complementary tool to map potential-energy curves and to characterize vibrational wave functions
Jhon Fredy Perez-Torres
Phys Rev A 91, 022510 (2015) Link
Structural and thermoelectric properties of FeSb3 skutterudite thin films
M. V. Daniel, L. Hammerschmidt, C. Schmidt, F. Timmermann, J. Franke, N. Jöhrmann, M. Hietschold, D. C. Johnson, B. Paulus, M. Albrecht
Phys. Rev. B 91, 085410 (2015) DOI
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J. Phys. Chem. A 2010, 114, 10185-10196
A simple procedure for the derivation of electron density based surfaces of drug receptor complexes from a combination of X-ray data and theoretical calculations
S. Mebs, A. Lüth, P. Luger
Bioorganic & Medicinal Chemistry 2010, 18, 5965-5974
The Two Structures of the Hexafluorobenzene Radical Cation, C6F6+
H. Shorafa, D. Mollenhauer, B. Paulus, K. Seppelt
Angew. Chem. Int. Ed. 48, 5845 (2009) DOI
  Temperature, Surface, and Coverage-Induced Conformational Changes of Azobenzene Derivatives on Cu(001)
M. Piantek, J. Miguel, A. Krüger, C. Navío, M. Bernien, D. K. Ball, K. Hermann, and W. Kuch
J. Phys. Chem C 113, 20307 (2009) Link
  Reversing the Thermal Stability of a Molecular Switch on a Gold Surface: Ring-Opening Reaction of Nitrospiropyran
M. Piantek, G. Schulze, M. Koch, K. J. Franke, F. Leyssner, A. Krüger, C. Navío, J. Miguel, M. Bernien, M. Wolf, W. Kuch, P. Tegeder, and J.I. Pascual
J. Am. Chem. Soc. 131, 12729 (2009) Link
  Femtosecond polarization resolved spectroscopy: A tool for determination of the 3D orientation of electronic transition dipole moments and identification of configurational isomers
M. Theisen, M. Linke, M. Kerbs, H. Fidder, M.M. El-Amine, A. Zacarias and K. Heyne
J. Chem. Phys. Vol. 131, Article 124511 (2009) DOI
Assessment of transmission distortion on chromosome 6p in healthy individuals using tagSNPs
P.S. Santos, J. Höhne, P. Schlattmann, I.R. König, A. Ziegler, B. Uchanska-Ziegler, A. Ziegler
European Journal of Human Genetics advance online publication 4 March 2009 DOI
Electron Densities of three B12-Vitamins
S. Mebs, J. Henn, B. Dittrich, C. Paulmann, P. Luger
J. Phys. Chem. A 2009, 113, 8366-8378
A Combined Photoelectron Spectroscopy and ab Initio Study of the Adsorbate System O2/PbTe(001) and the Oxide Layer Growth Kinetics
Lada V. Yashina, Tatiana S. Zyubina, Ralph Püttner, Alexander S. Zyubin, Vladimir I. Shtanov and Egor V. Tikhonov
J. Phys. Chem. C, 2008, 112 (50), pp 19995–20006 DOI
Selenirenium and Tellurirenium Ions
H. Poleschner, K. Seppelt
Angewandte Chemie (International ed. in English) 2008;47(34):6461-4 DOI
Well-Defined Stibonic and Tellurinic Acids
J. Beckmann, P. Finke, M. Hesse, B. Wettig
Angew. Chem. Int. Ed. 2008, 47, 9982-9984 DOI
Aryltellurenyl Cation stabilized by N-Heterocyclic Carbene
J. Beckmann, P. Finke, S. Heitz, M. Hesse
Eur. J. Inorg. Chem. 2008, 1921-1925 DOI
Three-Dimensional Orientation of the Qy Electronic Transition Dipole Moment within the Chlorophyll a Molecule Determined by Femtosecond Polarization Resolved VIS Pump-IR Probe Spectroscopy
M. Linke, A. Lauer, T. v. Haimberger, A. Zacarias und K. Heyne
J. Am. Chem. Soc., 2008, 130 (45), pp 14904-14905 Link
Experimental Evidence of the Applicability of Colebrook and Borda Carnot-Type Head Loss Formulas in Transient Slug Test Analysis
M.A. Zenner
Journal of Hydraulic Engineering, Vol. 134, No. 5, p. 644-651, ASCE (2008) DOI
Electron density of a new EGFR Tyrokinase-inhibitor at 100 K, consideration of different models
S. Mebs, A. Lüth, W. Löwe, C. Paulmann, P. Luger
Z. Kristallogr. 2008, 223/8, 502-515
Size-Effects in Clusters and Free Nanoparticles Probed by Soft X-Rays
R. Lewinski, C. Graf, B. Langer, R. Flesch, H. Bresch, B. Wassermann und E. Rühl
Eur. J. Phys. Special Topics 169, 67-72 (2009) DOI
Formation of Mixed Valent Aryltellurenyl Halides RX2TeTeR (X = Cl, Br; R = Ph, 2,6-Mes2C6H3; Mes=2,4,6-Me3C6H2)
J. Beckmann, M. Hesse, H. Poleschner, K. Seppelt
Angew. Chem. Int. Ed. 2007, 46, 8277-8280 DOI
Experimental charge density of an L-phenylalanine formic acid complex with a short hydrogen bond determined at 25 K
S. Mebs, M. Messerschmidt, P. Luger
Z. Kristallogr. 2006, 221/9, 656-664
Vibration focusing in two dimensions: Constructing elliptical mirrors on the nanoscale
B. Wassermann, W. Theis, and K.-H. Rieder
Phys. Rev. B 73, 241405 (2006) Link
High Frequency Surface Vibrational Modes and Relaxation of MgO Nanocrystals
B. Wassermann and K.-H. Rieder
Phys. Rev. Lett. 88, 045501 (2006)
First Detection of a Selenenyl Fluoride Ar-Se-F, by NMR Spectroscopy: The Nature of Ar2Se2/XeF2 and ArSe-SiMe3/XeF2 Reagents
H. Poleschner, K. Seppelt
Chem. Europ. J. 2004, 10, 6565-6574 Link
Analysis of Slug Tests in Bypassed Wells
M.A. Zenner
Journal of Hydrology, Vol. 263, p. 72-91, Elsevier (2002) Link
Picosecond laser control of bond-selective dissociation and clockwise and anticlockwise rotation of the dissociation fragments: applications to a three-dimensional model of HONO2 in the ground electronic state
M. Oppel, G.K. Paramonov
Chemical Physics, Volume 250, Issue 2, 1 December 1999, Pages 131–143 Link
Selective vibronic excitation and bond breaking by picosecond UV and IR laser pulses: application to a two-dimensional model of HONO2
M. Oppel, G.K. Paramonov
Chemical Physics Letters, Volume 313, Issues 1–2, 5 November 1999, Pages 332–340 Link
Ultrafast laser control of vibrational dynamics for a two-dimensional model of HONO2 in the ground electronic state: separation of conformers, control of the bond length, selective preparation of the discrete and the continuum states
M Oppel, G.K Paramonov
Chemical Physics, Volume 232, Issues 1–2, 15 June 1998, Pages 111–130 Link

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