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The Aikens Research Laboratory

Aikens Research Group
Kansas State University
Department of Chemistry
213 CBC Building
1212 Mid-Campus Drive North
Manhattan, KS 66506
Office: CBC 428


Phone Numbers
Office: 785-532-0954
Lab: 785-532-3189
Fax: 785-532-6666
Email: cmaikens@ksu.edu

Publications

2017

89. Relativistic DFT Investigation of Electronic Structure Effects Arising from Doping the Au25 Nanocluster with Transition Metals.  F. Alkan, A. Muñoz-Castro, C. M. Aikens, Nanoscale, 2017, 9, 15825-15834. http://pubs.rsc.org/en/content/articlelanding/2017/nr/c7nr05214f

88. Optical Properties of Small Gold Clusters Au8L82+ (L = PH3, PPh3): Magnetic Circular Dichroism Spectra.  N. V. Karimova, C. M. Aikens, J. Phys. Chem. C, 2017, 121, 19478-19489. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b05630

87. Molecular Vibration Induced Plasmon Decay.  G. Donati, D. B. Lingerfelt, C. M. Aikens, X. Li, J. Phys. Chem. C, 2017, 121, 15368-15374. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b04451

86. Photoluminescence Origin of Au38(SR)24 and Au22(SR)18 Nanoparticles: A Theoretical Perspective.  K. L. D. M. Weerawardene, E. B. Guidez, C. M. Aikens, J. Phys. Chem. C, 2017, 121, 15416-15423. http://pubs.acs.org/doi/10.1021/acs.jpcc.7b01958

85. Density Functional Theory Investigation of the Interactions of Silver Nanoclusters with Guanine.  B. B. Dale, R. D. Senanayake, C. M. Aikens, APL Materials, 2017, 5, 053102.  (Special issue on Few-Atom Metal Nanoclusters and their Biological Applications)  http://aip.scitation.org/doi/abs/10.1063/1.4977795

2016

84. Time Dependent Density Functional Theory Study of Magnetic Circular Dichroism Spectra of Gold Clusters Au9(PH3)83+ and Au9(PPh3)83+.  N. V. Karimova, C. M. Aikens, J. Phys. Chem. A, 2016, 120, 9625-9635. (Special Issue in honor of Mark S. Gordon).  http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b10063

83. Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]-1 Thiolate-Protected Gold Nanocluster.  R. Senanayake, A. V. Akimov, C. M. Aikens, J. Phys. Chem. C, 2017, 121, 10653-10662. (Special Issue for ISSPIC XVIII: International Symposium on Small Particles and Inorganic Clusters 2016). http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b09731

82. Gold-Doped Silver Nanocluster [Au3Ag38(SCH2Ph)24X5]2- (X= Cl or Br).  Z. Wang, R. Senanayake, C. M. Aikens, W. Chen, C. Tung, D. Sun, Nanoscale, 2016, 8, 18905-18911.  Chosen for “2016 Nanoscale HOT Article Collection” based on referee reviews.  http://pubs.rsc.org/en/content/articlelanding/2016/nr/c6nr06615a#!divAbstract

81. Theoretical Investigation of Water Oxidation Catalysis by a Model Manganese Cubane Complex.  A. Fernando, C. M. Aikens, J. Phys. Chem. C, 2016, 120, 21148-21161.  http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b03029

80. Theoretical Insights into the Origin of Photoluminescence of Au25(SR)18- Nanoparticles.  K. L. D. M. Weerawardene, C. M. Aikens, J. Am. Chem. Soc., 2016, 138, 11202-11210.  http://pubs.acs.org/doi/abs/10.1021/jacs.6b05293

79. Deciphering the Ligand Exchange Process on Thiolate Monolayer Protected Au38(SR)24 Nanoclusters.  A. Fernando, C. M. Aikens, J. Phys. Chem. C, 2016, 120, 14948-14961. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b04516

78. Theoretical Investigations of Water Oxidation on Fully Saturated Mn2O3 and Mn2O4 Complexes.  A. Fernando, T. Haddock, C. M. Aikens, J. Phys. Chem. A, 2016, 120, 2480-2492. http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b02280

77. Effect of Aliphatic versus Aromatic Ligands on the Structure and Optical Absorption of Au20(SR)16. K. L. D. M. Weerawardene, C. M. Aikens, J. Phys. Chem. C, 2016, 120, 8354-8363. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b01011

76. Insights from Theory and Experiment on the Photochromic spiro-Dihydropyrrolo-Pyridazine/Betaine System.  A. Fernando, T. B. Shrestha, Y. Liu, A. P. Malalasekera, J. Yu, E. J. McLaurin, C. Turro, S. H. Bossmann, C. M. Aikens, J. Phys. Chem. A, 2016, 120, 875-883.  http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b10020

2015

75. Ab Initio Electronic Structure Study of a Model Water Splitting Dimer Complex.  A. Fernando, C. M. Aikens, Phys. Chem. Chem. Phys., 2015, 17, 32443-32454. http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04112K#!divAbstract

74. Time-Dependent Density Functional Theory Studies of Optical Properties of Au Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra.  G.-T. Bae, C. M. Aikens, J. Phys. Chem. C, 2015, 119, 23127-23137. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b05978

73. Refined Insights in the Photochromic Spiro-Dihydroindolizine/Betaine System.  A. Fernando, A. P. Malalasekera, J. Yu, T. B. Shrestha, E. J. McLaurin, S. H. Bossmann, C. M. Aikens, J. Phys. Chem. A, 2015, 119, 9621-9629. http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b05262

72. Strong Tunable Visible Absorption Predicted for Polysilo-acenes using TDDFT Calculations.  K. L. D. M. Weerawardene, C. M. Aikens, J. Phys. Chem. Lett., 2015, 6, 3341-3345. http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b01446

71. Ligand Exchange Mechanism on Thiolate Monolayer Protected Au25(SR)18 Nanoclusters.  A. Fernando, C. M. Aikens, J. Phys. Chem. C, 2015, 119, 20179-20187. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b06833

70. Water Splitting Processes on Mn4O4 and CaMn3O4 Model Cubane Systems.  C. Lee, C. M. Aikens, J. Phys. Chem. A, 2015, 119, 9325-9337. http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03170

69. Optical Properties and Chirality. C. M. Aikens  In Protected Metal Clusters: From Fundamentals to Applications, Vol. 9 Frontiers of Nanoscience, Elsevier, 2015, pp. 223-261. http://www.sciencedirect.com/science/article/pii/B9780081000861000099

68. TDDFT Investigation of the Electronic Structure and Chiroptical Properties of Planar and Helical Silver Nanowires. N. V. Karimova, C. M. Aikens, J. Phys. Chem. A, 2015, 119, 8163-8173.  http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03312

67. Synthesis and Characterization of Gallium-Doped CdSe Quantum Dots.  H. Luo, C. Tuinenga, E. B. Guidez, C. Lewis, J. Shipman, S. Roy, C. M. Aikens, V. Chikan, J. Phys. Chem. C, 2015, 119, 10749-10757.  http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b01963

66. Reaction Pathways for Water Oxidation to Molecular Oxygen Mediated by Model Cobalt Oxide Dimer and Cubane Catalysts.  A. Fernando, C. M. Aikens, J. Phys. Chem. C, 2015, 119, 11072-11085. (Invited Article for special issue on Current Trends in Clusters and Nanoparticles Conference)   http://pubs.acs.org/doi/abs/10.1021/jp511805x Erratum: http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b01606

65. Time-Dependent Density Functional Theory Study of the Luminescence Properties of Gold Phosphine Thiolate Complexes.  E. B. Guidez, C. M. Aikens, J. Phys. Chem. A, 2015, 119, 3337-3347.  http://pubs.acs.org/doi/abs/10.1021/jp5104033

64. Real-time TDDFT Studies of Exciton Transfer and Decay in Silver Nanowire Arrays.  B. Peng, D. Lingerfelt, F. Ding, C. M. Aikens, X. Li, J. Phys. Chem. C, 2015, 119, 6421-6427.  http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b00263

63. Theoretical Examination of Solvent and R Group Dependence in Gold Thiolate Nanoparticle Synthesis.  S. M. Neidhart, B. M. Barngrover, C. M. Aikens, Phys. Chem. Chem. Phys., 2015, 17, 7676-7680.  (Invited Article for special issue on Size Selected Clusters and Particles: From Physical Chemistry to Catalysis)  http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C4CP04314F#!divAbstract

62. Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Clusters and Nanoparticles.  A. Fernando, K. L. D. Weerawardene, N. Karimova, C. M. Aikens, Chem. Rev., 2015, 115, 6112-6216. (Invited Review Article for special issue on Calculations on Large Systems)  http://pubs.acs.org/doi/abs/10.1021/cr500506r

61. Prediction of Non-radical Au(0)-containing Precursors in Gold Nanoparticle Growth Processes.  B. M. Barngrover, T. J. Manges, C. M. Aikens, J. Phys. Chem. A, 2015, 119, 889-895.  http://pubs.acs.org/doi/abs/10.1021/jp509676a

60. Sulfur-metal Complex on Cu(111) as a Candidate for Mass Transport Enhancement.  H. Walen, D.-J. Liu, J. Oh, H. Lim, J. W. Evans, C. M. Aikens, Y. Kim, P. A. Thiel, Phys. Rev. B, 2015, 91, 045426/1-7.  http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.045426

2014

59. Au36(SPh)24 Nanomolecules: X-ray Crystal Structure, Optical Spectroscopy, Electrochemistry and Theoretical Analysis.  P. Nimmala, S. Knoppe, V. Jupally, J. Delcamp, C. M. Aikens, A. Dass, J. Phys. Chem. B, 2014, 118, 14157-14167.   http://pubs.acs.org/doi/abs/10.1021%2Fjp506508x

58. Quantum Mechanical Origin of the Plasmon: From Molecular Systems to Nanoparticles.  E. B. Guidez, C. M. Aikens, Nanoscale, 2014, 6, 11512-11527. (Invited Feature Article)  http://dx.doi.org/10.1039/c4nr02225d

57. Quantum Coherent Plasmon in Silver Nanowires: A Real-Time TDDFT Study.  F. Ding, E. B. Guidez, C. M. Aikens, X. Li, J. Chem. Phys.2014, 140, 244705/1-7.   http://dx.doi.org/10.1063/1.4884388

56. Plasmon Resonance Analysis with Configuration Interaction.  E. B. Guidez, C. M. Aikens, Phys. Chem. Chem. Phys. 2014, 16, 15501-15509.  http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/c4cp01365d#!divAbstract

55. Chiral Electronic Transitions in Fluorescent Silver Clusters Stabilized by DNA.  S. M. Swasey, N. Karimova, C. M. Aikens, D. E. Schultz, A. J. Simon, E. G. Gwinn, ACS Nano, 2014, 8, 6883-6892.  http://pubs.acs.org/doi/abs/10.1021/nn5016067

54. Theoretical Investigation of Water Oxidation Processes on Small MnxTi2-xO4 (x = 0-2) Complexes.  C. Lee, C. M. Aikens, J. Phys. Chem. A, 2014, 118, 8204-8221. (Invited article for the A. W. Castleman, Jr. Festschrift)  http://pubs.acs.org/doi/abs/10.1021/jp501002x

53. Crystal Structure and Theoretical Analysis of Au25-xAgx(SCH2CH2Ph)18-.  C. Kumara, C. M. Aikens, A. Dass, J. Phys. Chem. Lett., 2014, 5, 461-466.  http://pubs.acs.org/doi/abs/10.1021/jz402441d

52. Water Adsorption and Dissociation Processes on Small Mn-Doped TiO2 Complexes. C. Lee, C. M. Aikens, J. Phys. Chem. A, 2014, 118, 598-605.  http://pubs.acs.org/doi/abs/10.1021/jp410049j

2013

51. Helical Oxidovanadium(IV) Salen-Type Complexes: Synthesis, Characterisation and Catalytic Behaviour.  S. Barman, S. Patil, J. Desper, C. M. Aikens, C. J. Levy, Eur. J. Inorg. Chem.2013, 2013, 5708-5717.  http://onlinelibrary.wiley.com/doi/10.1002/ejic.201300635/abstract

50. Improved ReaxFF Force Field Parameters for Au-S-C-H Systems.  G.-T. Bae, C. M. Aikens, J. Phys. Chem. A, 2013, 117, 10438-10446.  http://pubs.acs.org/doi/abs/10.1021/jp405992m

49. Origin and TDDFT Benchmarking of the Plasmon Resonance in Acenes.  E. B. Guidez, C. M. Aikens, J. Phys. Chem. C, 2013, 117, 21466-21475. http://pubs.acs.org/doi/abs/10.1021/jp4059033

48. Raman Spectroscopy: The Effect of Field Gradient on SERS.  C. M. Aikens, L. R. Madison, G. C. Schatz, Nature Photonics, 2013, 7, 508-510. http://www.nature.com/nphoton/journal/v7/n7/full/nphoton.2013.153.html

47. Oxidation of Gold Clusters by Thiols.  B. M. Barngrover, C. M. Aikens, J. Phys. Chem. A, 2013, 117, 5377-5384. http://pubs.acs.org/doi/abs/10.1021/jp403633a

46. Diameter Dependence of the Excitation Spectra of Silver and Gold Nanorods.  E. B. Guidez, C. M. Aikens, J. Phys. Chem. C, 2013, 117, 12325-12336.  http://pubs.acs.org/doi/abs/10.1021/jp4023103

45. Effects of Mn Doping on (TiO2)n (n = 2-5) Complexes.  C. Lee, C. M. Aikens, Comput. Theor. Chem. 2013, 1013, 32-45. http://dx.doi.org/10.1016/j.comptc.2013.03.001

44. Theoretical Investigation of Surface Reactions of Lactic Acid on MgO Clusters.  L. B. Pandey, C. M. Aikens, J. Phys. Chem. A, 2013, 117, 765-770. http://pubs.acs.org/doi/abs/10.1021/jp309801b

2012

43. Effects of Silver Doping on the Geometric and Electronic Structure and Optical Absorption Spectra of the Au25-nAgn(SH)18- (n = 1, 2, 4, 6, 8, 10, 12) Bimetallic Nanoclusters.  E. B. Guidez, V. Mäkinen, H. Häkkinen, C. M. Aikens, J. Phys. Chem. C, 2012, 116, 20617-20624. http://pubs.acs.org/doi/abs/10.1021/jp306885u

42. Dissociation Dynamics of Diatomic Molecules in Intense Laser Fields: A Scheme for the Selection of Relevant Adiabatic Potential Curves. M. Magrakvelidze, C. M. Aikens, and U. Thumm, Phys. Rev. A, 2012, 86, 023402 [9 pages].  http://pra.aps.org/abstract/PRA/v86/i2/e023402

41. TDDFT and CIS Studies of Optical Properties of Dimers of Silver Tetrahedra.  G.-T. Bae, C. M. Aikens, J. Phys. Chem. A, 2012, 116, 8260-8269.  http://pubs.acs.org/doi/abs/10.1021/jp305330e

40. The Golden Pathway to Thiolate-Stabilized Nanoparticles: Following the Formation of Gold(I) Thiolates from Gold(III) Chloride.  B. M. Barngrover, C. M. Aikens, J. Am. Chem. Soc., 2012, 134, 12590-12595. http://pubs.acs.org/doi/abs/10.1021/ja303050s

39. Theoretical Analysis of the Optical Excitation Spectra of Silver and Gold Nanowires.  E. B. Guidez, C. M. Aikens, Nanoscale, 2012, 4, 4190-4198. http://pubs.rsc.org/en/Content/ArticleLanding/2012/NR/C2NR30253E

38. Modeling Small Gold and Silver Nanoparticles with Electronic Structure Methods.  C. M. Aikens, Molecular Simulation, 2012, 38, 607-614. (Invited article for special issue on New Developments in Molecular Simulation.) http://www.tandfonline.com/doi/abs/10.1080/08927022.2012.671522

37. TDDFT Studies of Optical Properties of Ag Nanoparticles: Octahedra, Truncated Octahedra and Icosahedra.  G.-T. Bae, C. M. Aikens, J. Phys. Chem. C2012, 116, 10356-10367. http://pubs.acs.org/doi/abs/10.1021/jp300789x

36. Formyloxyl Radical-Gold Nanoparticle Binding: A Theoretical Study.  J. M. Hull, M. R. Provorse, C. M. Aikens, J. Phys. Chem. A, 2012, 116, 5445-5452. http://pubs.acs.org/doi/abs/10.1021/jp212284w

35. Development of a Charge-Perturbed Particle-in-a-Sphere Model for Nanoparticle Electronic Structure.  E. B. Guidez, C. M. Aikens, Phys. Chem. Chem. Phys. 2012, 14, 4287-4295. http://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp23889f

34. Theoretical Investigation of the Electrochemical Mechanism of Water Splitting on a Titanium Oxide Cluster Model.  L. B. Pandey, C. M. Aikens, J. Phys. Chem. A. 2012, 116, 526-535. http://pubs.acs.org/doi/abs/10.1021/jp207128a

33. Binding of Carboxylates to Gold Nanoparticles: A Theoretical Study of the Adsorption of Formate on Au20.  M. R. Provorse, C. M. Aikens, Comput. Theor. Chem. 2012, 987, 16-21.(Invited article for special issue on Modeling in Materials Chemistry.) http://www.sciencedirect.com/science/article/pii/S2210271X11006025

2011

32. Incremental Binding Energies of Gold(I) and Silver(I) Thiolate Clusters.  B. M. Barngrover, C. M. Aikens, J. Phys. Chem. A., 2011, 115, 11818-11823. http://pubs.acs.org/doi/full/10.1021/jp2061893

31. Electron and Hydride Addition to Gold(I) Thiolate Oligomers: Implications for Gold-Thiolate Nanoparticle Growth Mechanisms: B. M. Barngrover, C. M. Aikens, J. Phys. Chem. Lett. 2011, 2, 990-994. http://pubs.acs.org/doi/abs/10.1021/jz200310p

30. Density Functional Analysis of Geometries and Electronic Structures of Gold-Phosphine Clusters: The Case of Au4(PR3)42+ and Au4(m2-I)2(PR3)4.  S. A. Ivanov, I. Arachchige, C. M. Aikens, J. Phys. Chem. A., 2011, 115, 8017-8031. http://pubs.acs.org/doi/full/10.1021/jp200346c

29. Initial Growth Mechanisms of Gold-Phosphine Clusters.  E. B. Guidez, A. Hadley, C. M. Aikens, J. Phys. Chem. C. 2011, 115, 6305-6316. http://pubs.acs.org/doi/abs/10.1021/jp112388q

28. Northwestern University Initiative for Teaching NanoSciences (NUITNS): An Approach for Teaching Computational Chemistry to Engineering Undergraduate Students.  T. Simeon, C. M. Aikens, B. Tejerina, G. C. Schatz, J. Chem. Ed., 2011, 88, 1079-1084. http://pubs.acs.org/doi/full/10.1021/ed101015a

27. Structure and Stability of (TiO2)n, (SiO2)n, and Mixed TimSin-mO2n (n = 2-5, m = 1-(n-1)) Clusters.  I. Bandyopadhyay, C. M. Aikens, J. Phys. Chem. A. 2011, 115, 868-879. http://pubs.acs.org/doi/full/10.1021/jp109412u

26. Perspective: Electronic Structure of Ligand-Passivated Gold and Silver Nanoclusters.  C. M. Aikens, J. Phys. Chem. Lett. 2011, 2, 99-104.  (Invited Perspective) http://pubs.acs.org/doi/abs/10.1021/jz101499g

2010

25. Geometric and Electronic Structure of Au25(SPhX)18- (X = H, F, Cl, Br, CH3, and OCH3).  C. M. Aikens, J. Phys. Chem. Lett., 2010, 1, 2594-2599. http://pubs.acs.org/doi/full/10.1021/jz1009828

24. TDDFT Investigation of Surface-Enhanced Raman Scattering of HCN and CN- on Ag20.  K. E. Brewer, C. M. Aikens, J. Phys. Chem. A., 2010, 114, 8858-8863. (Invited article for Klaus Ruedenberg Festschrift.) http://pubs.acs.org/doi/full/10.1021/jp1025174

23. Chirality and Electronic Structure of the Thiolate-Protected Au38 Nanocluster.  O. Lopez-Acevedo, H. Tsunoyama, T. Tsukuda, H. Häkkinen, C. M. Aikens, J. Am. Chem. Soc., 2010, 132, 8210-8218. (Featured in JACS Select)  http://pubs.acs.org/doi/full/10.1021/ja102934q

22. Thiolate Ligand Exchange Mechanisms of Au1 and Subnanometer Gold Particle Au11.  A. Hadley and C. M. Aikens, J. Phys. Chem. C, 2010, 114, 18134-18138. (Invited article for Protected Metallic Clusters, Quantum Wells and Metallic Nanocrystal Molecules.) http://pubs.acs.org/doi/abs/10.1021/jp911054e

21. Origin of Intense Chiroptical Effects in Undecagold Subnanometer Particles.  M. R. Provorse, C. M. Aikens, J. Am. Chem. Soc., 2010, 132, 1302-1310. http://pubs.acs.org/doi/full/10.1021/ja906884m

2009

20. Effects of Core Distances, Solvent, Ligand, and Level of Theory on the TDDFT Optical Absorption Spectrum of the Thiolate-Protected Au25 Nanoparticle. C. M. Aikens, J. Phys. Chem. A, 2009, 113, 10811-10817. http://pubs.acs.org/doi/full/10.1021/jp9051853

19. Quantum Mechanical Examination of Optical Absorption Spectra of Silver Nanorod Dimers. J. Vincenot, C. M. Aikens, In “Advances in the Theory of Atomic and Molecular Systems”, Eds. P. Piecuch et al., Series: Progress in Theoretical Chemistry and Physics 20, Springer, 2009, pp. 253-264. http://www.springerlink.com/content/978-90-481-2984-3

18. Silver Nanoparticles with Broad Multi-Band Linear Optical Absorption. O. Bakr, V. Amendola, C. M. Aikens, W. Wenseleers, R. Lee, L. Dal Negro, G. C. Schatz, F. Stellacci, Angew. Chem. Int. Ed., 2009, 48, 5921-5926. http://www3.interscience.wiley.com/journal/122498778/abstract

17. A Charge-Dipole Interaction Model for the Frequency-Dependent Polarizability of Silver Clusters.  A. Mayer, A. L. González, C. M. Aikens, G. C. Schatz, Nanotechnology, 2009, 20, 195204 (10 pp.). [Featured at http://nanotechweb.org/cws/article/lab/39322http://www.iop.org/EJ/abstract/0957-4484/20/19/195204

16. Electronic Structure and TDDFT Optical Absorption Spectra of Silver Nanorods.  H. E. Johnson, C. M. Aikens, J. Phys. Chem. A, 2009, 113, 4445-4450. http://pubs.acs.org/doi/full/10.1021/jp811075u

15. Reversible Switching of Magnetism in Thiolate-Protected Au25 Superatoms.  M. Zhu, C. M. Aikens, M. P. Hendrich, R. Gupta, H. Qian,G. C. Schatz, R. Jin, J. Am. Chem. Soc., 2009, 131, 2490-2492. http://pubs.acs.org/doi/full/10.1021/ja809157f

2008

14. Origin of Discrete Optical Absorption Spectra of M25(SH)18- Nanoparticles (M = Au, Ag).  C. M. Aikens, J. Phys. Chem. C, 2008, 112, 19797-19800. http://pubs.acs.org/doi/full/10.1021/jp8090914

13. Correlating the Crystal Structure of a Thiol-Protected Au25 Cluster and Optical Properties. M. Zhu, C. M. Aikens, F. J. Hollander, G. C. Schatz, R. Jin, J. Am. Chem. Soc., 2008, 130, 5883-5885. http://pubs.acs.org/doi/full/10.1021/ja801173r

12. From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Agn (n = 10, 20, 35, 56, 84, 120) Tetrahedral Clusters. C. M. Aikens, S. Li, G. C. Schatz, J. Phys. Chem. C,2008, 112, 11272-11279. http://pubs.acs.org/doi/full/10.1021/jp802707r

Prior to Kansas State

11. Electronic structure methods for studying Surface-Enhanced Raman Scattering. L. Jensen, C. M. Aikens, G. C. Schatz, Chem. Soc. Rev., 2008, 37, 1061-1073. http://www.rsc.org/Publishing/Journals/CS/article.asp?doi=b706023h

10. Time-dependent Density Functional Theory Examination of the Effects of Ligand Adsorption on Metal Nanoparticles. C. M. Aikens, G. C. Schatz, In "Nanoparticles: Synthesis, Stabilization, Passivation and Functionalization", Eds., R. Nagarajan and T. A. Hatton, ACS Symposium Series 996, American Chemical Society, Washington DC, 2008, Chapter 9.

9. TDDFT Studies of Absorption and SERS Spectra of Pyridine Interacting with Au20.  C. M. Aikens, G. C. Schatz, J. Phys. Chem. A, 2006, 110, 13317-13324. http://pubs.acs.org/doi/full/10.1021/jp065206m

8. Incremental Solvation of Nonionized and Zwitterionic Glycine.  C. M. Aikens, M. S. Gordon, J. Am. Chem. Soc., 2006, 128, 12835-12850. http://pubs.acs.org/doi/full/10.1021/ja062842p

7. Scalable Implementation of Analytic Gradients for Second-Order Z-Averaged Perturbation Theory Using the Distributed Data Interface.  C. M. Aikens, G. D. Fletcher, M. W. Schmidt, M. S. Gordon, J. Chem. Phys., 2006, 124, 014107 (14 pp.). http://link.aip.org/link/?JCPSA6/124/014107/1

6. Influence of Multi-Atom Bridging Ligands on the Electronic Structure and Magnetic Properties of Homodinuclear Titanium Molecules.  C. M. Aikens, M. S. Gordon, J. Phys. Chem. A, 2005, 109, 11885-11901. http://pubs.acs.org/doi/full/10.1021/jp058191l

5. Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface.  C. M. Aikens, M. S. Gordon, J. Phys. Chem. A, 2004, 108, 3103-3110. http://pubs.acs.org/doi/full/10.1021/jp031142t

4. Feature Article: A Derivation of the Frozen-Orbital Unrestricted Open-Shell and Restricted Closed-Shell Second-Order Perturbation Theory Analytic Gradient Expressions.  C. M. Aikens, S. P. Webb, R. L. Bell, G. D. Fletcher, M. W. Schmidt, M. S. Gordon, Theor. Chem. Acc., 2003, 110, 233-253. http://www.springerlink.com/content/4n7hcpqlg0u7br06/?p=1dc3fe01c8424a8bb7b8edb4250507fb&pi=0

3. Electronic Structure and Magnetic Properties of Y2Ti(μ-X)2TiY2 (X, Y = H, F, Cl, Br) Isomers.  C. M. Aikens, M. S. Gordon, J. Phys. Chem. A, 2003, 107, 104-114. http://pubs.acs.org/doi/full/10.1021/jp021537x

2. Hydrogenation of Iron(II) Cationic Complexes of Naphthalene and Methyl-Substituted Naphthalenes.  D. S. Masterson, C. M. Tratz, B. A. Behrens, D. T. Glatzhofer, Organometallics, 2000, 19, 244-249. http://pubs.acs.org/doi/full/10.1021/om990738t

1. Improved Coefficients for the Scaling All Correlation and Multi-Coefficient Correlation Methods.  C. M. Tratz, P. L. Fast, D. G. Truhlar, PhysChemComm, 1999, 2, 70-79. http://www.rsc.org/Publishing/Journals/QU/article.asp?doi=a908207g