ZEDAT
HPC
Forschungsergebnisse

Forschungsergebnisse

2018

	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
	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
	First Principles Study of Li-based Battery Materials: Electronic Structure, Thermodynamics, and Kinetics Sara Panahian Jand Doctoral Thesis, FU Berlin, 2018 Link
	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
	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
	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
	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
	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
	*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 Link
	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
	[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)
	East Asian Summer Monsoon Representation in Re-Analysis Datasets Bo Huang, Ulrich Cubasch, and Christopher Kadow Earth Syst. Dynam., 9, 985–997, 2018 DOI
	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
	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
	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
	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
	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
	Multivariate pattern analysis for MEG: A comparison of dissimilarity measures Matthias Guggenmos, Philipp Sterzer, Radoslaw Martin Cichy NeuroImage 2018 DOI
	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

2017

	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
	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
	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
	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
	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
	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
	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
	Choosing between different timevarying volatility models for structural vector autoregressive analysis Lütkepohl, H. and Schlaak, T. Oxford Bulletin of Economics and Statistics
	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
	Quantum chemical calculations of pi-interactions in fluorinated pyridine derivatives and supramolecular structures Felix Witte Master's Thesis, Freie Universität Berlin, 2017
	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
	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
	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
	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
	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
	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
	The cancer-associated U2AF35 470A>G (Q157R) mutation creates an in-frame alternative 5' splice site that impacts on splicing regulation in Q157R patients Olga Herdt, Alexander Neumann, Bernd Timmermann, Florian Heyd RNA. 2017 Sep 11. pii: rna.061432.117. DOI
	Isovalent AgIII/AgIII, AgII/AgII, Mixed-Valent AgII/AgIII, and Corrolato-Based Mixed-Valency in β,β′-Linked [Bis{corrolato-silver}]n Complexes B. Patra, S. Sobottka, W. Sinha, B. Sarkar, S. Kar Chem. Eur. J. 2017 DOI
	Ruthenium Complexes with Strongly Electron-Donating Terpyridine Ligands: Effect of the Working Electrode on Electrochemical and Spectroelectrochemical Properties J. Klein, A. Stuckmann, S. Sobottka, L. Suntrup, M. van der Meer, P. Hommes, H.-U. Reißig and B. Sarkar Chem. Eur. J. 2017, 23, 12314 DOI
	The Power of Ferrocene, Mesoionic Carbenes and Gold: Redox-Switchable Catalysis S. Klenk, S. Rupf, L. Suntrup, M. van der Meer and B. Sarkar Organometallics 2017, 36, 2026 DOI
	A Divalent Pentastable Redox-Switchable Donor-Acceptor Rotaxane H. V. Schröder, H. Hupatz, A. Achazi, S. Sobottka, B. Sarkar, B. Paulus and C. A. Schalley Chem. Eur. J. 2017, 23, 2960 DOI
	Ruthenium-Ruthenium Bonded [Bis{corrolato-ruthenium(III)}]ⁿ (n = 0, +1, -1) Complexes: Model Compounds for the Photosynthetic Special Pair W. Sinha, M. G. Sommer, L. Hettmanczyk, B. Patra, V. Filippou, B. Sarkar and S. Kar Chem. Eur. J. 2017, 23, 2396 DOI
	Heteromultimetallic Complexes with Redox-Active Mesoionic Carbenes: Control of Donor Properties and Redox-Induced Catalysis L. Hettmanczyk, L. Suntrup, S. Klenk, C. Hoyer and B. Sarkar Chem. Eur. J. 2017, 23, 576 DOI
	Control of Complex Formation through Peripheral Substituents in Click-Tripodal Ligands: Structural Diversity in Homo- and Heterodinuclear Cobalt-Azido Complexes M. G. Sommer, R. Marx, D. Schweinfurth, Y. Rechkemmer, P. Neugebauer, M. van der Meer, S. Hohloch, S. Demeshko, F. Meyer, J. van Slageren and B. Sarkar Inorg. Chem. 2017, 56, 402 DOI
	Plastid genome structure and phylogenomics of Nymphaeales: conserved gene order and new insights into relationships Michael Gruenstaeudl, Lars Nauheimer, Thomas Borsch Plant Systematics and Evolution, 2017 DOI
	Protonation/ Reduction Dynamics at the [4Fe-4S] Subsite of the Hydrogen-forming Cofactor in [FeFe]-Hydrogenases Moritz Senger , Stefan Mebs , Jifu Duan , Olga Shulenina , Konstantin Laun , Leonie Kertess , Florian Wittkamp , Ulf-Peter Apfel , Thomas Happe , Martin Winkler , Michael Haumann, Sven Timo Stripp Phys. Chem. Chem. Phys., 2017 DOI
	Bridging Hydride at Reduced H‑Cluster Species in [FeFe]-Hydrogenases Revealed by Infrared Spectroscopy, Isotope Editing, and Quantum Chemistry Stefan Mebs, Moritz Senger, Jifu Duan, Florian Wittkamp, Ulf-Peter Apfel, Thomas Happe, Martin Winkler, Sven T. Stripp, and Michael Haumann J. Am. Chem. Soc. 2017, 139, 12157–12160
	Effective Intermediate-Spin Iron in O2-Transporting Heme Proteins Nils Schuth, Stefan Mebs, Dennis Huwald, Pierre Wrzolek, Matthias Schwalbe, Anja Hemschemeier, Michael Haumann PNAS, 2017, 114, 8556-8561
	Spontaneous Si-C Bond Cleavage in (TriphosSi)-Nickel Complexes Anette Petuker, Stefan Mebs, Nils Schuth, Philipp Gerschel, Manuel Seidel, Bert Mallick, Maurice van Gastel, Michael Haumann, Ulf-Peter Apfel Dalton Trans. 2017, 46, 907-917
	Protonation and sulfido versus oxo ligation changes at the molybdenum cofactor in xanthine dehydrogenase (XDH) variants studied by X-ray absorption spectroscopy Stefan Reschke, Stefan Mebs, Peer Schrapers, Kajsa G. V. Sigfridsson-Clauss, Ramona Kositzki, Silke Leimkühler, Michael Haumann Inorg. Chem. 2017, 56, 2165-2176
	Charge Eﬀects on the Eﬄorescence in Single Levitated Droplets Gunter Hermann, Yan Zhang, Bernhard Wassermann, Henry Fischer, Marcel Quennet, and Eckart Rühl J. Phys. Chem. A, Article ASAP, August 16, 2017 DOI
	Body Temperature Cycles Control Rhythmic Alternative Splicing in Mammals Marco Preußner, Gesine Goldammer, Alexander Neumann, Tom Haltenhof, Pia Rautenstrauch, Michaela Müller-McNicoll, Florian Heyd Mol Cell. 2017 Jun 22. pii: S1097-2765(17)30408-2 DOI
	Sub-Paratethyan origin and Middle to Late Miocene principal diversification of the Lactucinae (Compositae: Cichorieae) inferred from molecular phylogenetics, divergence-dating and biogeographic analysis Kilian, Norbert; Sennikov, Alexander; Wang, Ze-Huan; Gemeinholzer, Birgit; Zhang, Jian-Wen Taxon, 66, 675–703, 23 June 2017
	Ligand-Specific Restriction of Extracellular Conformational Dynamics Constrains Signaling of the M2 Muscarinic Receptor Marcel Bermudez, Andreas Bock, Fabian Krebs, Ulrike Holzgrabe, Klaus Mohr, Martin J. Lohse and Gerhard Wolber ACS Chem. Biol. (2017) DOI
	Assimilation of pseudo-tree-ring-width observations into an atmospheric general circulation model Walter Acevedo, Bijan Fallah, Sebastian Reich, and Ulrich Cubasch Clim. Past, 13, 545–557, 2017 DOI
	Assessing causality and delay within a frequency band J. Breitung, S. Schreiber Econometrics and Statistics (2017) DOI
	Statistical hybrid detection and the inference of ancestral distribution areas in Tolpis (Asteraceae) Michael Gruenstaeudl, Bryan C. Carstens, Arnoldo Santos-Guerra, Robert K. Jansen Biol J Linn Soc blw014 (2017) Link
	Dynamic diversification history with rate upshifts in Holarctic bell-flowers (Campanula and allies) Katy E. Jones, Nadja Korotkova, Jörn Petersen, Tilo Henning, Thomas Borsch and Norbert Kilian Cladistics (2017) DOI
	A Spiking Neurocomputational Model of High-Frequency Oscillatory Brain Responses to Words and Pseudowords Max Garagnani, Guglielmo Lucchese, Rosario Tomasello, Thomas Wennekers and Friedemann Pulvermüller Front. Comput. Neurosci. 10:145 (2017) DOI
	Crystal Structure Determination of the Pentagonal-Pyramidal Hexamethylbenzene Dication C₆(CH₃)₆²⁺ Moritz Malischewski, Konrad Seppelt Angew. Chem. Int. Ed. 2017, 56, 368.
	Estimating the density of ethnic minorities and aged people in Berlin: Multivariate kernel density estimation applied to sensitive geo-referenced administrative data protected via measurement error Marcus Groß, Ulrich Rendtel, Timo Schmid, Sebastian Schmon, Nikos Tzavidis J. R. Statist. Soc. A (2017) 180, Part 1, pp. 161–1 DOI
	DRIFTS study of CO adsorption on Pt nanoparticles supported by DFT calculations Claudia Lentz, Sara Panahian Jand, Julia Melke, Christina Roth, Payam Kaghazchi Journal of Molecular Catalysis A: Chemical, Volume 426, Part A, January 2017, Pages 1–9 DOI
	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

2016

	Matrix-Isolation of Polyhalides Obtained from Laser Ablated Salts and Metals with Fluorine and Chlorine Frenio A. Redeker Master’s Thesis, FU Berlin, 2016
	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
	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
	Structural Snapshots in the Copper(II) Induced Azide-Nitrile Cycloaddition: Effect of Peripheral Ligand Substituents on the Formation of Unsupported µ1,1-Azido vs. µ1,4-Tetrazolato Bridged Complexes M. G. Sommer, Y. Rechkemmer, L. Suntrup, S. Hohloch, M. van der Meer, J. van Slageren and B. Sarkar Dalton Trans. 2016, 45, 17770 DOI
	Ruthenium Azocarboxamide Half-Sandwich Complexes: Influence of the Coordination Mode on the Electronic Structure and Activity in Base-Free Transfer Hydrogenation Catalysis M. G. Sommer, S. Marinova, M. J. Krafft, D. Urankar, D. Schweinfurth, M. Bubrin, J. Kosmrlj and B. Sarkar Organometallics 2016, 35, 2840 DOI
	Stepwise Isotope Editing of [FeFe]-Hydrogenases Exposes Cofactor Dynamics Moritz Senger, Stefan Mebs, Jifu Duan, Joachim Heberle, Michael Haumann, Sven T. Stripp PNAS 2016, 113, 8454-8459
	Protonation state of MnFe and FeFe cofactors in a ligand binding oxidase revealed by X‑ray absorption, emission, and vibrational spectroscopy and QM/MM calculations Ramona Kositzki, Stefan Mebs, Jennifer Marx, Julia J. Griese, Nils Schuth, Martin Högbom, Volker Schünemann, Michael Haumann Inorg. Chem. 2016, 55, 9869-9885
	Axial ligation and redox changes at the cobalt ion in cobalamin bound to corrinoid iron-sulfur protein (CoFeSP) characterized by XAS and DFT Peer Schrapers, Stefan Mebs, Sebastian Götzl, Sandra E. Hennig, Holger Dau, Holger Dobbek, Michael Haumann PLOS ONE 2016 DOI
	Biomimetic mono- and di-nuclear Ni(I) and Ni(II) complexes studied by X-ray absorption and emission spectroscopy and quantum chemical calculations Nils Schuth, Stefan Mebs, Henrike Gehring, Bettina Horn, Patrick Holze, Ramona Kositzki, Peer Schrapers, Christian Limberg, Michael Haumann J. Phys. Conf. Ser. 2016, 712, 012134
	Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT* F. Weber, C. Müller, B. Paulus, P. Reinhardt Mol. Phys., 114, 1089-1109 (2016) DOI
	Application of Range-Separated DFT functionals to Metal Graphene Interactions Fabian Weber Master's Thesis, Freie Universität Berlin, 2016
	Investigation of Weak Interactions at Cryogenic Conditions Maxim Gawrilow Master's thesis, FU Berlin, 2016
	Structural Proof for the First Dianion of a Polychloride: Investigation of [Cl₈]^2- Robin Brückner, Patrick Pröhm, Anja Wiesner, Simon Steinhauer, Carsten Müller, Sebastian Riedel Angew. Chem. Int. Ed. 2016, 55, 10904-10908 (Angew. Chem. 2016, 128, 11064-11068) DOI
	First Principles Calculations for the Semiconductor Material Kesterite Cu2ZnSnS4 and Se-containing Derivatives Marcel Quennet Dissertation, FU Berlin, 2016
	Assessment of the regional suitability of short rotation coppice in Germany Hartwich, J. Dissertation. Freie Universität Berlin - Institut für Geographische Wissenschaften (2016) Link
	Hydrologic modelling of changes in the water balance due to the impact of woody biomass production in the North German Plain Hartwich, J.; Schmidt, M.; Bölscher, J.; Reinhardt-Imjela, C.; Murach, D. & Schulte, A. Environmental Earth Sciences 75 (15) (2016) DOI
	2,6-Dipicolinoylbis(N,N-dialkylthioureas) as versatile building blocks for oligo- and polynuclear architectures H. H. Nguyen, J. J. Jegathesh, A. Takiden, D. Hauenstein, C. T. Pham, C. D. Lea and U. Abram Dalton Trans., 2016,45, 10771-10779 DOI
	Conceptual grounding of language in action and perception: a neurocomputational model of the emergence of category specificity and semantic hubs Max Garagnani and Friedemann Pulvermüller The European Journal of Neuroscience, 43(6), 721–737, 2016. DOI
	Poverty estimation methods applied to Mexico Natalia Rojas Master's Thesis, FU Berlin, 2016
	Structural determinants of diphenethylamines for interaction with the κ opioid receptor: Synthesis, pharmacology and molecular modeling studies Elena Guerrieri, Marcel Bermudez, Gerhard Wolber, Ilona P Berzetei-Gurske, Helmut Schmidhammer, Mariana Spetea Bioorg. Med. Chem. Lett. (2016) DOI
	CommonCOW: Massively Huge Web Corpora from CommonCrawl Data and a Method to Distribute them Freely under Restrictive EU Copyright Laws Roland Schäfer Proceedings of the Tenth International Conference on Language Resources and Evaluation (LREC 2016) Link
	Time-dependent description of the predissociation of N₂⁺ in the C²Σ_u⁺ state B. Paulus, J. F. Pérez-Torres, and C. Stemmle Phys. Rev. A 94, 053423 – Published 28 November 2016 Link
	Longitudinal analysis of the strengths and difficulties questionnaire scores of the millennium cohort study children in England using quantile and M-quantile multilevel models Nikos Tzavidis, Nicola Salvati, Timo Schmid, Eirini Flouri, Emily Midouhas Journal of the Royal Statistical Society: Series A, 2016, 179, 427 – 452 DOI
	Outlier Robust Small-Area Estimation Under Spatial Correlation Timo Schmid, Nikos Tzavidis, Ralf Münnich, Ray Chambers Scandinavian Journal of Statistics, Vol. 43: 806 –826, 2016 DOI
	Simulation Tools for Small Area Estimation: Introducing the R-Package saeSIM Sebastian Warnholz, Timo Schmid Austrian Journal of Statistics, March 2016, Volume 45, 55–69 DOI
	On Space Groups and Dirichlet-Voronoi Stereohedra Moritz W. Schmitt Dissertation, FU Berlin, 2016 Link
	Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement L.K.S. von Krbek, A.J. Achazi, M. Solleder, M. Weber, B. Paulus, C.A. Schalley Chem. Eur. J. 2016, 22, 15475-15484 DOI
	Density-based cluster algorithms for the identification of core sets Oliver Lemke and Bettina G. Keller J. Chem. Phys. 145, 164104 (2016) DOI
	Protonation State-Dependent Communication in Cytochrome c Oxidase Mahdi Bagherpoor Helabad, Tahereh Ghane, Marco Reidelbach, Anna Lena Woelke, Ernst Walter Knapp, Petra Imhof Biophysical Journal 111 (2016), Pages 492-503 DOI
	Band-gap control in phosphorene/BN structures from first-principles calculations Lukas Eugen Marsoner Steinkasserer, Simon Suhr, and Beate Paulus Phys. Rev. B 94, 125444 (2016) DOI
	An intra-domain allosteric network modulates the calcium affinity of the C-type lectin receptor Langerin J. Hanske, S. Aleksić, M. Ballaschk, M. Jurk, E. Shanina, M. Beerbaum, P. Schmieder, B.G. Keller, C. Rademacher J. Am. Chem. Soc. 138 (2016), 12176−12186 DOI
	The estimation uncertainty of permanent-transitory decompositions in co-integrated systems Sven Schreiber Econometric Reviews (2016) DOI
	Emergence of global scaling behaviour in the coupled Earth-atmosphere interaction Fallah, B. et al. Sci. Rep. 6, 34005 (2016) DOI
	Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes S. Lei, B. Paulus, S. Li, B. Schmidt J. Comp. Chem. 37, 1313-1320 (2016), DOI
	Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes S. Lei and B. Paulus Z. Phys. Chem. 230, 651–666 (2016), DOI
	Strong 1D localization and highly anisotropic electron–hole masses in heavy-halogen functionalized graphenes Lukas Eugen Marsoner Steinkasserer, Alessandra Zarantonelloa and Beate Paulus Phys. Chem. Chem. Phys., 2016,18, 25629-25636 DOI
	Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-Coupled Receptor Andreas Bock, Marcel Bermudez, Fabian Krebs, Carlo Matera, Brian Chirinda, Dominique Sydow, Clelia Dallanoce, Ulrike Holzgrabe, Marco De Amici, Martin J. Lohse, Gerhard Wolber and Klaus Mohr J. Biol. Chem. (2016) DOI
	DFT calculations of hyperfine coupling constants of organic π radicals and comparison with empirical equations and experiment Burkhard Kirste Magnetic Resonance in Chemistry, 2016 DOI
	Molecular Dynamics simulation data of the twenty encoded amino acids in different force fields F .Vitalini, F. Noé and B. G. Keller Data Br. 7 (2016) 582–590, 10.1016/j.dib.2016.02.086 DOI
	Comparative theoretical study of adsorption of lithium polysulfides (Li₂S_x) 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
	First principle determination of an accurate high-dimensional PES of NO/Au(111) Tobias Serwatka Master Thesis, FU Berlin, 2016
	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
	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
	Adiabatic electronic flux density: A Born-Oppenheimer broken-symmetry ansatz Vincent Pohl and Jean Christophe Tremblay Physical Review A, 93(1), 2016, 012504 DOI
	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
	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

2015

	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
	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
	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 Cu^II, Cu^III, and Cu^IV 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
	Mechanism of Li intercalation/deintercalation into/from the surface of LiCoO₂ Ashkan Moradabadi and Payam Kaghazchi Phys. Chem. Chem. Phys., 2015, 17, 22917 Link
	Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations Natalia Kanaan, Ramon Crehuet, and Petra Imhof J. Phys. Chem. B, 2015, 119 (38), pp 12365–12380 Link
	Beobachtung der Konformationsdynamik von RNA mit Hilfe von MD-Simulation Lukas Schmidt Batchelor Thesis, FU Berlin, 2015
	Structural Characteristics of the Allosteric Binding Site Represent a Key to Subtype Selective Modulators of Muscarinic Acetylcholine Receptors Marcel Bermudez, Christin Rakers and Gerhard Wolber Molecular Informatics; Volume 34, Issue 8, pages 526–530 (2015) DOI
	Structural Basis for Tailor-Made Modulation of G Protein Coupled Receptor Functionality Marcel Bermudez Sasso Doctoral Thesis, FU Berlin, 2015 Link
	Re^VO and Re^VNPh 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
	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

2014

	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 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
	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

2013

	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
	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
	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)

2012

	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
	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

2011

	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)
	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

2010

	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

2009

	The Two Structures of the Hexafluorobenzene Radical Cation, C₆F₆+ H. Shorafa, D. Mollenhauer, B. Paulus, K. Seppelt Angew. Chem. Int. Ed. 48, 5845 (2009) DOI
	Temperature, Surface, and Coverage-Induced Conformational Changes of Azobenzene Derivatives on Cu(001) M. Piantek, J. Miguel, A. Krüger, C. Navío, M. Bernien, D. K. Ball, K. Hermann, and W. Kuch J. Phys. Chem C 113, 20307 (2009) Link
	Reversing the Thermal Stability of a Molecular Switch on a Gold Surface: Ring-Opening Reaction of Nitrospiropyran M. Piantek, G. Schulze, M. Koch, K. J. Franke, F. Leyssner, A. Krüger, C. Navío, J. Miguel, M. Bernien, M. Wolf, W. Kuch, P. Tegeder, and J.I. Pascual J. Am. Chem. Soc. 131, 12729 (2009) Link
	Femtosecond polarization resolved spectroscopy: A tool for determination of the 3D orientation of electronic transition dipole moments and identification of configurational isomers M. Theisen, M. Linke, M. Kerbs, H. Fidder, M.M. El-Amine, A. Zacarias and K. Heyne J. Chem. Phys. Vol. 131, Article 124511 (2009) DOI
	Assessment of transmission distortion on chromosome 6p in healthy individuals using tagSNPs P.S. Santos, J. Höhne, P. Schlattmann, I.R. König, A. Ziegler, B. Uchanska-Ziegler, A. Ziegler European Journal of Human Genetics advance online publication 4 March 2009 DOI
	Electron Densities of three B12-Vitamins S. Mebs, J. Henn, B. Dittrich, C. Paulmann, P. Luger J. Phys. Chem. A 2009, 113, 8366-8378
	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

2008

	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

2007

	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

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

2006

	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)

2004

	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

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

2002

	Analysis of Slug Tests in Bypassed Wells M.A. Zenner Journal of Hydrology, Vol. 263, p. 72-91, Elsevier (2002) Link

Analysis of Slug Tests in Bypassed Wells
M.A. Zenner
Journal of Hydrology, Vol. 263, p. 72-91, Elsevier (2002) Link

1999

	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

1998

	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

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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