Browsing by Author Reimers, JR

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Issue DateTitleAuthor(s)
14-Feb-2014An analytical data inversion method for magnetic circular dichroism spectra dominated by the "b-term"Reimers, JR; Krausz, E
14-Oct-2013Assignment of the Q-Bands of the Chlorophylls: Coherence Loss via Q x-Q y MixingReimers, JR; Cai, ZL; Kobayashi, R; Rätsep, M; Freiberg, A; Krausz, E
20-Jan-2011Atomic-resolution kinked structure of an alkylporphyrin on highly ordered pyrolytic graphiteHush, NS; Crossley, MJ; Reimers, JR
2-Jul-2015Bond 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
28-Sep-2011Chain-branching control of the atomic structure of alkanethiol-based gold-sulfur interfacesHush, NS; Reimers, JR; Ulstrup, J
19-Jul-2012Challenges for the accurate simulation of anisotropic charge mobilities through organic molecular crystals: The β phase of mer-tris(8- hydroxyquinolinato)aluminum(III) (Alq3) crystalReimers, JR
24-Jan-2008Control of the orbital derealization and implications for molecular rectification in the radical anions of porphyrins with coplanar 90° and 180° β,β′-fused extensionsReimers, JR; Fukuzumi, S; Crossley, MJ
1-Feb-2008Control of the site and potential of reduction and oxidation processes in π-expanded quinoxalinoporphyrinsMcDonald, JA; Cai, ZL; Kadish, KM; Crossley, MJ; Reimers, JR
1-Sep-2017The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transferReimers, JR; Hush, NS
9-Jul-2013Efficient methods for the quantum chemical treatment of protein structures: The effects of London-dispersion and basis-set incompleteness on peptide and water-cluster geometriesGoerigk, L; Reimers, JR
3-Jul-2015Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopyMcKemmish, LK; McKenzie, RH; Hush, NS; Reimers, JR
27-Jun-2016En ny historie om guld og svovlReimers, JR; Chi, Q; Ford, MJ; Halder, A; Hush, NS; Ulstrup, J; Zhang, J
-Erratum: Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticlesReimers, JR; Ford, MJ; Marcuccio, SM; Ulstrup, J; Hush, NS
14-Feb-2014Formation of water-chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperatureReimers, JR; Cai, ZL; Kobayashi, R; Rätsep, M; Freiberg, A; Krausz, E
1-Jan-2015Free energies for the coordination of ligands to the magnesium of chlorophyll-a in solventsKobayashi, R; Reimers, JR
5-Jun-2012Frequency-based quantum computers from a Chemist's perspectiveMcKemmish, LK; Kedziora, DJ; White, GR; Hush, NS; Reimers, JR
15-Mar-2016Gold surfaces and nanoparticles are protected by Au(0)-thiyl species and are destroyed when Au(I)-thiolates formReimers, JR; Ford, MJ; Halder, A; Ulstrup, J; Hush, NS
9-Jan-2018How Equilibrium Gets Mimicked during Kinetic and Thermodynamic Control in Porphyrin and Phthalocyanine Self-Assembled MonolayersReimers, JR
1-Dec-2011Interference-induced electron- and hole-conduction asymmetryHush, NS; Reimers, JR
7-Apr-2015Intermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111)Ouyang, R; Yan, J; Jensen, PS; Ascic, E; Gan, S; Tanner, D; Mao, B; Niu, L; Zhang, J; Tang, C; Hush, NS; Reimers, JR; Ulstrup, J