W. Liu, Y. Jiang, K.-H. Dostert, A. Savara, C. P. O'Brien, W. Riedel, S. Schauermann, and A. Tkatchenko, Catalysis beyond frontier molecular orbitals: Origin of selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts, Science Adv. 3 (2017) e1700939.
 Y. Wang, S. Yang, M. Fuentes-Cabrera, S. Li*, and W. Liu*, Enhancing enantiomertic separation with strain: the case of serine on Cu(531), J. Am. Chem. Soc. 139 (2017) 8167-8173.
 H. Kong, S. Yang, H. Gao*, A. Timmer, J.P. Hill, O. D. Arado, H. Monig, X. Huang, Q. Tang, Q. Ji, W. Liu*, and H. Fuchs*, Substrate mediated C-C and C-H coupling after dehalogenation, J. Am. Chem. Soc. 139 (2017) 3669-3675.
 S. Li, Z. Ao, J. Zhu, J. Ren, J. Yi, G. Wang, and W. Liu*, Strain controlled ferromagnetic-antiferromagnetic transformation in Mn-doped silicene for information transformation devices, J. Phys. Chem. Lett. 8 (2017) 1484-1488.
 S. Yang, Y. Jiang, S. Li, and W. Liu*, Many-body dispersion effects on the binding of TCNQ and F4-TCNQ with graphene, Carbon111 (2017) 513-518.
 Y. Jiang, J. Li, G. Su, N. Ferri, W. Liu*, and A. Tkatchenko*, Tuning the work function of stepped metal surfaces by adsorption of organic molecules, J. Phys.: Condens. Matter 29 (2017) 204001.
 S. N. Filimonov, W. Liu, and A. Tkatchenko, Molecular seesaw: Intricate dynamics and versatile chemistry of heteroaromatics on metal surfaces, J. Phys. Chem. Lett. 8 (2017) 1235-1240.
 Z. Ding, W. Liu*, S. Li, D. Zhang, Y. H. Zhao, E. J. Lavernia, and Y. T. Zhu, Contribution of van der Waals forces to the plasticity of magnesium, Acta Mater. 107 (2016) 127-132.
 W. Liu, B. Schuler, Y. Xu, N. Moll, G. Meyer, L. Gross, and A. Tkatchenko, Identical binding energies and workfunctions for distinct adsorption structures: Olympicenes on the Cu(111) surface, J. Phys. Chem. Lett. 7 (2016) 1022-1027.
 J. Zhou, Y. Liu, Z. Zhang, S. Yang, J. Tang*, W. Liu*, and W. H. Tang*, Cyclodextrin-clicked silica/CdTe fluorescent nanoparticles for enanioselective recognition of amino acids, Nanoscale 8 (2016) 5621-5626.
 Y. Jiang, S. Yang, S. Li, and W. Liu*, Aromatic molecules on low-index coinage metal surfaces: Many-body dispersion effects, Sci. Rep. 6 (2016) 39529.
 X. Hou, P. Zhang*, S. Li, and W. Liu*, Enhanced electrocatalytic activity of nitrogen-doped olympicene/graphene hybrids for oxygen reduction reaction, Phys. Chem. Chem. Phys. 8 (2016) 22799-22804.
 S. Yang, Y. Wang, Y. Jiang, S. Li*, and W. Liu*, Molecularly imprinted polymers for the identification and separation of chiral drugs and biomolecules, Polymers 8 (2016) 216.
 L. Tang, W. Liu*, Z. Ding, D. Zhang, Y. H. Zhao*, E. J. Lavernia, and Y. T. Zhu, Alloying Mg with Gd and Y: Increasing both plasticity and strength, Comput. Mater. Sci. 115 (2016) 85-91.
 R. J. Maurer, W. Liu, I. Poltavsky, T. Stecher, H. Oberhofer, K. Reuter, and A. Tkatchenko, Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111), Phys. Rev. Lett. 116 (2016) 146101.
 S. Zhang, M. Xie, F. Li, Z. Yan, Y. Li, E. Kan, W. Liu, Z. Chen, and H. Zeng, Semiconducting group 15 monolayers: A broad range of band gaps and high carrier mobilities, Angew. Chem. 55 (2016) 1666-1669.
 V. Ruiz, W. Liu, and A. Tkatchenko, Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces, Phys. Rev. B 93 (2016) 035118.
 Y. Wu, S. Li, Z. Ding, W. Liu, Y. H. Zhao, and Y. T. Zhu, Effect of charge redistribution factor on stacking-fault energies of Mg-based binary alloys, Scripta Mater. 112 (2016) 101-105.
 K.-H. Dostert, C. P. O’Brien, W. Liu, W. Riedel, A. A. Savara, A. Tkatchenko, S. Schauermann, and H.-J. Freund, Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies, Surf. Sci. 650 (2016) 149-160.
 R. J. Maurer, V. G. Ruiz, J. Camarillo-Cisneros, W. Liu, N. Ferri, K. Reuter, and A. Tkatchenko, Adsorption structures and energetic of molecules on metal surfaces: Bridging experiment and theory, Prog. Surf. Sci. 91 (2016) 72-100.
 W. Liu, F. Maass, M. Willenbockel, C. Bronner, M. Schulze, S. Soubatch, F. S. Tautz, P. Tegeder, and A. Tkatchenko, Quantitative prediction of molecular adsorption: Structure and binding of benzene on coinage metals, Phys. Rev. Lett. 115 (2015) 036104.
 J. Camarillo-Cisneros+, W. Liu+, and A. Tkatchenko, Steps or Terraces? – Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces, Phys. Rev. Lett. 115 (2015) 086101. (+Equal contribution)
 S. Li, Y. Wu, Y. Tu, Y. Wang, T. Jiang, W. Liu*, and Y. H. Zhao*, Defects in silicene: Vacancy clusters, extended line defects, and di-adatoms, Sci. Rep. 5 (2015) 7881.
 Y. Jiang, S. Li, W. Liu*, and Y. H. Zhao, Highly sensitive CO gas sensor from defective graphene: Role of van der Waals interactions, J. Nanomater. 2015 (2015) 504103.
 Z. Ding, S. Li, W. Liu*, and Y. H. Zhao*, Modeling of stacking fault energy in hexagonal close-packed metals, Adv. Mater. Sci. Eng. 2015 (2015) 639519.
 Y. Lin, H. Wen, Y. Li, B. Wen, W. Liu, and E. J. Lavernia, An analytical model for stress-induced grain growth in the presence of both second-phase particles and solute segregation at grain boundaries, Acta Mater. 82 (2015) 304.
 H. Zhao, S. Zhang, S. Li, X. Song, W. Liu, B. Liu, and M. Dong, Investigation of the non-covalent interactions of molecular self-assembly by scanning tunnelling microscopy using the association of aromatic structures in pyrene-4,5,9,10-tetraone and phenanthrene-9,10-dione molecules, RSC Adv. 5 (2015) 103316-103320.
 W. Liu, A. Tkatchenko, and M. Scheffler, Modeling adsorption and reactions of organic molecules at metal surfaces, Acc. Chem. Res. 47, 3369-3377 (2014).
 S. Li, Y. Wu, W. Liu*, Y. H. Zhao*, Control of band structure of van der Waals heterostructures: Silicene on ultrathin silicon nanosheets, Chem. Phys. Lett. 609 (2014) 161-166.
 J. Carrasco, W. Liu, A. Michaelides, and A. Tkatchenko, Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces, J. Chem. Phys. 140 (2014) 084704.
 Y. Lin, H. Wen, Y. Li, B. Wen, W. Liu, and E. J. Lavernia, Stress-induced grain growth in an ultra-fine grain Al alloys, Metall. Mater. Trans. A 45 (2014) 2673-2688.
 R.-R. Juan Carlos, S. Cassandra, W. Liu, A. Tkatchenko, C. Friend, and R. Madix, van der Waals interactions determine selectivity in catalysis by metallic gold, J. Am. Chem. Soc. 136 (2014) 13333-13340.
 K.-H. Dostert, C. P. O’Brien, W. Riedel, A. Savara, W. Liu, M. Oehzelt, A. Tkatchenko, and S. Schauermann, Interaction of isophorone with Pd(111): A combination of IRAS, NEXAFS and DFT studies, J. Phys. Chem. C 118 (2014) 27833-27842.
 W. Liu, S. N. Filimonov, J. Carrasco, and A. Tkatchenko, Molecular switches from benzene derivatives adsorbed on metal surfaces, Nature Commun. 4 (2013) 2569.
 W. Liu, V. G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler, and A. Tkatchenko, Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response, New J. Phys. 15 (2013) 053046.
 B. Schuler, W. Liu, A. Tkatchenko, N. Moll, G. Meyer, A. Mistry, D. Fox, and, L. Gross, Adsorption geometry determination of single molecules by atomic force microscopy, Phys. Rev. Lett. 111 (2013) 106103.
 G. Mercurio, R. J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, F. S. Tautz, Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111), Phys. Rev. B 88(2013) 035421.
 W. Liu, A. Savara, X. Ren, W. Ludwig, K.-H. Dostert, S. Schauermann, A. Tkatchenko, H.-J. Freund, and M. Scheffler, Toward low-temperature dehydrogenation catalysis: Isophorone adsorbed on Pd(111), J. Phys. Chem. Lett. 3 (2012) 582-586.
 W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko, Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding, Phys. Rev. B 86 (2012) 245405. (ESI 1% Highly Cited Paper)
 V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems, Phys. Rev. Lett. 108 (2012) 146103.