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gruenstaeudl 2019a.png EMBL2checklists: A Python package to facilitate the user-friendly submission of plant and fungal DNA barcoding sequences to ENA
M. Gruenstaeudl, Y. Hartmaring
PLoS ONE 14: e0210347 (2019) DOI


haemmers 2018a.png Investigation of Organonickel-Pentafluoroorthotellurates
Sebastian Hämmerling, Lisa Mann, Simon Steinhauer, Maximilian W. Kuntze-Fechner, Udo Radius and Sebastian Riedel
Z. Anorg. Allg. Chem. 2018, 1047–1050 DOI
bkeller 2018a.png Exploring Rigid and Flexible Core Trivalent Sialosides for Influenza Virus Inhibition
Pallavi Kiran, Sumati Bhatia, Daniel Lauster, Stevan Aleksić, Carsten Fleck, Natalija Peric, Wolfgang Maison, Susanne Liese, Bettina G. Keller, Andreas Herrmann, Rainer Haag
Chemistry, Volume 24, Issue 72, December 20, 2018, pages 19373-19385, DOI
  Theoretical Study of (Ne,Ar)NiFn, n=1-3, and their Monocations
Marios-Petros Kitsaras Master's Thesis, FU Berlin, 2018
tomasello 2018a.jpg A Neurobiologically Constrained Cortex Model of Semantic Grounding With Spiking Neurons and Brain-Like Connectivity
Tomasello, R., Garagnani, M., Wennekers, T., Pulvermüller, F.
Front. Comput. Neurosci. 12, 88 (2018) DOI
  Hydrodynamic Shear Effects on Grafted and Non-Grafted Collapsed Polymers
Richard Schwarzl and Roland R. Netz
Polymers 2018, 10(8) DOI
  Genome-wide identification and characterisation of alternative splicing events in mouse, monkey and human brain
Matthis Jahnel
Master's Thesis, FU Berlin, 2018
chrst 2018a.png Analysis of electron-correlation effects in strongly correlated systems (N2 and N2+) by applying the density-matrix renormalization-group method and quantum information theory
Christian Stemmle, Beate Paulus, and Örs Legeza
Phys. Rev. A 97, 022505 – Published 13 February 2018 DOI
frenioalexre 2018a.png Theoretical investigation of the structures, stabilities and vibrational properties of triatomic interhalide ions and their alkali ion pairs
F. A. Redeker, A. Kropman, C. Müller, S. E. Zewge, H. Beckers, B. Paulus, S. Riedel
J. Fluor. Chem. 2018, 216, 81-88 DOI
hpol 2018a cropped.jpg Seleniranium and Telluriranium Salts
Helmut Poleschner, Konrad Seppelt
Chem. Eur. J. 2018, 24, 17155-17161 DOI
  Towards Accurate Computations of Cofactor-Containing Biosystems
Suliman Adam
Doctoral Thesis, FU Berlin, 2018 Link
sarajand 2018a.jpg First Principles Study of Li-based Battery Materials: Electronic Structure, Thermodynamics, and Kinetics
Sara Panahian Jand
Doctoral Thesis, FU Berlin, 2018 Link
golias 2018a.png Band Renormalization of Blue Phosphorus on Au(111)
E. Golias, M. Krivenkov, A. Varykhalov, J. Sánchez-Barriga, and O. Rader
Nano Lett. 18, 6672 (2018) DOI
sobottka 2018a.jpg Chromium Complexes with Oxido and Corrolato Ligands: Metal-Based Redox Processes versus Ligand Non-Innocence
A. Garai, S. Sobottka, R. Schepper, W. Sinha, M. Bauer, B. Sarkar, S. Kar
Chem. Eur. J. 2018, 24, 12613 DOI
sobottka 2018b.jpg How inert are osmium-ligand bonds?: A combined thermal, electrochemical and photochemical case study with a click tripodal ligand
J. Klein, U. Albold, L. Suntrup and B. Sarkar
ChemPhotoChem 2018, 2, 357 DOI
The evolution of termite immunity
Shulin, He
Doctoral Thesis, FU Berlin, 2018 Link
shulinhe 2018a.png Termite soldiers contribute to social immunity by synthesizing potent oral secretions
S. He, P. R. Johnston, B. Kuropka, S. Lokatis, C. Weise, R. Plarre, H.‐J. Kunte, D. P. McMahon
Insect Molecular Biology, Volume 27, Issue 5, October 2018, Pages 564-576 DOI
tertel 2018a.png Models of Bayesian Learning and Neural Surprise in Somesthesis
Kathrin Tertel
Doctoral Thesis, FU Berlin, 2018 Link
  Highly Efficient and Bidirectional Photochromism of Spirooxazine on Au(111)
F. Nickel, M. Bernien, D. Krüger, J. Miguel, A. J. Britton, L. M. Arruda, L. Kipgen, and W. Kuch
J. Phys. Chem. C 122, 8031 (2018) DOI
katyjones 2018a.png Northern Hemisphere disjunctions in Lactuca (Cichorieae, Asteraceae): independent Eurasia to North America migrations and allopolyploidization
Katy E. Jones, Edward E. Schilling, Elisabete F. Dias & Norbert Kilian
neumanna 2018a.png Characterization of cis-acting elements that control oscillating alternative splicing
Gesine Goldammer, Alexander Neumann, Miriam Strauch, Michaela Müller-McNicoll, Florian Heyd, Marco Preußner
RNA biol. 2018 Sep. DOI
  Pentafluorophenyl Isocyanate as an Effective Electrolyte Additive for Improved Performance of Silicon-Based Lithium-Ion Full Cells
Roman Nölle, Andreas J. Achazi, Payam Kaghazchi, Martin Winter and Tobias Placke
ACS Appl. Mater. Interfaces 2018, 10, 28187−28198 DOI
awiesner 2018a.png [P4H]+[Al(OTeF5)4]−: protonation of white phosphorus with the Brønsted superacid H[Al(OTeF5)4](solv)
Anja Wiesner, Simon Steinhauer, Helmut Beckers, Christian Müller and Sebastian Riedel
Chem. Sci., 2018, Advance Article DOI (Edge Article)
huangbo 2018b.png East Asian Summer Monsoon Representation in Re-Analysis Datasets
Bo Huang, Ulrich Cubasch, and Christopher Kadow
Earth Syst. Dynam., 9, 985–997, 2018 DOI
huangbo 2018a.jpg East Asian Summer Monsoon Representation in Re-Analysis Datasets
Bo Huang, Ulrich Cubasch and Yan Li
Atmosphere 2018, 9, 235 DOI
  Gold Complexes and Cages with Aroylthioureas
Suelen Ferreira Sucena
Doctoral Thesis, FU Berlin, 2018
vdvicenzo 2018a.png Vanessa Di Vincenzo, Michael Gruenstaeudl, Lars Nauheimer, Melaku Wondafrash , Peris Kamau, Sebsebe Demissew and Thomas Borsch
Evolutionary diversification of the African achyranthoid clade (Amaranthaceae) in the context of sterile flower evolution and epizoochory
Annals of Botany 00: 1–17, 00 DOI
tongg 2018a.gif The role of landscape heterogeneity in regulating plant functional diversity under different precipitation and grazing regimes in semi-arid savannas
Tong Guo, Hanna Weise, Sebastian Fiedler, Dirk Lohmann, Britta Tietjen
Ecological Modelling, Volume 379, 10 July 2018, Pages 1–9 DOI
  First-Principle Investigations of the Interaction between CO and O2 with Group 11 Atoms on a Defect-Free MgO(001) Surface
Kai Toepfer, Jean Christophe Tremblay
The Journal of Physical Chemistry A, 122, 2018, 2307-2317 DOI
vincpohl 2018a.png Cyanographone and isocyanographone -- Two asymmetrically functionalized graphene pseudohalides and their potential use in chemical sensing
Lukas Eugen Marsoner Steinkasserer, Vincent Pohl, and Beate Paulus
The Journal of Chemical Physics, 148(8), 2018 DOI
janjoswig 2018a.png Investigation of an allosteric mechanism behind pH-dependent calcium(II) binding affinity in the C-type lectin receptor langerin
Jan Joswig
Master's Thesis, FU Berlin, 2018
rmcichy 2018a.png Multivariate pattern analysis for MEG: A comparison of dissimilarity measures
Matthias Guggenmos, Philipp Sterzer, Radoslaw Martin Cichy
NeuroImage 2018 DOI
hbat 2018a.jpg Role of AP-endonuclease (Ape1) active site residues in stabilization of the reactant enzyme-DNA complex
Hossein Batebi, Jovan Dragelj, Petra Imhof
Proteins, 2018 DOI
  Aluminum oxo‐fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water
Julia Schacht, Johannes Horst Budau, Nicola Gaston, Beate Paulus
Computational Chemistry, Volume 39, Issue 19, July 15, 2018, pages 1208-1214 DOI
  Investigation of Polybromides, Non-Classical Polyinterhalides Based on ICl and IBr, and Fluorinated [PPN]+-Salts
Lisa Mann
Doctoral Thesis, FU Berlin, 2018 Link
  Polybromide Dianions and Networks Stabilized by Fluorinated Bromo(triaryl)phosphonium Cations
Lisa Mann, Gene Senges, Karsten Sonnenberg, Heike Haller, Sebastian Riedel
EurJIC, Volume 2018, Issue 28, July 31, 2018, Pages 3330-3337 DOI
  Further Development of Weakly Coordinating Cations: Fluorinated Bis(triarylphosphoranylidene)iminium Salts
Lisa Mann, Elisabeth Hornberger, Simon Steinhauer, Sebastian Riedel
Chemistry, Volume 24, Issue 15, March 12, 2018, Pages 3902-3908 DOI


tomasello 2017a.jpg Brain connections of words, perceptions and actions: A neurobiological model of spatio-temporal semantic activation in the human cortex
Tomasello, R., Garagnani, M., Wennekers, T., Pulvermüller, F
Neuropsychologia 98, 111–129 (2017) DOI
  Revised CHARMM force field parameters for iron-containing cofactors of photosystem II
Suliman Adam, Michaela Knapp‐Mohammady, Jun Yi, Ana‐Nicoleta Bondar
PLOS One, 2018 DOI
  Light-Induced Photoisomerization of a Diarylethene Molecular Switch on Solid Surfaces
F. Nickel, M. Bernien, M. Herder, S. Wrzalek, P. Chittas, K. Kraffert, L. M. Arruda, L. Kipgen, D. Krüger, S. Hecht, and W. Kuch
J. Phys.: Condens. Matter 29, 374001 (2017) DOI
  Reversible Switching of Spiropyran Molecules in Direct Contact With a Bi(111) Single Crystal Surface
F. Nickel, M. Bernien, K. Kraffert, D. Krüger, L. M. Arruda, L. Kipgen, and W. Kuch
Adv. Funct. Mater. 27, 1702280 (2017) DOI
frenioalexre 2017a.png Matrix-isolation and comparative far-IR investigation of free linear [Cl3]− and a series of alkali trichlorides
F. A. Redeker, H. Beckers, S. Riedel
Chem. Commun. 2017, 53, 12958-12961 DOI
  Clinical determinants of target non-attainment of linezolid in plasma and interstitial space fluid: A pooled population pharmacokinetic analysis with focus on critically ill patients
I.K. Minichmayr, A. Schaeftlein, J.L. Kuti, M. Zeitlinger, C. Kloft
Clin. Pharmacokinet. 56: 617-633 (2017) DOI
  Exploiting pharmacokinetic models of tamoxifen and endoxifen to identify factors causing sub-therapeutic concentrations in breast cancer patients
L. Klopp-Schulze, M. Joerger, S.G. Wicha, R. ter Heine, C. Csajka, Z.P. Parra-Guillen, C. Kloft
Clin. Pharmacokinet. 57: 229-242 (2017) DOI
  Semimechanistic bone marrow exhaustion pharmacokinetic/pharmacodynamic model for chemotherapy-induced cumulative neutropenia
A. Henrich, M. Joerger, S. Kraff, U. Jaehde, W. Huisinga, C. Kloft, Z.P. Parra-Guillen
J. Pharmacol. Exp. Ther. 362: 347-358 (2017) DOI
  Predicting cortisol exposure from paediatric hydrocortisone formulation using a semi-mechanistic pharmacokinetic model established in healthy adults
J. Melin, Z.P. Parra-Guillen, N. Hartung, W. Huisinga, R.J. Ross, M.J. Whitaker, C. Kloft
Clin. Pharmacokinet. 57: 515-527 (2017) DOI
tongg 2017a.gif Zooming in on coarse plant functional types—simulated response of savanna vegetation composition in response to aridity and grazing
Dirk Lohmann, Tong Guo, Britta Tietjen
Theoretical Ecology, 30 November 2017 DOI
  Comparison of Donor-Acceptor π-Conjugated Dyes in Model Solar Cells: A Study of Interfacial Ultrafast Electron Migration
Gunter Hermann, Felix Witte, and Jean Christophe Tremblay
2017, arXiv
vincpohl 2017d.png An Open-Source Framework for Analyzing N-Electron Dynamics. II. HybridDensity Functional Theory/Configuration Interaction Methodology
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay
Journal of Computational Chemistry, 38(28), 2017, 2378--2387 DOI
vincpohl 2017c.png An open-source framework for analyzing N-electron dynamics. I. Multideterminantal wave functions
Vincent Pohl, Gunter Hermann, and Jean Christophe Tremblay
Journal of Computational Chemistry, 38(17), 2017, 1515--1527 DOI
vincpohl 2017b.png Quantum control of electronic fluxes during adiabatic attosecond charge migration in degenerate superposition states of benzene
Dongming Jia, Jörn Manz, Beate Paulus, Vincent Pohl, Jean Christophe Tremblay, and Yonggang Yang
Chemical Physics, 482, 2017, 146--159 DOI
vincpohl 2017a.png Attosecond angular flux of partial charges on the carbon atoms of benzenein non-aromatic excited state
Gunter Hermann, ChunMei Liu, Jörn Manz, Beate Paulus, Vincent Pohl, and Jean Christophe Tremblay
Chemical Physics Letters, 683, 2017, 553--558 DOI
  Electronic Motion in Molecular Systems: From the Hydrogen Molecular Ion to Nanostructures
Vincent Pohl
Doctoral Thesis, FU Berlin, 2017 Link
  First Principles Investigation of a Diarylethene Molecular Switch on a Ag(111) Surface
Frederik Bader
Master Thesis, FU Berlin, 2017
schlaak 2017a.png Choosing between different timevarying volatility models for structural vector autoregressive analysis
Lütkepohl, H. and Schlaak, T.
Oxford Bulletin of Economics and Statistics
mschomers 2017a.jpg Neurocomputational consequences of evolutionary connectivity changes in perisylvian language cortex
Schomers, M.R., Garagnani, M., Pulvermüller, F.
Journal of Neuroscience 37(11), 3045-3055, 2017 DOI
felixwitte 2017a.png Quantum chemical calculations of pi-interactions in fluorinated pyridine derivatives and supramolecular structures
Felix Witte
Master's Thesis, Freie Universität Berlin, 2017
wisiol 2017a.png Why Attackers Lose: Design and Security Analysis of Arbitrarily Large XOR Arbiter PUFs
Nils Wisiol, Christoph Graebnitz, Marian Margraf, Manuel Oswald, Tudor A. A. Soroceanu, and Benjamin Zengin
EPiC Series in Computing Volume 49, 2017, Pages 68–83, PROOFS 2017. 6th International Workshop on Security Proofs for Embedded Systems PDF
muliano 2017a.png A hybrid-hierarchical genome assembly strategy to sequence the invasive golden mussel Limnoperna fortunei
Marcela Uliano-Silva, Francesco Dondero, Thomas Dan Otto, Igor Costa, Nicholas Costa Barroso Lima, Juliana Alves Americo, Camila Junqueira Mazzoni, Francisco Prosdocimi, Mauro de Freitas Rebelo
GigaScience, gix128, 15 December 2017 DOI
aditya 2017a.png Levy-Lieb-Based Monte Carlo Study of the Dimensionality Behaviour of the Electronic Kinetic Functional
Seshaditya A., Luca M. Ghiringhelli, and Luigi Delle Site
Computation 2017, 5, 30 DOI
ajachazi 2017b.png A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates—A rationale of the diastereoselectivity
Andreas J. Achazi, Dirk Andrae, Hans-Ulrich Reissig, Beate Paulus
J. Comput. Chem. 2017, 38, 2693–2700 Link
ajachazi 2017a.png The Delicate Balance of Preorganisation and Adaptability in Multiply Bonded Host–Guest Complexes
Larissa K. S. von Krbek, Andreas J. Achazi, Stefan Schoder, Marius Gaedke, Tobias Biberger, Prof. Dr. Beate Paulus, Prof. Dr. Christoph A. Schalley
Chem. Eur. J. 2017, 29, 2877-2883 Link
mortier 2017a.png Arginase Structure and Inhibition: Catalytic Site Plasticity Reveals New Modulation Possibilities
Jérémie Mortier, Julien R. C. Prévost, Dominique Sydow, Sabine Teuchert, Christian Omieczynski, Marcel Bermudez, Raphaël Frédérick & Gerhard Wolber
Scientific Reports 7, Article number: 13616 (2017) DOI
neumanna 2017b.png 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
sobottka 2017b.gif 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
jklein 2017a.gif 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
smanck 2017a.gif 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
sobottka 2017a.gif 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
mgsommer 2017b.gif 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
suntrup 2017a.gif 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
mgsommer 2017a.gif 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
gruenstaeudl 2017b.jpg 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
stebs 2017e.png 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
stebs 2017d.png 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
stebs 2017c.png 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
stebs 2017b.png 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
stebs 2017a.png 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
bwasser 2017a.png 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
neumanna 2017a.png 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
ki 2017a.png 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
bermudez 2017a.png 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
bijanf 2017a.png 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
sfu 2017a.png Assessing causality and delay within a frequency band
J. Breitung, S. Schreiber
Econometrics and Statistics (2017) DOI
gruenstaeudl 2017a.jpg 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
katyjones 2017a.png 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
maxgaragnani 2017a.png 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
malle235 2017a.png Crystal Structure Determination of the Pentagonal-Pyramidal Hexamethylbenzene Dication C6(CH3)62+
Moritz Malischewski, Konrad Seppelt
Angew. Chem. Int. Ed. 2017, 56, 368.
timoschmid 2017a.png 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
sarajand 2017a.jpg 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
  Emotional prosody processing in autism spectrum disorder
Gabriela Rosenblau, Dorit Kliemann, Isabel Dziobek, Hauke R. Heekeren
Social Cognitive and Affective Neuroscience, Volume 12, Issue 2, 1 February 2017, Pages 224–239 DOI
  Election data can inform simulations of innovation perception
Wolf, I., Röhr, V., & Schröder, T.
In Proceedings of the 2017 Social Simulation Conference
  Modeling multi-level mechanisms of environmental attitudes and behaviours: The example of carsharing in Berlin
Schröder, T., & Wolf, I
Journal of Environmental Psychology, 52, 136–148 (2017) DOI
  Electron correlation effects in layered structures – a theoretical first-principles study
Lukas Eugen Marsoner Steinkasserer
Doctoral Thesis, FU Berlin, 2017
  Theoretical Investigations of Multivalent Reactions
Andreas Johannes Achazi
Doctoral Thesis, FU Berlin, 2017
  The Influence of Incidental Emotions on Decision Making under Risk
Stefan Schulreich
Doctoral Thesis, FU Berlin, 2017
  The role of diversity in savannas: modelling plant functional diversity and its effects on ecosystem functioning
Tong Guo
Doctoral Thesis, FU Berlin, 2017
  Theoretical investigations of weak interactions in fluorine containing compounds
Matthias Berg
Doctoral Thesis, FU Berlin, 2017


  [NMe4][I4Br5]: A new Iodobromide from an Ionic Liquid with Halogen–Halogen Interactions
Lisa Mann, Patrick Voßnacker, Carsten Müller, Sebastian Riedel
Chem. Eur. J. 2/2017 DOI
frenioalexre 2016a.png Matrix-Isolation of Polyhalides Obtained from Laser Ablated Salts and Metals with Fluorine and Chlorine
Frenio A. Redeker
Master’s Thesis, FU Berlin, 2016
pimhof 2016c.png Sequences flanking the core-binding site modulate glucocorticoid receptor structure and activity
Stefanie Schöne, Marcel Jurk, Mahdi Bagherpoor Helabad, Iris Dror, Isabelle Lebars, Bruno Kieffer, Petra Imhof, Remo Rohs, Martin Vingron, Morgane Thomas-Chollier & Sebastiaan H. Meijsing
Nature Communications 7, Article number: 13784 (2016) DOI
malle235 2016b.png Isolation and structural and electronic characterization of salts of the decamethylferrocene dication
M. Malischewski, M. Adelhardt, J. Sutter, K. Meyer, K. Seppelt
Science 12 Aug 2016, Vol. 353, Issue 6300, pp. 678-682 DOI
mgsommer 2016b.gif 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
mgsommer 2016a.gif 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
stebs 2016d.png 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
stebs 2016c.png 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
stebs 2016b.png 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
stebs 2016a.png 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
fabianweber 2016a.png 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
maxgawrilow 2016a.png 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
marque 2016a.png First Principles Calculations for the Semiconductor Material Kesterite Cu2ZnSnS4 and Se-containing Derivatives
Marcel Quennet
Dissertation, FU Berlin, 2016
hartwich 2016b.jpg Assessment of the regional suitability of short rotation coppice in Germany
Hartwich, J.
Dissertation. Freie Universität Berlin - Institut für Geographische Wissenschaften (2016) Link
hartwich 2016a.jpg 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
abram 2016a.jpg 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
maxgaragnani 2016a.png 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
nataliarojas 2016a.png Poverty estimation methods applied to Mexico
Natalia Rojas
Master's Thesis, FU Berlin, 2016
bermudez 2016b.png 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
rsling 2016a.png 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
jperez 2016a.png 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
timoschmid 2016b.png 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
timoschmid 2016a.png 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
swarnholz 2016a.png 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
bkeller 2016b.jpg Density-based cluster algorithms for the identification of core sets
Oliver Lemke and Bettina G. Keller
J. Chem. Phys. 145, 164104 (2016) DOI
pimhof 2016b.png 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
marsoner 2016b.png 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
bkeller 2016a.png 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
sfu 2016a.png The estimation uncertainty of permanent-transitory decompositions in co-integrated systems
Sven Schreiber
Econometric Reviews (2016) DOI
bijanf 2016a.png 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
marsoner 2016a.png 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
bermudez 2016a.png 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
kirste 2016a.jpg 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
sarajand 2016a.jpg 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
tongg 2016a.png 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
perugolate 2016a.png 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
perugolate 2016b.png 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
  First principle determination of an accurate high-dimensional PES of NO/Au(111)
Tobias Serwatka
Master Thesis, FU Berlin, 2016
rakers 2015a.png In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations
Christin Rakers, Fabian Schumacher, Walter Meinl, Hansruedi Glatt, Burkhard Kleuser and Gerhard Wolber
November 5, 2015 DOI
January 1, 2016, The Journal of Biological Chemistry291, 58-71
  Ultrafast photoelectron migration in dye-sensitized solar cells: influence of the binding mode and many-body interactions
G. Hermann and J.C. Tremblay
The Journal of Chemical Physics 145, 174704 (2016) DOI
  Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields
S. Klinkusch and J.C. Tremblay
The Journal of Chemical Physics 144, 184108 (2016) DOI
  How surface reparation prevents catalytic CO oxidation on atomic gold at defective MgO(001)
Kai Toepfer, Jean Christophe Tremblay
Physical Chemistry Chemical Physics, 18, 2016, 18590-18597 DOI
vincpohl 2016d.png ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild
Journal of Computational Chemistry, 37(16), 2016, 1511--1520 DOI
vincpohl 2016c.png Adiabatic electronic flux density: A Born-Oppenheimer broken-symmetry ansatz
Vincent Pohl and Jean Christophe Tremblay
Physical Review A, 93(1), 2016, 012504 DOI
vincpohl 2016b.png Field-Induced Conformational Change in a Single-Molecule-Graphene–Nanoribbon Junction: Effect of Vibrational Energy Redistribution
Vincent Pohl and Jean Christophe Tremblay
The Journal of Physical Chemistry C, 120(50), 2016, 28808--28819 DOI
vincpohl 2016a.png Multidirectional Angular Electronic Flux during Adiabatic Attosecond Charge Migration in Excited Benzene
Gunter Hermann, ChunMei Liu, Jörn Manz, Beate Paulus, Jhon Fredy Pérez-Torres, Vincent Pohl, and Jean Christophe Tremblay
The Journal of Physical Chemistry A, 120(27), 2016, 5360-5369 DOI
  Ab-initio investigation of metal-insulator transitions in strongly correlated low-dimensional systems compounds
Edoardo Fertitta
Doctoral Thesis, FU Berlin, 2016
  Prediction of sulfotransferase specificity for risk assessment in drug design
Christin Rakers
Doctoral Thesis, FU Berlin, 2016


  Electronic transport in graphene with particle-hole-asymmetric disorder
Max Hering, Martin Schneider, and Piet W. Brouwer
Phys. Rev. B 92, 075415 – Published 13 August 2015 DOI
  Revised force-field parameters for chlorophyll-a, pheophytin-a and plastoquinone-9
Federico Guerra, Suliman Adam, Ana-Nicoleta Bondar
J. Mol. Graph. Mod., 2015 DOI
stebs 2015b.png Biomimetic [2Fe-2S] Clusters with Extensively Delocalized Mixed-Valence Iron Centers
Shenglai Yao, Florian Meier, Nils Lindenmaier, Robert Rudolph, Burgert Blom, Mario Adelhardt, Jörg Sutter, Stefan Mebs, Michael Haumann, Karsten Meyer, Martin Kaupp, Matthias Driess
Angew. Chem. Int. Ed. 2015, 54, 12506-12510
stebs 2015a.png 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
smanck 2015a.png 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
hartwich 2015a.jpg 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)
smanck 2015c.png 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
smanck 2015b.png 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
sfu 2015a.jpg Anticipating business-cycle turning points in real time using density forecasts from a VAR
Sven Schreiber and Natalia Soldatenkova
Journal of Macroeconomics (2015) DOI
roscher 2015b.png 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
roscher 2015a.png 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
bijanf 2015.png 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
perugolate 2015b.png 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
mgsommer 2015b.png 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
pimhof 2015.png 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
bermudez 2015.jpg 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
ashkanm 2015.jpg 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
marsoner 2015a.jpg 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
bilstone 2015.jpg 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
perugolate 2015.png 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
marsoner 2015.png 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
acevedo 2015.png Towards Paleoclimate Reanalysis via Ensemble Kalman Filtering, Proxy Forward Modeling and Fuzzy Logic
Walter Acevedo
Doctoral Thesis, FU Berlin, 2015
binzhang 2015.png 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
mortier 2015.png 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
jperez 2015.png 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
lukhamm 2015a.png 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
mgsommer 2015.png 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
lukhamm 2015.png 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
  Changing minds about electric cars: An empirically grounded agent-based modeling approach
Wolf, I., Schröder, T., Neumann, J., & de Haan, G.
Technological Forecasting & Social Change, 94, 269–285 (2015). DOI
  Imaging the Ultrafast Photoelectron Transfer Process in Alizarin-TiO2
Tatiana Gomez, Gunter Hermann, Ximena Zarate, Jhon Fredy Pérez-Torres and Jean Christophe Tremblay
Molecules 2015, 20, 13830-13853 DOI
  Mechanistic investigation of CO oxidation on gold clusters deposited on defective MgO(001) surfaces
Kai Töpfer
Master's Thesis, FU Berlin, 2015 Link
  Laser-driven hole trapping in a Ge/Si core-shell nanocrystal: anatomistic configuration interaction perspective
G. Hermann and J.C. Tremblay
The Journal of Physical Chemistry C 119, 25606 (2015) DOI
  Robust Finite Element Solver for Molecular Electrostatic Energy Computations
Sakalli, Ilkay
Doctoral Thesis, FU Berlin, 2015
  Internal Friction In Peptide Kinetics
Julius C. F. Schulz
Doctoral Thesis, FU Berlin, 2015
  From surface properties towards a multiscale approach for modelling MgF2 nanocrystals
Elisavet Kanaki
Doctoral Thesis, FU Berlin, 2015
  Hierarchical approaches to kinetic models of peptides
Vitalini Francesca
Doctoral Thesis, FU Berlin, 2015


narula 2014a.png Graphene band structure and its 2D Raman mode
Rohit Narula & Stephanie Reich
Phys. Rev. B 90, 085407, 2014
  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
Hartwich, J.; Bölscher, J.; Reinhardt-Imjela, C.; Schulte, A.; Schmidt, M.; Pflugmacher, C. & Murach, D.
In: Peter Chifflard, Daniel Karthe, Martin Reiss, Christian Opp, Michael Groll (Hrsg.): Beiträge zum 46. Jahrestreffen des Arbeitskreises Hydrologie vom 20.-22. November 2014 in Marburg. Geographica Augustana 17: 55-59.
  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
  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
rakers 2014.png 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
animesh 2014.png 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
mortier 2014.png 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
stebs 2014a.png [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
stebs 2014b.png 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
stebs 2014c.png 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
stebs 2014d.png 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
stebs 2014e.png 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
pimhof 2014.png 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
mgsommer 2014.png 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
kgs76 2014.png 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 (added to new list)
bermudez 2014.gif 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
m.berg 2014.jpg 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
kaposta 2014.png 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
lukhamm 2014.gif 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
  Time-resolved electron spectroscopy of vibrating gold nanoclusters
Jenny Zieschang
Master Thesis, FU Berlin, 2014
  Electronic and nuclear flux densities in the H2 molecule
Gunter Hermann, Beate Paulus,Jhon Fredy Pérez-Torres, and Vincent Pohl
Physical Review A, 89(5), 2014, 052504 DOI
  Computation of Protonation Patterns for Organic Compounds and Transition Metal Complexes
Gegham Galstyan
Doctoral Thesis, FU Berlin, 2014


narula 2013a.png Probing the LO phonons of graphene under tension via the 2D' Raman mode
Rohit Narula & Stephanie Reich
Phys. Rev. B 87, 115424, 2013
  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
bschmidt 2013.png Quantum effects on translation and rotation of molecular chlorine in solid para-hydrogen
Antonio Accardia and Burkhard Schmidt
Molecular Physics, 2013 DOI
mortier 2013.png 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
bilstone 2013.jpg 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
fluebert 2013b.jpg 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
gabler 2013.gif 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
deetz81b 2013.jpg 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)
jperez 2013.png Electronic flux densities in vibrating H2+ in terms of vibronic eigenstates
Jhon Fredy Perez-Torres
Phys Rev A 87, 062512 (2013) Link
darmeshi 2013.png 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
fluebert 2013.png 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
bmschmidt 2013.png 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
voloshina 2013.jpeg 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
bwasser 2013.png 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
  Der simulierte Kunde - Computerbasierte Marktanalyse am Beispiel von Elektromobilität
Wolf, I., & de Haan, G.
In J. Gausemaier (Ed.), Vorausschau und Technologieplanung, 9. Symposium für Vorausschau und Technologieplanung (pp. 279–300). Berlin: Vorausschau und Technologieplanung, 9. Symposium für Vorausschau und Technologieplanung (2013)


  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.
mansion 2012.png 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
darmeshi 2012.png 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
green 2012.png 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
lukhamm 2012.gif 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
voloshina 2012.gif 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
molski 2012.png 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
bilstone 2012.png Wavefunction-based electron correlation methods for solids
Carsten Müller and Beate Paulus
Phys. Chem. Chem. Phys. (2012), Advance Article Link
hammerschmidt 2012.gif 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]
poleschner 2012.jpg 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
gegham 2012.jpg 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
narula 2012a.png Dominant phonon wave vectors and strain-induced splitting of the 2D Raman mode of graphene
Rohit Narula, Nicola Bonini, Nicola Marzari & Stephanie Reich
Phys. Rev. B 85, 115451, 2012
  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


narula 2011a.png Dominant phonon wavevectors of the 2D Raman mode of graphene
Rohit Narula, Nicola Bonini, Nicola Marzari & Stephanie Reich
physica status solidi (b) 248, 2635, 2011
  Genome reorganization in mammary gland tumorigenesis
Christoph Standfuß
Masterarbeit, Freie Universität Berlin (2011)
voloshina 2011 c.png 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
fluebert 2011b.jpg 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
voloshina 2011 b.png 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
bilstone 2011.gif 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
fluebert 2011.jpg 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)
biele 2011.png The Neural Basis of Following Advice
Guido Biele, Jörg Rieskamp, Lea K. Krugel, Hauke R. Heekeren
PLoS Biol, Vol. 9, No. 6 (2011) Link
voloshina 2011.png 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


fluebert.png Systematics, ecology and evolution of Heliotropium sect. Cochranea (Heliotropiaceae) and the biogeography of the Atacama Desert
Federico Luebert
Dissertation, Freie Universität Berlin (2010) Link
sabiwalr.png 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
ehm-dissertation.png Fluorinated Butatrienes
Christian Ehm
Dissertation, Freie Universität Berlin (2010) Link
ajuneja01.png 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
gph 2011.png 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
J. Chem. Phys. Vol. 131, Article 124511 (2009) DOI
santos02 w240px.png 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
  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


  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


  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
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  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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