Christine M. Aikens, Ph.D. - Publications

Affiliations: 
2005 Iowa State University, Ames, IA, United States 
Area:
Quantum Theory

79 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
2020 Matus MF, Malola S, Kinder Bonilla E, Barngrover BM, Aikens CM, Häkkinen H. A topological isomer of the Au(SR) nanocluster. Chemical Communications (Cambridge, England). PMID 32543631 DOI: 10.1039/d0cc03334k  0.36
2019 Weerawardene KLDM, Pandeya P, Zhou M, Chen Y, Jin R, Aikens CM. Luminescence and Electron Dynamics in Atomically Precise Nanoclusters with 8 Superatomic Electrons. Journal of the American Chemical Society. PMID 31679332 DOI: 10.1021/jacs.9b07626  0.56
2019 Weerawardene KLDM, Aikens CM. Theoretical Investigation of Water Oxidation Mechanism on Pure Manganese and Ca-Doped Bimetal Oxide Complexes. The Journal of Physical Chemistry. A. PMID 31241935 DOI: 10.1021/acs.jpca.9b02652  0.56
2018 Weerawardene KLDM, Häkkinen H, Aikens CM. Connections Between Theory and Experiment for Gold and Silver Nanoclusters. Annual Review of Physical Chemistry. PMID 29490202 DOI: 10.1146/annurev-physchem-052516-050932  0.56
2017 Windus TL, Baldridge KK, Schmidt MW, Aikens CM. Preface: Mark S. Gordon. The Journal of Physical Chemistry. A. 121: 2715-2718. PMID 28403616 DOI: 10.1021/acs.jpca.7b00181  0.76
2016 Karimova NV, Aikens CM. Time Dependent Density Functional Theory Study of Magnetic Circular Dichroism Spectra of Gold Clusters Au9(PH3)8(3+) and Au9(PPh3)8(3). The Journal of Physical Chemistry. A. 120: 9625-9635. PMID 27933920 DOI: 10.1021/acs.jpca.6b10063  0.56
2016 Fernando A, Haddock T, Aikens CM. Theoretical Investigation of Water Oxidation on Fully Saturated Mn2O3 and Mn2O4 Complexes. The Journal of Physical Chemistry. A. PMID 27015543 DOI: 10.1021/acs.jpca.6b02280  0.96
2016 Fernando A, Shrestha TB, Liu Y, Malalasekera AP, Yu J, McLaurin EJ, Turro C, Bossmann SH, Aikens CM. Insights from Theory and Experiment on the Photochromic spiro-Dihydropyrrolo-Pyridazine/Betaine System. The Journal of Physical Chemistry. A. PMID 26812493 DOI: 10.1021/acs.jpca.5b10020  1
2015 Fernando A, Aikens CM. Ab initio electronic structure study of a model water splitting dimer complex. Physical Chemistry Chemical Physics : Pccp. 17: 32443-32454. PMID 26593689 DOI: 10.1039/c5cp04112k  1
2015 Fernando A, Malalasekera AP, Yu J, Shrestha TB, McLaurin EJ, Bossmann SH, Aikens CM. Refined Insights in the Photochromic Spiro-Dihydroindolizine/Betaine System. The Journal of Physical Chemistry. A. PMID 26307896 DOI: 10.1021/acs.jpca.5b05262  1
2015 Weerawardene KL, Aikens CM. Strong Tunable Visible Absorption Predicted for Polysilo-acenes Using TDDFT Calculations. The Journal of Physical Chemistry Letters. 3341-3345. PMID 26266968 DOI: 10.1021/acs.jpclett.5b01446  1
2015 Lee C, Aikens CM. Water Splitting Processes on Mn4O4 and CaMn3O4 Model Cubane Systems. The Journal of Physical Chemistry. A. 119: 9325-37. PMID 26258478 DOI: 10.1021/acs.jpca.5b03170  1
2015 Karimova NV, Aikens CM. Time-Dependent Density Functional Theory Investigation of the Electronic Structure and Chiroptical Properties of Curved and Helical Silver Nanowires. The Journal of Physical Chemistry. A. 119: 8163-73. PMID 26067276 DOI: 10.1021/acs.jpca.5b03312  1
2015 Fernando A, Weerawardene KL, Karimova NV, Aikens CM. Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters. Chemical Reviews. 115: 6112-216. PMID 25898274 DOI: 10.1021/cr500506r  1
2015 Guidez EB, Aikens CM. Time-dependent density functional theory study of the luminescence properties of gold phosphine thiolate complexes. The Journal of Physical Chemistry. A. 119: 3337-47. PMID 25793466 DOI: 10.1021/jp5104033  1
2015 Neidhart SM, Barngrover BM, Aikens CM. Theoretical examination of solvent and R group dependence in gold thiolate nanoparticle synthesis. Physical Chemistry Chemical Physics : Pccp. 17: 7676-80. PMID 25690701 DOI: 10.1039/c4cp04314f  1
2015 Barngrover BM, Manges TJ, Aikens CM. Prediction of nonradical Au(0)-containing precursors in nanoparticle growth processes. The Journal of Physical Chemistry. A. 119: 889-95. PMID 25580885 DOI: 10.1021/jp509676a  1
2015 Walen H, Liu DJ, Oh J, Lim H, Evans JW, Aikens CM, Kim Y, Thiel PA. Cu2 S3 complex on Cu(111) as a candidate for mass transport enhancement Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.045426  1
2015 Fernando A, Aikens CM. Reaction pathways for water oxidation to molecular oxygen mediated by model cobalt oxide dimer and cubane catalysts Journal of Physical Chemistry C. 119: 11072-11085. DOI: 10.1021/jp511805x  1
2015 Fernando A, Aikens CM. Ligand Exchange Mechanism on Thiolate Monolayer Protected Au25(SR)18 Nanoclusters Journal of Physical Chemistry C. 119: 20179-20187. DOI: 10.1021/acs.jpcc.5b06833  1
2015 Bae GT, Aikens CM. Time-Dependent Density Functional Theory Studies of Optical Properties of Au Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra Journal of Physical Chemistry C. 119: 23127-23137. DOI: 10.1021/acs.jpcc.5b05978  1
2015 Luo H, Tuinenga C, Guidez EB, Lewis C, Shipman J, Roy S, Aikens CM, Chikan V. Synthesis and characterization of gallium-doped CdSe quantum dots Journal of Physical Chemistry C. 119: 10749-10757. DOI: 10.1021/acs.jpcc.5b01963  1
2015 Peng B, Lingerfelt DB, Ding F, Aikens CM, Li X. Real-time TDDFT studies of exciton decay and transfer in silver nanowire arrays Journal of Physical Chemistry C. 119: 6421-6427. DOI: 10.1021/acs.jpcc.5b00263  1
2014 Kumara C, Aikens CM, Dass A. X-ray Crystal Structure and Theoretical Analysis of Au25-xAgx(SCH2CH2Ph)18(-) Alloy. The Journal of Physical Chemistry Letters. 5: 461-6. PMID 26276593 DOI: 10.1021/jz402441d  1
2014 Nimmala PR, Knoppe S, Jupally VR, Delcamp JH, Aikens CM, Dass A. Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy, electrochemistry, and theoretical analysis. The Journal of Physical Chemistry. B. 118: 14157-67. PMID 25315687 DOI: 10.1021/jp506508x  1
2014 Guidez EB, Aikens CM. Quantum mechanical origin of the plasmon: from molecular systems to nanoparticles. Nanoscale. 6: 11512-27. PMID 25163494 DOI: 10.1039/c4nr02225d  1
2014 Ding F, Guidez EB, Aikens CM, Li X. Quantum coherent plasmon in silver nanowires: a real-time TDDFT study. The Journal of Chemical Physics. 140: 244705. PMID 24985666 DOI: 10.1063/1.4884388  1
2014 Guidez EB, Aikens CM. Plasmon resonance analysis with configuration interaction. Physical Chemistry Chemical Physics : Pccp. 16: 15501-9. PMID 24953630 DOI: 10.1039/c4cp01365d  1
2014 Swasey SM, Karimova N, Aikens CM, Schultz DE, Simon AJ, Gwinn EG. Chiral electronic transitions in fluorescent silver clusters stabilized by DNA. Acs Nano. 8: 6883-92. PMID 24897004 DOI: 10.1021/nn5016067  1
2014 Lee C, Aikens CM. Theoretical investigation of water oxidation processes on small Mn(x)Ti(2-x)O4 (x = 0-2) complexes. The Journal of Physical Chemistry. A. 118: 8204-21. PMID 24673718 DOI: 10.1021/jp501002x  1
2014 Lee C, Aikens CM. Water adsorption and dissociation processes on small Mn-doped TiO2 complexes. The Journal of Physical Chemistry. A. 118: 598-605. PMID 24392800 DOI: 10.1021/jp410049j  1
2013 Bae GT, Aikens CM. Improved ReaxFF force field parameters for Au-S-C-H systems. The Journal of Physical Chemistry. A. 117: 10438-46. PMID 24041237 DOI: 10.1021/jp405992m  1
2013 Barngrover BM, Aikens CM. Oxidation of gold clusters by thiols. The Journal of Physical Chemistry. A. 117: 5377-84. PMID 23738918 DOI: 10.1021/jp403633a  1
2013 Pandey LB, Aikens CM. Theoretical investigation of surface reactions of lactic acid on MgO clusters. The Journal of Physical Chemistry. A. 117: 765-70. PMID 23320848 DOI: 10.1021/jp309801b  1
2013 Aikens CM, Madison LR, Schatz GC. The effect of field gradient on SERS Nature Photonics. 7: 508-510. DOI: 10.1038/nphoton.2013.153  1
2013 Guidez EB, Aikens CM. Origin and TDDFT benchmarking of the plasmon resonance in acenes Journal of Physical Chemistry C. 117: 21466-21475. DOI: 10.1021/jp4059033  1
2013 Guidez EB, Aikens CM. Diameter dependence of the excitation spectra of silver and gold nanorods Journal of Physical Chemistry C. 117: 12325-12336. DOI: 10.1021/jp4023103  1
2013 Lee C, Aikens CM. Effects of Mn doping on (TiO2)n (n=2-5) complexes Computational and Theoretical Chemistry. 1013: 32-45. DOI: 10.1016/j.comptc.2013.03.001  1
2013 Barman S, Patil S, Desper J, Aikens CM, Levy CJ. Helical oxidovanadium(IV) salen-type complexes: Synthesis, characterisation and catalytic behaviour European Journal of Inorganic Chemistry. 5708-5717. DOI: 10.1002/ejic.201300635  1
2012 Bae GT, Aikens CM. TDDFT and CIS studies of optical properties of dimers of silver tetrahedra. The Journal of Physical Chemistry. A. 116: 8260-9. PMID 22838848 DOI: 10.1021/jp305330e  1
2012 Barngrover BM, Aikens CM. The golden pathway to thiolate-stabilized nanoparticles: following the formation of gold(I) thiolate from gold(III) chloride. Journal of the American Chemical Society. 134: 12590-5. PMID 22827488 DOI: 10.1021/ja303050s  1
2012 Hull JM, Provorse MR, Aikens CM. Formyloxyl radical-gold nanoparticle binding: a theoretical study. The Journal of Physical Chemistry. A. 116: 5445-52. PMID 22616955 DOI: 10.1021/jp212284w  1
2012 Guidez EB, Aikens CM. Theoretical analysis of the optical excitation spectra of silver and gold nanowires. Nanoscale. 4: 4190-8. PMID 22495627 DOI: 10.1039/c2nr30253e  1
2012 Guidez EB, Aikens CM. Development of a charge-perturbed particle-in-a-sphere model for nanoparticle electronic structure. Physical Chemistry Chemical Physics : Pccp. 14: 4287-95. PMID 22333960 DOI: 10.1039/c2cp23889f  1
2012 Pandey LB, Aikens CM. Theoretical investigation of the electrochemical mechanism of water splitting on a titanium oxide cluster model. The Journal of Physical Chemistry. A. 116: 526-35. PMID 22148637 DOI: 10.1021/jp207128a  1
2012 Magrakvelidze M, Aikens CM, Thumm U. Dissociation dynamics of diatomic molecules in intense laser fields: A scheme for the selection of relevant adiabatic potential curves Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/PhysRevA.86.023402  1
2012 Aikens CM. Modelling small gold and silver nanoparticles with electronic structure methods Molecular Simulation. 38: 607-614. DOI: 10.1080/08927022.2012.671522  1
2012 Guidez EB, Mäkinen V, Häkkinen H, Aikens CM. Effects of silver doping on the geometric and electronic structure and optical absorption spectra of the Au 25- nAg n(SH) 18 - (n = 1, 2, 4, 6, 8, 10, 12) bimetallic nanoclusters Journal of Physical Chemistry C. 116: 20617-20624. DOI: 10.1021/jp306885u  1
2012 Bae GT, Aikens CM. Time-dependent density functional theory studies of optical properties of Ag nanoparticles: Octahedra, truncated octahedra, and icosahedra Journal of Physical Chemistry C. 116: 10356-10367. DOI: 10.1021/jp300789x  1
2012 Provorse MR, Aikens CM. Binding of carboxylates to gold nanoparticles: A theoretical study of the adsorption of formate on Au 20 Computational and Theoretical Chemistry. 987: 16-21. DOI: 10.1016/j.comptc.2011.11.027  1
2011 Aikens CM. Electronic Structure of Ligand-Passivated Gold and Silver Nanoclusters. The Journal of Physical Chemistry Letters. 2: 99-104. PMID 26295527 DOI: 10.1021/jz101499g  1
2011 Barngrover BM, Aikens CM. Incremental binding energies of gold(I) and silver(I) thiolate clusters. The Journal of Physical Chemistry. A. 115: 11818-23. PMID 21942461 DOI: 10.1021/jp2061893  1
2011 Ivanov SA, Arachchige I, Aikens CM. Density functional analysis of geometries and electronic structures of gold-phosphine clusters. The case of Au4(PR3)42+ and A(u4μ2-I)2(PR3)4. The Journal of Physical Chemistry. A. 115: 8017-31. PMID 21678946 DOI: 10.1021/jp200346c  1
2011 Bandyopadhyay I, Aikens CM. Structure and stability of (TiO2)n, (SiO2)n, and mixed Ti(m)Si(n-m)O(2n) [n = 2-5, m = 1 to (n - 1)] clusters. The Journal of Physical Chemistry. A. 115: 868-79. PMID 21204533 DOI: 10.1021/jp109412u  1
2011 Barngrover BM, Aikens CM. Electron and hydride addition to gold(I) thiolate oligomers: Implications for gold-thiolate nanoparticle growth mechanisms Journal of Physical Chemistry Letters. 2: 990-994. DOI: 10.1021/jz200310p  1
2011 Guidez EB, Hadley A, Aikens CM. Initial growth mechanisms of Gold-phosphine clusters Journal of Physical Chemistry C. 115: 6305-6316. DOI: 10.1021/jp112388q  1
2011 Simeon T, Aikens CM, Tejerina B, Schatz GC. Northwestern University Initiative for Teaching NanoSciences (NUITNS): An approach for teaching computational chemistry to engineering undergraduate students Journal of Chemical Education. 88: 1079-1084. DOI: 10.1021/ed101015a  1
2010 Brewer KE, Aikens CM. TDDFT investigation of surface-enhanced Raman scattering of HCN and CN(-) on Ag(20). The Journal of Physical Chemistry. A. 114: 8858-63. PMID 20560591 DOI: 10.1021/jp1025174  1
2010 Lopez-Acevedo O, Tsunoyama H, Tsukuda T, Häkkinen H, Aikens CM. Chirality and electronic structure of the thiolate-protected Au38 nanocluster. Journal of the American Chemical Society. 132: 8210-8. PMID 20499877 DOI: 10.1021/ja102934q  1
2010 Provorse MR, Aikens CM. Origin of intense chiroptical effects in undecagold subnanometer particles. Journal of the American Chemical Society. 132: 1302-10. PMID 20050686 DOI: 10.1021/ja906884m  1
2010 Aikens CM. Geometric and electronic structure of Au25(SPhX) 18 - (X = H, F, Cl, Br, CH3, and OCH 3) Journal of Physical Chemistry Letters. 1: 2594-2599. DOI: 10.1021/jz1009828  1
2010 Hadley A, Aikens CM. Thiolate ligand exchange mechanisms of Au1 and subnanometer gold particle Au11 Journal of Physical Chemistry C. 114: 18134-18138. DOI: 10.1021/jp911054e  1
2009 Aikens CM. Effects of core distances, solvent, ligand, and level of theory on the TDDFT optical absorption spectrum of the thiolate-protected Au(25) nanoparticle. The Journal of Physical Chemistry. A. 113: 10811-7. PMID 19746959 DOI: 10.1021/jp9051853  1
2009 Bakr OM, Amendola V, Aikens CM, Wenseleers W, Li R, Dal Negro L, Schatz GC, Stellacci F. Silver nanoparticles with broad multiband linear optical absorption. Angewandte Chemie (International Ed. in English). 48: 5921-6. PMID 19582740 DOI: 10.1002/anie.200900298  1
2009 Mayer A, González AL, Aikens CM, Schatz GC. A charge-dipole interaction model for the frequency-dependent polarizability of silver clusters. Nanotechnology. 20: 195204. PMID 19420635 DOI: 10.1088/0957-4484/20/19/195204  1
2009 Johnson HE, Aikens CM. Electronic structure and TDDFT optical absorption spectra of silver nanorods. The Journal of Physical Chemistry. A. 113: 4445-50. PMID 19296635 DOI: 10.1021/jp811075u  1
2009 Zhu M, Aikens CM, Hendrich MP, Gupta R, Qian H, Schatz GC, Jin R. Reversible switching of magnetism in thiolate-protected Au25 superatoms. Journal of the American Chemical Society. 131: 2490-2. PMID 19178295 DOI: 10.1021/ja809157f  1
2008 Jensen L, Aikens CM, Schatz GC. Electronic structure methods for studying surface-enhanced Raman scattering. Chemical Society Reviews. 37: 1061-73. PMID 18443690 DOI: 10.1039/b706023h  1
2008 Zhu M, Aikens CM, Hollander FJ, Schatz GC, Jin R. Correlating the crystal structure of a thiol-protected Au25 cluster and optical properties. Journal of the American Chemical Society. 130: 5883-5. PMID 18407639 DOI: 10.1021/ja801173r  1
2008 Aikens CM. Origin of discrete optical absorption spectra of M 25(SH) 18 - nanoparticles (M = Au, Ag) Journal of Physical Chemistry C. 112: 19797-19800. DOI: 10.1021/jp8090914  1
2008 Aikens CM, Li S, Schatz GC. From discrete electronic states to plasmons: TDDFT optical absorption properties of Agn (n = 10, 20, 35, 56, 84, 120) tetrahedral clusters Journal of Physical Chemistry C. 112: 11272-11279. DOI: 10.1021/jp802707r  1
2008 Aikens CM, Schatz GC. Time-dependent density functional theory examination of the effects of ligand adsorption on metal nanoparticles Acs Symposium Series. 996: 108-121. DOI: 10.1021/bk-2008-0996.ch009  1
2006 Aikens CM, Schatz GC. TDDFT studies of absorption and SERS spectra of pyridine interacting with Au20. The Journal of Physical Chemistry. A. 110: 13317-24. PMID 17149852 DOI: 10.1021/jp065206m  1
2006 Aikens CM, Gordon MS. Incremental solvation of nonionized and zwitterionic glycine. Journal of the American Chemical Society. 128: 12835-50. PMID 17002379 DOI: 10.1021/ja062842p  1
2006 Aikens CM, Fletcher GD, Schmidt MW, Gordon MS. Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface. The Journal of Chemical Physics. 124: 14107. PMID 16409024 DOI: 10.1063/1.2140688  1
2005 Aikens CM, Gordon MS. Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules. The Journal of Physical Chemistry. A. 109: 11885-901. PMID 16366640 DOI: 10.1021/jp058191l  1
2004 Aikens CM, Gordon MS. Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface Journal of Physical Chemistry A. 108: 3103-3110. DOI: 10.1021/jp031142t  1
2003 Aikens CM, Gordon MS. Electronic structure and magnetic properties of Y2Ti(μ-X)2TiY2 (X, Y=H, F, Cl, Br) isomers Journal of Physical Chemistry A. 107: 104-114. DOI: 10.1021/jp021537x  1
2003 Aikens CM, Webb SP, Bell RL, Fletcher GD, Schmidt MW, Gordon MS. A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions Theoretical Chemistry Accounts. 110: 233-253. DOI: 10.1007/s00214-003-0453-3  1
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