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Jeffrey Reimers - Publications

Affiliations: 
Chemsitry Australian National University, Acton, Australian Capital Territory, Australia 
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19 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2025 Li T, Datson Z, Birvé AP, Ciampi S, Fallon T, Kosov DS, Reimers JR, Darwish N. Toward Piezoresistive Devices That Exploit Bullvalene's Structural Versatility. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 39976383 DOI: 10.1021/acs.langmuir.4c04973  0.305
2021 Reimers JR, Yang J, Darwish N, Kosov DS. Silicon - single molecule - silicon circuits. Chemical Science. 12: 15870-15881. PMID 35024111 DOI: 10.1039/d1sc04943g  0.309
2021 Li M, Reimers JR, Ford MJ, Kobayashi R, Amos RD. Accurate prediction of the properties of materials using the CAM-B3LYP density functional. Journal of Computational Chemistry. PMID 34013573 DOI: 10.1002/jcc.26558  0.304
2019 Yang L, Grofe A, Reimers J, Gao J. Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: The singdoublet and tripdoublet states of the ethylene cation Chemical Physics Letters. 736: 136803. DOI: 10.1016/J.Cplett.2019.136803  0.335
2018 Canfield PJ, Blake IM, Cai ZL, Luck IJ, Krausz E, Kobayashi R, Reimers JR, Crossley MJ. A new fundamental type of conformational isomerism. Nature Chemistry. 10: 615-624. PMID 29784991 DOI: 10.1038/s41557-018-0043-6  0.301
2016 Reimers JR, Ford MJ, Halder A, Ulstrup J, Hush NS. Gold surfaces and nanoparticles are protected by Au(0)-thiyl species and are destroyed when Au(I)-thiolates form. Proceedings of the National Academy of Sciences of the United States of America. PMID 26929334 DOI: 10.1073/Pnas.1600472113  0.524
2015 Reimers JR, Panduwinata D, Visser J, Chin Y, Tang C, Goerigk L, Ford MJ, Sintic M, Sum TJ, Coenen MJ, Hendriksen BL, Elemans JA, Hush NS, Crossley MJ. A 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. PMID 26512115 DOI: 10.1073/Pnas.1516984112  0.556
2014 Goerigk L, Collyer CA, Reimers JR. Recommending 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. B. 118: 14612-26. PMID 25410613 DOI: 10.1021/Jp510148H  0.552
2013 Goerigk L, Reimers JR. Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries. Journal of Chemical Theory and Computation. 9: 3240-51. PMID 26583999 DOI: 10.1021/Ct400321M  0.561
2010 Reimers JR, Wang Y, Cankurtaran BO, Ford MJ. Chemical analysis of the superatom model for sulfur-stabilized gold nanoparticles. Journal of the American Chemical Society. 132: 8378-84. PMID 20518461 DOI: 10.1021/Ja101083V  0.303
2007 Yin S, Dahlbom MG, Canfield PJ, Hush NS, Kobayashi R, Reimers JR. Assignment of the Qy absorption spectrum of photosystem-I from Thermosynechococcus elongatus based on CAM-B3LYP calculations at the PW91-optimized protein structure. The Journal of Physical Chemistry. B. 111: 9923-30. PMID 17672486 DOI: 10.1021/Jp070030P  0.314
2007 Cai ZL, Lopez P, Reimers JR, Cui Q, Elstner M. Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules. The Journal of Physical Chemistry. A. 111: 5743-50. PMID 17555305 DOI: 10.1021/Jp071701M  0.32
2007 Reimers JR, Solomon GC, Gagliardi A, Bili? A, Hush NS, Frauenheim T, Di Carlo A, Pecchia A. The Green's function density functional tight-binding (gDFTB) method for molecular electronic conduction. The Journal of Physical Chemistry. A. 111: 5692-702. PMID 17530826 DOI: 10.1021/Jp070598Y  0.304
2006 Canfield P, Dahlbom MG, Hush NS, Reimers JR. Density-functional geometry optimization of the 150,000-atom photosystem-I trimer. The Journal of Chemical Physics. 124: 024301. PMID 16422577 DOI: 10.1063/1.2148956  0.317
2005 Bili? A, Reimers JR, Hush NS. The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: implications for density-functional calculations of molecular-electronic conduction. The Journal of Chemical Physics. 122: 094708. PMID 15836163 DOI: 10.1063/1.1850455  0.354
2004 Solomon GC, Reimers JR, Hush NS. Single molecule conductivity: the role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches. The Journal of Chemical Physics. 121: 6615-27. PMID 15473716 DOI: 10.1063/1.1791011  0.319
2003 Reimers JR, Cai ZL, Bili? A, Hush NS. The appropriateness of density-functional theory for the calculation of molecular electronics properties. Annals of the New York Academy of Sciences. 1006: 235-51. PMID 14976022 DOI: 10.1196/Annals.1292.017  0.33
2001 Reimers J, Hughes J, Hutter M. Properties of M197, M160, M202, L131, and L166 mutants from QM/MM optimized structures of Rhodobacter Sphaeroides Science Access. 3. DOI: 10.1071/Sa0403209  0.304
1982 Coker D, Reimers J, Watts R. The Infrared Absorption Spectrum of Water Australian Journal of Physics. 35: 623. DOI: 10.1071/Ph820623  0.354
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