Primorac, E.; Kuhlenbeck, H.; Freund, H.-J.: LEED I/V determination of the structure of a MoO₃ monolayer on Au(111): Testing the performance of the CMA-ES evolutionary strategy algorithm, differential evolution, a genetic algorithm and tensor LEED based structural optimization. Surface Science 649, pp. 90 - 100 (2016)

Rameau, J.D.; Freutel, S.; Kemper, A. F.; Sentef, M. A.; Freericks, J. K.; Avigo, I.; Ligges, M.; Rettig, L.; Yoshida, Y.; Eisaki, H. et al.; Schneeloch, J.; Zhong, R. D.; Xu, Z. J.; Gu, G. D.; Johnson, P. D.; Bovensiepen, U.: Energy dissipation from a correlated system driven out of equilibrium. Nature Communications 7, 13761 (2016)

Reilly, A. M.; Cooper, R. I.; Adjiman, C. S.; Bhattacharya, S.; Boese, A. D.; Brandenburg, J. G.; Bygrave, P. J.; Bylsma, R.; Campbell, J. E.; Car, R. et al.; Case, D. H.; Chadha, R.; Cole, J. C.; Cosburn, K.; Cuppen, H. M.; Curtis, F.; Day, G. M.; DiStasio Jr, R. A.; Dzyabchenko, A.; van Eijck, B. P.; Elking, D. M.; van den Ende, J. A.; Facelli, J. C.; Ferraro, M. B.; Fusti-Molnar, L.; Gatsiou, C.-A.; Gee, T. S.; de Gelder, R.; Ghiringhelli, L. M.; Goto, H.; Grimme, S.; Guo, R.; Hofmann, D. W. M.; Hoja, J.; Hylton, R. K.; Iuzzolino, L.; Jankiewicz, W.; de Jong, D. T.; Kendrick, J.; de Klerk, N. J. J.; Ko, H.-Y.; Kuleshova, L. N.; Li, X.; Lohani, S.; Leusen, F. J. J.; Lund, A. M.; Lv, J.; Ma, Y.; Marom, N.; Masunov, A. E.; McCabe, P.; McMahon, D. P.; Meekes, H.; Metz, M. P.; Misquitta, A. J.; Mohamed, S.; Monserrat, B.; Needs, R. J.; Neumann, M. A.; Nyman, J.; Obata, S.; Oberhofer, H.; Oganov, A. R.; Orendt, A. M.; Pagola, G. I.; Pantelides, C. C.; Pickard, C. J.; Podeszwa, R.; Price, L. S.; Price, S. L.; Pulido, A.; Read, M. G.; Reuter, K.; Schneider, E.; Schober, C.; Shields, G. P.; Singh, P.; Sugden, I. J.; Szalewicz, K.; Taylor, C. R.; Tkatchenko, A.; Tuckerman, M. E.; Vacarro, F.; Vasileiadis, M.; Vazquez-Mayagoitia, A.; Vogt, L.; Wang, Y.; Watson, R. E.; de Wijs, G. A.; Yang, J.; Zhu, Q.; Groom, C. R.: Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B 72 (4), pp. 439 - 459 (2016)

Rettig, L.; Cortés Rodriguez, R.; Chu, J.-H.; Fisher, I. R.; Schmitt, F.; Moore, R. G.; Shen, Z.-X.; Kirchmann, P. S.; Wolf, M.; Bovensiepen, U.: Persistent order due to transiently enhanced nesting in an electronically excited charge density wave. Nature Communications 7, 10459 (2016)

Rettig, L.; Dornes, C.; Thielemann-Kühn, N.; Pontius, N.; Zabel, H.; Schlagel, D. .; Lograsso, T. A.; Chollet, M.; Robert, A.; Sikorski, M. et al.; Song, S.; Glownia, J. .; Schüßler-Langeheine, C.; Johnson, S. .; Staub, U.: Itinerant and Localized Magnetization Dynamics in Antiferromagnetic Ho. Physical Review Letters 116 (25), 257202 (2016)

Reuter, K.: Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis. Catalysis Letters 146 (3), pp. 541 - 563 (2016)

Ringe, S.; Oberhofer, H.; Hille, C.; Matera, S.; Reuter, K.: Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT. Journal of Chemical Theory and Computation 12 (8), pp. 4052 - 4066 (2016)

Rittmeyer, S. P.; Ward, D. J.; Gütlein, P.; Ellis, J.; Allison, W.; Reuter, K.: Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. Physical Review Letters 117 (19), 196001 (2016)

Ropo, M.; Blum, V.; Baldauf, C.: Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead. Scientific Reports 6, 35772 (2016)

Ropo, M.; Schneider, M.; Baldauf, C.; Blum, V.: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific Data 3, 160009 (2016)

Ruiz Lopez, V. G.; Liu, W.; Tkatchenko, A.: Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces. Physical Review B 93 (3), 035118 (2016)

Sarkar, A.; Flechsig, H.; Mikhailov, A. S.: Towards synthetic molecular motors: a model elastic-network study. New Journal of Physics 18 (4), 043006 (2016)

Scheffler, M.; Hoffmann, D.: Obituary: Walter Kohn (1923–2016). Nature Materials 15 (7), p. 704 - 704 (2016)

Scheffler, M.; Hoffmann, D.: Zum Gedenken an Walter Kohn. Physik Journal 15 (7), p. 58 - 58 (2016)

Scheil, K.; Gopakumar, T. G.; Bahrenburg, J.; Temps, F.; Maurer, R. J.; Reuter, K.; Berndt, a. R.: Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters 7 (11), pp. 2080 - 2084 (2016)

Schlögl, R.: Sustainable Energy Systems: The Strategic Role of Chemical Energy Conversion. Topics in Catalysis 59 (8-9), pp. 772 - 786 (2016)

Schlögl, R.: Selective Oxidation: From a Still Immature Technology to the Roots of Catalysis Science. Topics in Catalysis 59 (17), pp. 1461 - 1476 (2016)

Schober, C.; Reuter, K.; Oberhofer, H.: Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. The Journal of Chemical Physics 144 (5), 054103 (2016)

Schumann, J.; Tarasov, A.; Thomas, N.; Schlögl, R.; Behrens, M.: Cu,Zn-based catalysts for methanol synthesis: On the effect of calcination conditions and the part of residual carbonates. Applied Catalysis A 516, pp. 117 - 126 (2016)

Schwach, P.; Eichelbaum, M.; Schlögl, R.; Risse, T.; Dinse, K.-P.: Evidence for Exchange Coupled Electrons and Holes in MgO after Oxidative Activation of CH₄: A Multifrequency Transient Nutation EPR Study. The Journal of Physical Chemistry C 120 (7), pp. 3781 - 3790 (2016)