Browsing by Author Reimers, JR

Showing results 1 to 20 of 64  next >
Issue DateTitleAuthor(s)
Jan-2018How Equilibrium Gets Mimicked During Kinetic and Thermodynamic Control in Porphyrin and Phthalocyanine Self-Assembled Monolayers.Reimers, JR
Dec-2017Solving the scalability issue in quantum-based refinement: Q|R#1.Zheng, M; Moriarty, NW; Xu, Y; Reimers, JR; Afonine, PV; Waller, MP
19-Oct-2017Dipole Order in Halide Perovskites: Polarization and Rashba Band SplittingsHu, S; Gao, H; Qi, Y; Tao, Y; Li, Y; Reimers, JR; Bokdam, M; Franchini, C; Di Sante, D; Stroppa, A; Ren, W
1-Sep-2017The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transferReimers, JR; Hush, NS
1-Sep-2017Relating transition-state spectroscopy to standard chemical spectroscopic processesReimers, JR; Hush, NS
22-Mar-2017Erratum: Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticlesReimers, JR; Ford, MJ; Marcuccio, SM; Ulstrup, J; Hush, NS
1-Feb-2017Sulfur ligand mediated electrochemistry of gold surfaces and nanoparticles: What, how, and whyChi, Q; Ford, MJ; Halder, A; Hush, NS; Reimers, JR; Ulstrup, J
11-Jan-2017Competition of van der Waals and chemical forces on gold-sulfur surfaces and nanoparticlesReimers, JR; Ford, MJ; Marcuccio, SM; Ulstrup, J; Hush, NS
1-Jan-2017Q|R: quantum-based refinementZheng, M; Reimers, JR; Waller, MP; Afonine, PV
Oct-2016Synthetically tuneable biomimetic artificial photosynthetic reaction centres that closely resemble the natural system in purple bacteria.Lee, S-H; Blake, IM; Larsen, AG; McDonald, JA; Ohkubo, K; Fukuzumi, S; Reimers, JR; Crossley, MJ
Sep-2016Challenges facing an understanding of the nature of low-energy excited states in photosynthesis.Reimers, JR; Biczysko, M; Bruce, D; Coker, DF; Frankcombe, TJ; Hashimoto, H; Hauer, J; Jankowiak, R; Kramer, T; Linnanto, J; Mamedov, F; Müh, F; Rätsep, M; Renger, T; Styring, S; Wan, J; Wang, Z; Wang-Otomo, Z-Y; Weng, Y-X; Yang, C; Zhang, J-P; Freiberg, A; Krausz, E
27-Jun-2016En ny historie om guld og svovlReimers, JR; Chi, Q; Ford, MJ; Halder, A; Hush, NS; Ulstrup, J; Zhang, J
2-May-2016Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphismReimers, JR; Ford, MJ; Goerigk, L
Mar-2016Gold surfaces and nanoparticles are protected by Au(0)-thiyl species and are destroyed when Au(I)-thiolates form.Reimers, JR; Ford, MJ; Halder, A; Ulstrup, J; Hush, NS
28-Jan-2016From chaos to order: Chain-length dependence of the free energy of formation of meso-tetraalkylporphyrin self-assembled monolayer polymorphsReimers, JR; Panduwinata, D; Visser, J; Chin, Y; Tang, C; Goerigk, L; Ford, MJ; Baker, M; Sum, TJ; Coenen, MJJ; Hendriksen, BLM; Elemans, JAAW; Hush, NS; Crossley, MJ
Oct-2015Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.Reimers, JR; McKemmish, LK; McKenzie, RH; Hush, NS
Oct-2015Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy.McKemmish, LK; McKenzie, RH; Hush, NS; Reimers, JR
Oct-2015A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity.Reimers, JR; McKemmish, LK; McKenzie, RH; Hush, NS
Oct-2015Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.Reimers, JR; McKemmish, LK; McKenzie, RH; Hush, NS
15-Sep-2015A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayersReimers, JR; Panduwinata, D; Visser, J; Chin, Y; Tang, C; Goerigk, L; Ford, MJ; Sintic, M; Sum, TJ; Coenen, MJJ; Hendriksen, BLM; Elemans, JAAW; Hush, NS; Crossley, MJ