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
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
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
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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.
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  Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes
S. Lei, B. Paulus, S. Li, B. Schmidt
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  Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
S. Lei and B. Paulus
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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
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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
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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
The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)−Azido Complex
David Schweinfurth, Michael G. Sommer, Mihail Atanasov, Serhiy Demeshko, Stephan Hohloch, Franc Meyer, Frank Neese, and Biprajit Sarkar
J. Am. Chem. Soc. 2015, 137, 1993−2005 DOI
Electron Correlation at the MgF2(110) Surface: A Comparison of Incremental and Local Correlation Methods
Lukas Hammerschmidt, Lorenzo Maschio, Carsten Müller and Beate Paulus
J. Chem. Theory Comput. 11, 252-259 (2015) DOI
  Dynamic Properties of Force Fields
F. Vitalini, A. S. J. S. Mey, F. Noé and B. G. Keller
Journal of Chemical Physics, 142, 0804101; 2015
  A Basis Set for Peptides for the Variational Approach to Conformational Kinetics
F. Vitalini, F. Noé and B. G. Keller
Journal of Chemical Theory and Computation, 11, 3992-4004; 2015
  Ab Initio H2O in Realistic Hydrophilic Confinement
Christoph Allolio, Felix Klameth, Michael Vogel and Daniel Sebastiani
Chem. Phys. Chem., Volume 15, Issue 18, December 15, 2014, Page 3881 DOI
  Wasserhaushaltsmodellierung von Landnutzungsänderungen durch die Anlage von Kurzumtriebsplantagen in ausgewählten Einzugsgebieten im Norddeutschen Tiefland - Modellaufbau von SWAT
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  Shapelet-based sparse image representation for landcover classification of hyperspectral data
Ribana Roscher and Björn Waske
IAPR Workshop on Pattern Recognition in Remote Sensing., pp. 1-6. 2014 PDF
  Constituency parsing of Bulgarian: Word- vs class-based parsing
Masood Ghayoomi, Kiril Simov, and Petya Osenova
In Proceedings of the 9th International Conference on Language Resources and Evaluation, pages 4056–4060, Reykjavik, Iceland, 2014
  Converting an HPSG-based treebank into its parallel dependency-based treeban
Masood Ghayoomi and Jonas Kuhn
In Proceedings of the 9th International Conference on Language Resources and Evaluation, pages 802–809, Reykjavik, Iceland, 2014
  From HPSG-based Persian Treebanking to Parsing: Machine Learning for Data Annotation
Masood Ghayoomi
PhD thesis, Freie Universität Berlin, Berlin, Germany, 2014 Link
  Improvement and comparison of likelihood functions for model calibration and parameter uncertainty analysis within a Markov chain Monte Carlo scheme
Qin-Bo Cheng, Xi Chen, Chong-Yu Xu, Christian Reinhardt-Imjela, Achim Schulte
Journal of Hydrology 519 (2014) 2202–2214 DOI
Inhibitory potency of flavonoid derivatives on influenza virus neuraminidase
Christin Rakers, Sverre-Morten Schwerdtfeger, Jérémie Mortier, Susanne Duwe, Thorsten Wolff, Gerhard Wolber, Matthias F. Melzig
Bioorganic & Medicinal Chemistry Letters, Volume 24, Issue 17, 1 September 2014, Pages 4312–4317 DOI
  Inducible defenses stay up late: temporal patterns of immune gene expression in Tenebrio molitor
Johnston P, Makarova O, Rolff J
G3, Genes, Genomes, Genetics. 4, 947-955 (2014)
  Standard Diffusion in Growing Networks: Modeling Interaction Patterns
Daniel Fürstenau and Natalia Kliewer
Proceedings of the European Conference on Information Systems (ECIS) 2014, Tel Aviv, Israel, June 9-11, 2014, ISBN 978-0-9915567-0-0
Chemical potential of liquids and mixtures via Adaptive Resolution Simulation
Animesh Agarwal, Han Wang, Christof Schuette and Luigi Delle Site
J.Chem.Phys. 141, 034102 (2014) Link
  Ion-Specific Solvation Water Dynamics: Single Water versus Collective Water Effects
Klaus F. Rinne, Stephan Gekle, and Roland R. Netz
J. Phys. Chem. A, Article ASAP (2014) DOI
β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils
Elisabeth K. Nyakatura, Jérémie Mortier, Vanessa S. Radtke, Sebastian Wieczorek, Raheleh Rezaei Araghi, Carsten Baldauf, Gerhard Wolber, and Beate Koksch
ACS Med. Chem. Lett., 2014, 5 (12), pp 1300–1303 DOI
  Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions
Klaus F. Rinne, Stephan Gekle and Roland R. Netz
J. Chem. Phys. 141, 214502 (2014) DOI
[Ge(H)(2-C6H4PPh2)3] as Ligand Precursor at Ruthenium: Formation and Reactivity of [Ru(Cl){Ge(2-C6H4PPh2)3}]
R. Herrmann, T. Braun, S. Mebs
Eur. J. Inorg. Chem., 2014, 28, 4826-4835
Oxygen Transfer from an Intramolecularly Coordinated Diaryltellurium Oxide to Acetonitrile. Formation and Combined AIM and ELI-D Analysis of a Novel Diaryltellurium Acetimidate
O. Mallow, J. Bolsinger, P. Finke, M. Hesse, Y.-S. Chen, A. Duthie, S. Grabowsky, P. Luger, S. Mebs, J. Beckmann
J. Am. Chem. Soc., 2014, 136, 10870-10873
Fundamental Relation Between Molecular Geometry and Real-Space Topology. Combined AIM, ELI-D and ASF Analysis of Hapticities and Intra-Molecular Hydrogen-Hydrogen Bonds in Zincocene Related Compounds
S. Mebs, M. A. Chilleck, K. Meindl, C. Hübschle
J. Phys. Chem. A, 2014, 118, 4351-4362
Intramolecularly Coordinated 6-Diphenylphosphinoacenaph-5-thylstannanes. Repulsion vs. Attraction of the P- and Sn-containing substituents in the peri-Positions
E. Hupf, E. Lork, S. Mebs, J. Beckmann
Organometallics, 2014, 33, 2409-2423
Geometry vs. topology: Combined AIM, ELI-D and ASF Analysis of Weak Intramolecular Interactions
S. Mebs, M. Chilleck
Chem. Phys. Lett. 2014, 591, 1-4
  Searching a path out of distance fares: A review of historical passenger railway pricing and an agent-based simulation study on possible fare amendments
Norman Kellermann
Dissertation, FU Berlin, 2014
  Three-Way Cooperativity in d8 Metal Complexes with Ligands Displaying Chemical and Redox Non-Innocence
Naina Deibel, Stephan Hohloch, David Schweinfurth, Fritz Weisser, Anita Grupp, and Biprajit Sarkar
Chem. Eur. J. 2014, 20 DOI
Base Flip in DNA Studied by Molecular Dynamics Simulations of Differently-Oxidized Forms of Methyl-Cytosine
Mahdi Bagherpoor Helabad, Natalia Kanaan and Petra Imhof
Int. J. Mol. Sci. 2014, 15(7), 11799-11816 DOI
Silver Corrole Complexes: Unusual Oxidation States and Near-IR-Absorbing Dyes
Woormileela Sinha, Michael G. Sommer, Naina Deibel, Fabien Ehret, Biprajit Sarkar, and Sanjib Kar
Chem. Eur. J. 2014, 20 DOI
Method of increments for the halogen molecular crystals: Cl, Br, and I
Krista G. Steenbergen, Nicola Gaston, Carsten Müller and Beate Paulus
J. Chem. Phys. 141, 124707 (2014) DOI
Dualsteric Muscarinic Antagonists – Orthosteric Binding Pose Controls Allosteric Subtype Selectivity
Jens Schmitz, Dorina van der Mey, Marcel Bermudez, Jessica Klöckner, Ramona Schrage, Evi Kostenis, Christian Tränkle, Gerhard Wolber, Klaus Mohr, and Ulrike Holzgrabe
J. Med. Chem., 2014, 57 (15), pp 6739–6750 DOI
Triazaphospholes versus Triazoles: An Investigation of the Differences between “Click”-Derived Chelating Phosphorus- and Nitrogen-Containing Heterocycles
J. A. W. Sklorz, S. Hoof, M. G. Sommer, F. Weißer, M. Weber, J. Wiecko, B. Sarkar, C. Müller
Organometallics 2014, 33, 511–516 DOI
The redox series [Ru(bpy)2(L)]n, n = +3, +2, +1, 0, with L = bipyridine, “click” derived pyridyl-triazole or bis-triazole: a combined structural, electrochemical, spectroelectrochemical and DFT investigation
S. Hohloch, D. Schweinfurth, M. G. Sommer, F. Weisser, N. Deibel, F. Ehret, B. Sarkar
Dalton Trans. 2014, 43, 4437 DOI
Dinuclear Quinonoid-Bridged d8 Metal Complexes with Redox-Active Azobenzene Stoppers: Electrochemical Properties and Electrochromic Behavior
N. Deibel, M. G. Sommer, S. Hohloch, J. Schwann, D. Schweinfurth, F. Ehret, B. Sarkar
Organometallics 2014, 140424134440001 DOI
Rotationally adiabatic pair interactions of para- and ortho-hydrogen with the halogen molecules F_2 , Cl_2 , and Br_2
Matthias Berg, Antonio Accardi, Beate Paulus, and Burkhard Schmidt
J. Chem. Phys. 141, 074303 (2014) Link
Infrared Photodissociation Spectroscopy of C2n+1N− Anions with n = 1 – 5
E. Cristina Stanca-Kaposta, Falko Schwaneberg, Matias R. Fagiani, Torsten Wende, Franz Hagemann, Annett Wünschmann, Ludger Wöste, Knut R. Asmis
ZPC, 228, 351 (2014) Link
Ab-initio Investigation of Ground-State Properties of Group-12 Fluorides
Susan Torabi, Lukas Hammerschmidt, Elena Voloshina and Beate Paulus
International Journal of Quantum Chemistry, Volume 114, Issue 14, 943-951 (2014) DOI
The Impact of Venture Capital on the Formation of Strategic Alliances among Portfolio Firms
Richard von Schaewen
Master's Thesis, Rotterdam School of Management, 4th March 2014
Impact of the metal substrate on the electronic structure of armchair graphene nanoribbons
Lukas Eugen Marsoner Steinkasserer, Beate Paulus, Elena Voloshina
Chem. Phys. Lett. 597 pp 148-152 (2014) DOI
  Sampling methods in active learning for treebanking
Masood Ghayoomi and Jonas Kuhn
In Proceedings of the 12th International Workshop on Treebanks and Linguistic Theories, pages 49–60, Sofia, Bulgaria, 2013
Electrochromic Platinum(II) Complexes Derived from Azobenzene and Zwitterionic Quinonoid Ligands: Electronic and Geometric Structures
N. Deibel, S. Hohloch, M. G. Sommer, D. Schweinfurth, F. Ehret, P. Braunstein, B. Sarkar
Organometallics 2013, 32, 7366–7375 DOI
Quantum effects on translation and rotation of molecular chlorine in solid para-hydrogen
Antonio Accardia and Burkhard Schmidt
Molecular Physics, 2013 DOI
An unusual interstrand H-bond stabilizes the hetero-assembly of helical αβγ-chimeras with natural peptides
Elisabeth KI. Nyakatura, Raheleh Rezaei Araghi, Jeremie Mortier, Sebastian Wieczorek, Carsten Baldauf, Gerhard Wolber, and Beate Koksch
ACS Chem. Biol., 2013 DOI
Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals
Carsten Müller and Denis Usvyat
J. Chem. Theory Comput., 2013, 9 (12), pp 5590–5598 DOI
Phytochemical, phylogenetic, and anti-inflammatory evaluation of 43 Urtica accessions (stinging nettle) based on UPLC–Q-TOF-MS metabolomic profiles
Farag, M.A., Weigend, M., Luebert, F., Brokamp, G. & Wessjohann, L.A.
Phytochemistry, DOI: 10.1016/j.phytochem.2013.09.016 DOI
Immune- and wound-dependent differential gene expression in an ancient insect
Paul R. Johnston & Jens Rolff
Dev & Comp Immunol Volume 40 (3-4), 320-324 (2013) Link
Reactive scattering dynamics of rotational wavepackets: A case study using the model H+H2 and F+H2 reactions with aligned and anti-aligned H2
C. J. Eyles and M. Leibscher
J. Chem. Phys. 139 (2013) DOI
Physicochemical vs. Vibrational Descriptors for Prediction of Odor Receptor Responses
Stephan Gabler, Jan Soelter, Taufia Hussain, Silke Sachse, Michael Schmuker
Mol. Inf., Volume 32, Issue 9-10, pages 855–865, October (2013) Link
Anwendung eines erweiterten Staubemissionsschemas für mineralischen Staub im regionalen Klimamodell COSMO-ART und Vergleich mit Beobachtungen in Mecklenburg-Vorpommern
Konrad Deetz
Master's Thesis, Institute of Meteorology, Department of Earth Sciences, FU Berlin (2013)
Electronic flux densities in vibrating H2+ in terms of vibronic eigenstates
Jhon Fredy Perez-Torres
Phys Rev A 87, 062512 (2013) Link
Nucleus accumbens response to gains in reputation for the self relative to gains for others predicts social media use
Dar Meshi, Carmen Morawetz, Hauke R. Heekeren
Front. Hum. Neurosci. 29 Aug (2013) DOI
Multiple origins for Hound’s tongues (Cynoglossum L.) and Navel seeds (Omphalodes Mill.) – The phylogeny of the borage family (Boraginaceae s.str.)
Maximilian Weigend, Federico Luebert, Federico Selvi, Grischa Brokamp, Hartmut H. Hilger
Molecular Phylogenetics and Evolution (2013) DOI
The Synthesis of Hexafluorosumanene and Its Congeners
Schmidt, B. M., Topolinski, B., Higashibayashi, S., Kojima, T., Kawano, M., Lentz, D. and Sakurai, H.
Chem. Eur. J., 19: 3282–3286, March 4 (2013) DOI
Electronic structure and imaging contrast of graphene moiré on metals
E. N. Voloshina, E. Fertitta, A. Garhofer, F. Mittendorfer, M. Fonin, A. Thissen, Yu. S. Dedkov
Nature Scientific Reports 3, 1072 (2013) Link
Structural Motifs of Prenucleation Clusters
Y. Zhang, I.R. Türkmen, B. Wassermann, A. Erko, and E. Rühl
The Journal of Chemical Physics 139, 134506 (2013) DOI
Peri-Interactions in 8-Diphenylphosphino-1-bromonaphthalene, 6-Diphenylphosphino-5-bromoacenaphthene and Derivatives
J. Beckmann, G. Dotruong, S. Grabowsky, E. Hupf, E. Lork, S. Mebs
Z. Anorg. Allg. Chem., 2013, 639, 2233-2249
Peri-Substituted-(Ace-) Naphthylphosphinoboranes: Happy and Frustrated Lewis-Pairs
J. Beckmann, E. Hupf, E. Lork, S. Mebs
Inorg. Chem., 2013, 52, 11881-11888
Molecular Structure and Real-Space Bonding Descriptors (AIM, ELI-D) of Phenyl(triphenylstannyl)telluride
J. Beckmann, D. Heinrich, S. Mebs
Z. Anorg. Allg. Chem., 2013, 639, 2129-2133
Theoretical AIM and ELI-D Study of Ammonium Hexahydrohexaborate
S. Mebs, J. Henn, P. Luger, D. Lentz
Z. Anorg. Allg. Chem., 2013, 639, 2057-2064
Substituent-Induced Reactivity in Quinonoid-Bridged Dinuclear Complexes: Comparison between the Ruthenium and Osmium Systems
Michael G. Sommer, David Schweinfurth, Fritz Weisser, Stephan Hohloch, and Biprajit Sarkar
Organometallics 2013, 32, 2069−2078 DOI
  Electronic transitions and heterogeneity of the bacteriophytochrome Pr absorption band: An angle balanced polarization resolved femtosecond VIS pump–IR probe study
Martin Linke, Yang Yang, Benjamin Zienicke, Mostafa A.S. Hammam, Theodore von Haimberger, Angelica Zacarias, Katsuhiko Inomata, Tilman Lamparter, Karsten Heyne
Biophysical Journal, Volume 105, Issue 8, 15 October 2013, Pages 1756–1766
  Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro
Hossam Elgabarty, Peter Schmieder and Daniel Sebastiani
Chem. Sci., 2013,4, 755-763 DOI
  Spectroscopic Fingerprints of Toroidal Nuclear Quantum Delocalization via ab-initio Path Integral Simulations
O. Schütt and D. Sebastiani
J. Comp. Chem. 34, 827-835 (2013) DOI
  Water-Free Proton Conduction in Hexakis(p-Phosphonatophenyl)benzene Nanochannels
C. Wehmeyer, M. Schrader, D. Andrienko, D. Sebastiani
J. Phys. Chem. C, 117, 12366-12372 (2013) DOI
  First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, D. Sebastiani
Phys. Chem. Chem. Phys., 15, 16082-16089, (2013) DOI
  Word clustering for Persian statistical parsing
Masood Ghayoomi
In Advances in Natural Language Processing , LNAI 5221 of Springer, eds H. Isahara and K. Kanzaki, JapTAL'12: Proceedings of the 8th International Conference on Advances in Natural Language Processing, 22-24 October, 2012; Kanazawa, Japan, pp: 126-​137.
How to Handle Speciose Clades? Mass Taxon-Sampling as a Strategy towards Illuminating the Natural History of Campanula (Campanuloideae)
Guilhem Mansion, Gerald Parolly, Andrew A. Crowl, Evgeny Mavrodiev, Nico Cellinese, Marine Oganesian, Katharina Fraunhofer, Georgia Kamari, Dimitrios Phitos, Rosemarie Haberle, Galip Akaydin, Nursel Ikinci, Thomas Raus, Thomas Borsch
PLoS ONE 7(11) (2012) Link
How Expert Advice Influences Decision Making
Dar Meshi, Guido Biele, Christoph W. Korn, Hauke R. Heekeren
PLoS ONE 7(11) (2012) DOI
  Decision Making Mechanisms in the Human Brain: The case of the decision threshold.
Nikos Green
Doctoral Thesis, FU Berlin, 2012
Changes in Neural Connectivity Underlie Decision Threshold Modulation for Reward Maximization
Nikos Green, Guido P. Biele, and Hauke R. Heekeren
The Journal of Neuroscience, 24 October 2012, 32(43): 14942-14950; DOI
Tellurium-Nitrogen π-Heterocyclic Chemistry: Synthesis, Structure and Reactivity Toward Halides and Pyridine of 3,4-Dicyano-1,2,5-telluradiazole
N. A. Semenov, N. A. Pushkarevsky, J. Beckmann, P. Finke, E. Lork, R. Mews, I. Yu. Bagryanskaya, Y. V. Gatilov, S. N. Konchenko, V. G. Vasiliev, A. V. Zibarev
Eur. J. Inorg. Chem., 3693-3703 (2012) Link
Synthesis and Structure of an Intramolecularly Coordinated Diaryltelluronic Acid and its Dimethyl Ester
J. Beckmann, J. Bolsinger, A. Duthie, P. Finke
Organometallics 2012, 31, 289-293 (2012) Link
New Series of Intramolecularly Coordinated Diaryltellurium Compounds. Rational Synthesis of the Diarylhydroxytelluronium Triflate [(8-Me2NC10H6)2Te(OH)](O3SCF3)
J. Beckmann, J. Bolsinger, A. Duthie, P. Finke
Organometallics 2012, 31, 238-245 (2012) Link
Electronic structure and the ground-state properties of cobalt antimonide skutterudites: Revisited with different methods
Lukas Hammerschmidt, Sabine Schlecht and Beate Paulus
Phys. Status Solidi A (2012) Link
Graphene on metallic surfaces: problems and perspectives
E. Voloshina and Yu. S. Dedkov
Phys. Chem. Chem. Phys. 14, 13502 (2012), Perspective Link
  Pyridinylidene-Phenoxide in Strong Electric Fields: Controlling Orientation, Conical Intersection, and Radiation-Less Decay
S. Belz, S. Zilberg, M. Berg, T. Grohmann, and M. Leibscher
J. Phys. Chem. A, Articles ASAP (2012) DOI
Halogenated Benzene Cation Radicals
Matthias J. Molski, Doreen Mollenhauer, Sebastian Gohr, Prof. Dr. Beate Paulus, Prof. Monther A. Khanfar, Dr. Hashem Shorafa, Prof. Steven H. Strauss, Prof. Dr. Konrad Seppelt
Chem. Eur. J., 18(21), 6644–6654 (2012) Link
Wavefunction-based electron correlation methods for solids
Carsten Müller and Beate Paulus
Phys. Chem. Chem. Phys. (2012), Advance Article Link
Electron correlation contribution to the physisorption of CO on MgF2(110)
Lukas Hammerschmidt, Carsten Müller and Beate Paulus
J. Chem. Phys. 136, 124117 (2012) DOI]
Trip2C6H3SeF: Das erste isolierte Selenenylfluorid
Helmut Poleschner, Stefan Ellrodt, Moritz Malischewski, Jun-ya Nakatsuji, Christian Rohner and Konrad Seppelt
Angew. Chem. 2012, 124, 433 (2012) DOI
Mesityltellurenyl Cations Stabilized by Triphenylpnictogens [MesTe (EPh3)]+ (E = P, As,Sb)#
J. Beckmann, J. Bolsinger, A. Duthie, P. Finke, E. Lork, C. Lüdtke, O. Mallow, S. Mebs
Inorg. Chem. 2012, 51, 12395-12406
Experimental electron density of sumanene, a bowl shaped fullerene fragment; comparison with the related corannulene hydrocarbon
S. Mebs, M. Weber, P. Luger, B. M. Schmidt, H. Sakurai, S. Higashibayashi, S. Onogi, D. Lentz
Org. Biomol. Chem, 2012, 10, 2218-2222
Computations of 36 Tautomer/Isomer Equilibria of Different Lactams
Galstyan G., Knapp E.W.
Journal of Physical Chemistry A 2012, 116, 6885-6893 DOI
  First Principles Calculations of NMR chemical shifts of Liquid Water at an Amorphous Silica Interface
X. Guo, T. Watermann, S. Keane, C. Allolio and D.Sebastiani
Z. Phys. Chem. 226, 1415-1424 (2012) DOI
  Eigensystem representation of the electronic susceptibility tensor for intermolecular interactions within density functional theory
A. Scherrer, V. Verschinin and D. Sebastiani
J. Chem. Theory Comput. 8, 106-111 (2012) DOI
Genome reorganization in mammary gland tumorigenesis
Christoph Standfuß
Masterarbeit, Freie Universität Berlin (2011)
Local correlation method for metals: Benchmarks for surface and adsorption energies
E. Voloshina
Phys. Rev. B 85, 045444 (2011) Link
Accurate quantum-chemical description of gold complexes with pyridine and its derivatives
D. Mollenhauer, J. Floss, H.-U. Reissig, E. Voloshina, B. Paulus
Journal of Computational Chemistry 32, 1839 (2011) DOI
Diversification in the Andes: Age and origins of South American Heliotropium lineages (Heliotropiaceae, Boraginales)
Luebert, Federico; Hilger, Hartmut H.; Weigend, Maximilian
Molecular Phylogenetics and Evolution 61(1): 90-102 (2011) DOI
Theoretical study on the adsorption of pyridine derivatives on graphene
E. Voloshina, D. Mollenhauer, L. Chiappisi, and B. Paulus
Chem. Phys. Lett. 510, 220 (2011) Link
Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal
C. Müller, D. Usvyat and H. Stoll
Phys. Rev. B 83, 245136 (2011) Link
Phylogenetic relationships and morphological diversity in Neotropical Heliotropium (Heliotropiaceae)
Luebert, Federico; Brokamp, Grischa; Wen, Jun; Weigend, Maximilian; Hilger, Hartmut H.
Taxon 60(3): 663-680 (2011) Link
The Neural Basis of Following Advice
Guido Biele, Jörg Rieskamp, Lea K. Krugel, Hauke R. Heekeren
PLoS Biol, Vol. 9, No. 6 (2011) Link
On the physisorption of water on graphene: a CCSD(T) study
E. Voloshina, D. Usvyat, M. Schütz, Yu. S. Dedkov, and B. Paulus
Phys. Chem. Chem. Phys. 13, 12041 (2011) DOI, arXiv
Growth and Characterization of One-Dimensional SnTe Crystals within the Single-Walled Carbon Nanotube Channels
L. V. Yashina, A. A. Eliseev, M. V. Kharlamova, A. A. Volykhov, A. V. Egorov, S. V. Savilov, A. V. Lukashin, R. Puettner, A. I. Belogorokhov
The Journal of Physical Chemistry C 115 (2011) 3578–3586
The oxidation of the PbS(001) surface with O2 and air studied with photoelectron spectroscopy and ab initio modeling
Lada V. Yashina, Alexander S. Zyubin, Ralph Püttner, Tatiana S. Zyubina, Vera S. Neudachina, Petar Stojanov, John Riley, Sergey N. Dedyulin, Maria M. Brzhezinskaya and Vladimir I. Shtanov
Surface Science, Volume 605, Issues 5-6, March 2011, Pages 473-482 DOI
  Cyclic Dimers of Tetrafluorobutatriene
Christian Ehm and Dieter Lentz
Theoretical Chemical Accounts (2011) DOI
Charge Transfer via the Dative N-B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes
S. Mebs, R. Kalinowski, S. Grabowsky, D. Förster, R. Kickbusch, E. Justus, W. Morgenroth, C. Paulmann, P. Luger, D. Gabel, D. Lentz
J. Phys. Chem. A 2011, 115, 1385-1395
Real-Space Indicators for Chemical Bonding. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes
S. Mebs, R. Kalinowski, S. Grabowsky, D. Föster, R. Kickbusch, E. Justus, W. Morgenroth, C. Paulmann, P. Luger, D. Gabel, D. Lentz
Inorg. Chem. 2011, 50, 90-103
  Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups
A.C. Ihrig, C. Schiffmann and D. Sebastiani
J. Chem. Phys. 135, 214107 (2011) DOI
  Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state
C. Allolio and D. Sebastiani
Phys. Chem. Chem. Phys. 13, 16395-16403 (2011) DOI
  Grotthuss or Vehicle Mechanism? Charge Transport in Proton Conducting Polymers from Ab-initio Molecular Dynamics Simulations
G.A. Luduena, T.D. Kühne and D. Sebastiani
Chem. Mater. 23, 1424-1429 (2011) DOI
Systematics, ecology and evolution of Heliotropium sect. Cochranea (Heliotropiaceae) and the biogeography of the Atacama Desert
Federico Luebert
Dissertation, Freie Universität Berlin (2010) Link
Nonlinear modelling of target leverage with latent determinant variables — new evidence on the trade-off theory
Ralf Sabiwalsky
Review of Fin. Econ. 19, 137-150 (2010) DOI
Fluorinated Butatrienes
Christian Ehm
Dissertation, Freie Universität Berlin (2010) Link
Merging Implicit with Explicit Solvent Simulations: Polyethylene Glycol
Alok Juneja, Jorge Numata, Lennart Nilsson and Ernst Walter Knapp
J. Chem. Theory Comput., Article ASAP (2010) Link
  Partially Fluorinated Butatrienes: A Coupled Cluster Study
Christian Ehm and Dieter Lentz
J. Phys. Chem. A, Article ASAP (2010) Link
Mechanistic insight into light-driven molecular rotors: a conformational search in chiral overcrowded alkenes by a pseudo-random approach
Guillermo Pérez-Hernández and Leticia Gonzalez
Phys. Chem. Chem. Phys., 2010, 12, 12279–12289 DOI
Charge Transfer via the Dative N-B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Small Lewis Acid-Base Adducts
S. Mebs, S. Grabowsky, D. Föster, R. Kickbusch, M. Hartl, L. L. Daemen, W. Morgenroth, P. Luger, B. Paulus, D. Lentz
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
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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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