| Mechanism for degradation of Nafion in PEM fuel cells from quantum mechanics calculations TH Yu, Y Sha, WG Liu, BV Merinov, P Shirvanian, WA Goddard III Journal of the American Chemical Society 133 (49), 19857-19863, 2011 | 176 | 2011 |
| Relative unidirectional translation in an artificial molecular assembly fueled by light H Li, C Cheng, PR McGonigal, AC Fahrenbach, M Frasconi, WG Liu, ... Journal of the American Chemical Society 135 (49), 18609-18620, 2013 | 116 | 2013 |
| Initial steps of thermal decomposition of dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate crystals from quantum mechanics Q An, WG Liu, WA Goddard III, T Cheng, SV Zybin, H Xiao The Journal of Physical Chemistry C 118 (46), 27175-27181, 2014 | 111 | 2014 |
| Ex2Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor M Juríček, JC Barnes, EJ Dale, WG Liu, NL Strutt, CJ Bruns, ... Journal of the American Chemical Society 135 (34), 12736-12746, 2013 | 96 | 2013 |
| Radically enhanced molecular switches AC Fahrenbach, Z Zhu, D Cao, WG Liu, H Li, SK Dey, S Basu, A Trabolsi, ... Journal of the American Chemical Society 134 (39), 16275-16288, 2012 | 94 | 2012 |
| Regioselective atomic layer deposition in metal–organic frameworks directed by dispersion interactions LC Gallington, IS Kim, WG Liu, AA Yakovenko, AE Platero-Prats, Z Li, ... Journal of the American Chemical Society 138 (41), 13513-13516, 2016 | 91 | 2016 |
| Role of a Modulator in the Synthesis of Phase-Pure NU-1000 TE Webber, WG Liu, SP Desai, CC Lu, DG Truhlar, RL Penn ACS applied materials & interfaces 9 (45), 39342-39346, 2017 | 86 | 2017 |
| First-Principles Study of the Role of Interconversion Between NO2, N2O4, cis-ONO-NO2, and trans-ONO-NO2 in Chemical Processes WG Liu, WA Goddard III Journal of the American Chemical Society 134 (31), 12970-12978, 2012 | 85 | 2012 |
| Folding of oligoviologens induced by radical–radical interactions Y Wang, M Frasconi, WG Liu, Z Liu, AA Sarjeant, MS Nassar, YY Botros, ... Journal of the American Chemical Society 137 (2), 876-885, 2015 | 80 | 2015 |
| Energetically demanding transport in a supramolecular assembly C Cheng, PR McGonigal, WG Liu, H Li, NA Vermeulen, C Ke, M Frasconi, ... Journal of the American Chemical Society 136 (42), 14702-14705, 2014 | 80 | 2014 |
| Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive WG Liu, SV Zybin, S Dasgupta, TM Klapötke, WA Goddard III Journal of the American Chemical Society 131 (22), 7490-7491, 2009 | 58 | 2009 |
| Redox Control of the Binding Modes of an Organic Receptor M Frasconi, IR Fernando, Y Wu, Z Liu, WG Liu, SM Dyar, G Barin, ... Journal of the American Chemical Society 137 (34), 11057-11068, 2015 | 57 | 2015 |
| Mechanism of O2 Activation and Methanol Production by (Di(2-pyridyl)methanesulfonate)PtIIMe(OHn)(2–n)– Complex from Theory with Validation from … WG Liu, AV Sberegaeva, RJ Nielsen, WA Goddard III, AN Vedernikov Journal of the American Chemical Society 136 (6), 2335-2341, 2014 | 56 | 2014 |
| Spiroconjugation-enhanced intermolecular charge transport CC Wu, WG Liu, WY Hung, TL Liu, YT Lin, HW Lin, KT Wong, YY Chien, ... Applied Physics Letters 87 (5), 052103, 2005 | 54 | 2005 |
| Computational linker design for highly crystalline metal–organic framework NU-1000 WG Liu, DG Truhlar Chemistry of Materials 29 (19), 8073-8081, 2017 | 50 | 2017 |
| Oligorotaxane radicals under orders Y Wang, M Frasconi, WG Liu, J Sun, Y Wu, MS Nassar, YY Botros, ... ACS central science 2 (2), 89-98, 2016 | 48 | 2016 |
| Mechanistic Study of the Oxidation of a Methyl Platinum(II) Complex with O2 in Water: PtIIMe-to-PtIVMe and PtIIMe-to-PtIVMe2 Reactivity AV Sberegaeva, WG Liu, RJ Nielsen, WA Goddard III, AN Vedernikov Journal of the American Chemical Society 136 (12), 4761-4768, 2014 | 48 | 2014 |
| Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material CC Ye, Q An, WA Goddard III, T Cheng, WG Liu, SV Zybin, XH Ju Journal of Materials Chemistry A 3 (5), 1972-1978, 2015 | 44 | 2015 |
| Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO2 and N2O4 WG Liu, S Wang, S Dasgupta, ST Thynell, WA Goddard III, S Zybin, ... Combustion and flame 160 (5), 970-981, 2013 | 43 | 2013 |
| Mechanical-bond-protected, air-stable radicals J Sun, Z Liu, WG Liu, Y Wu, Y Wang, JC Barnes, KR Hermann, ... Journal of the American Chemical Society 139 (36), 12704-12709, 2017 | 42 | 2017 |
