Browsing by Author Reimers, Jeffrey R.

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 13 of 13
Issue DateTitleAuthor(s)Citation
2015Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state modelHush, Noel; McKemmish, Laura; McKenzie, Ross H.; Reimers, Jeffrey R.; Molecular Bioscience; ChemistryBond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model, Physical Chemistry Chemical Physics, vol.17, 38, 2015,pp 24618-24640
2017Competition of van der Waals and chemical forces on gold-sulfur surfaces and nanoparticlesHush, Noel; Ford, Michael J; Marcuccio, Sebastian M.; Reimers, Jeffrey R.; Ulstrup, Jens; School of Molecular Bioscience (SMB)Competition of van der Waals and chemical forces on gold-sulfur surfaces and nanoparticles, Nature Reviews. Chemistry, vol.1, N/A, 2017,pp 1-12
2014Controlling the stereochemistry and regularity of butanethiol self-assembled monolayers on Au(111)Hush, Noel; Ouyang, Runhai; Tang, Chunguang; Ascic, Erhad; Jensen, Palle S.; Mao, Bingwei; Reimers, Jeffrey R.; Tanner, David; Ulstrup, Jens; Yan, Jiawei; Zhang, Jingdong; Molecular Bioscience; Chemistry; ChemistryControlling the stereochemistry and regularity of butanethiol self-assembled monolayers on Au(111), Journal of the American Chemical Society, vol.136, 49, 2014,pp 17087-17094
2017The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transferHush, Noel; Reimers, Jeffrey R.; School of Molecular Bioscience (SMB)The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transfer, Russian Journal of Electrochemistry, vol.53, 9, 2017,pp 1042-1053
2017Diabatic models with transferrable parameters for generalized chemical reactionsHush, Noel; McKemmish, Laura K.; McKenzie, Ross H; Reimers, Jeffrey R.; School of Molecular Bioscience (SMB)Diabatic models with transferrable parameters for generalized chemical reactions, Journal of Physics: Conference Series, vol.833, N/A, 2017,pp 1-23
2015Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopyHush, Noel; McKemmish, Laura; McKenzie, Ross H.; Reimers, Jeffrey R.; Molecular Bioscience; ChemistryElectron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy, Physical Chemistry Chemical Physics, vol.17, 38, 2015,pp 24666-24682
2016Gold surfaces and nanoparticles are protected by Au(O)-thiyl species and are destroyed when Au(I)-thiolates formHush, Noel; Ford, Michael J; Halder, Arnab; Reimers, Jeffrey R.; Ulstrup, Jens; Molecular BioscienceGold surfaces and nanoparticles are protected by Au(O)-thiyl species and are destroyed when Au(I)-thiolates form, Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol.113, 11, 2016,pp E1424-E1433
2015Intermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111)Hush, Noel; Ouyang, Runhai; Tang, Chunguang; Ascic, Erhad; Gan, Shiyu; Jensen, Palle S.; Mao, Bingwei; Niu, Li; Reimers, Jeffrey R.; Tanner, David; Ulstrup, Jens; Yan, Jiawei; Zhang, Jingdong; Molecular Bioscience; Chemistry; ChemistryIntermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111), ChemPhysChem: a European journal of chemical physics and physical chemistry, vol.16, 5, 2015,pp 928-932
2015Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown correctionsHush, Noel; McKemmish, Laura; McKenzie, Ross H.; Reimers, Jeffrey R.; Molecular Bioscience; ChemistryNon-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections, Physical Chemistry Chemical Physics, vol.17, 38, 2015,pp 24641-24665
2015A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayersChin, Yiing; Crossley, Maxwell; Goerigk, Lars; Hush, Noel; Panduwinata, Dwi; Sintic, Maxine; Sum, Anthony Tze Jing; Tang, Chunguang; Visser, Johan; Coenen, Michiel J.J.; Elemans, J. A. A. W.; Ford, Michael J; Hendriksen, Bas L.M.; Reimers, Jeffrey R.; Chemistry; Chemistry; Chemistry; Molecular Bioscience; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryA priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers, Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol.112, 45, 2015,pp E6101-E6110
2014Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein StructuresCollyer, Charles; Goerigk, Lars; Reimers, Jeffrey R.; Molecular BioscienceRecommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures, The Journal of Physical Chemistry Part B, vol.118, 50, 2014,pp 14612-14626
2017Relating transition-state spectroscopy to standard chemical spectroscopic processesHush, Noel; Reimers, Jeffrey R.; School of Molecular Bioscience (SMB)Relating transition-state spectroscopy to standard chemical spectroscopic processes, Chemical Physics Letters, vol.683, N/A, 2017,pp 467-477
2015A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticityHush, Noel; McKemmish, Laura; McKenzie, Ross H.; Reimers, Jeffrey R.; Molecular Bioscience; ChemistryA unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity, Physical Chemistry Chemical Physics, vol.17, 38, 2015,pp 24598-24617