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Issue DateTitleAuthor(s)
2017-12-01Solving the scalability issue in quantum-based refinement: QZheng, M; Moriarty, NW; Xu, Y; Reimers, JR; Afonine, PV; Waller, MP
2015-07-03A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticityReimers, JR; McKemmish, LK; McKenzie, RH; Hush, NS
2012-07-07Hydrogen bonding and reactivity of water to azines in their S <inf>1</inf> (n,π*) electronic excited states in the gas phase and in solutionReimers, JR; Cai, ZL
2011-10-25Ultrabright Eu-doped plasmonic Ag@SiO <inf>2</inf> nanostructures: Time-gated bioprobes with single particle sensitivity and negligible backgroundDeng, W; Jin, D; Drozdowicz-Tomsia, K; Yuan, J; Wu, J; Goldys, EM
2015-07-03Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopyMcKemmish, LK; McKenzie, RH; Hush, NS; Reimers, JR
2014-12-10Controlling the stereochemistry and regularity of butanethiol self-assembled monolayers on Au(111)Yan, J; Ouyang, R; Jensen, PS; Ascic, E; Tanner, D; Mao, B; Zhang, J; Tang, C; Hush, NS; Ulstrup, J; Reimers, JR
2019-03-21Bioferroelectric Properties of Glycine CrystalsHu, P; Hu, S; Huang, Y; Reimers, JR; Rappe, AM; Li, Y; Stroppa, A; Ren, W
2015-07-02Bond angle variations in XH<inf>3</inf> [X = N, P, As, Sb, Bi]: The critical role of Rydberg orbitals exposed using a diabatic state modelReimers, JR; McKemmish, LK; McKenzie, RH; Hush, NS
2018-01-02Reversible and Sensitive Hg<sup>2+</sup> Detection by a Cell-Permeable Ytterbium ComplexBao, G; Zha, S; Liu, Z; Fung, YH; Chan, CF; Li, H; Chu, PH; Jin, D; Tanner, PA; Wong, KL
2013-12-20A multiscale simulation technique for molecular electronics: Design of a directed self-assembled molecular n-bit shift register memory deviceLambropoulos, NA; Reimers, JR; Crossley, MJ; Hush, NS; Silverbrook, K
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