Christine M. Aikens

发表

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters.

K. L. D. M. Weerawardene, C. Aikens, Amendra Fernando, 2015, Chemical reviews.

Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface

Mark S. Gordon, M. Gordon, C. Aikens, 2004 .

A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

Mark S. Gordon, Michael W. Schmidt, Graham D. Fletcher, 2003 .

A topological isomer of the Au25(SR)18- nanocluster.

H. Häkkinen, C. Aikens, S. Malola, 2020, Chemical communications.

Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy, electrochemistry, and theoretical analysis.

C. Aikens, A. Dass, J. Delcamp, 2014, The journal of physical chemistry. B.

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

H. Häkkinen, C. Aikens, Emilie B. Guidez, 2012 .

Research Update: Density functional theory investigation of the interactions of silver nanoclusters with guanine

C. Aikens, Ravithree D Senanayake, Christine M. Aikens, 2017 .

Chiral electronic transitions in fluorescent silver clusters stabilized by DNA.

Anna J Simon, E. Gwinn, C. Aikens, 2014, ACS nano.

Theoretical analysis of the optical excitation spectra of silver and gold nanowires.

C. Aikens, Emilie B. Guidez, Christine M. Aikens, 2012, Nanoscale.

Real-Time TDDFT Investigation of Optical Absorption in Gold Nanowires

C. Aikens, Xiaosong Li, Ravithree D Senanayake, 2019, The Journal of Physical Chemistry C.

Molecular Vibration Induced Plasmon Decay

C. Aikens, Greta Donati, Xiaosong Li, 2017 .

Quantum coherent plasmon in silver nanowires: a real-time TDDFT study.

Christine M Aikens, Feizhi Ding, C. Aikens, 2014, The Journal of chemical physics.

From atom-precise nanoclusters to superatom materials.

R. Jin, Xavier Roy, C. Aikens, 2022, The Journal of chemical physics.

Helical Oxidovanadium(IV) Salen-Type Complexes: Synthesis, Characterisation and Catalytic Behaviour

C. Aikens, S. Barman, Christine M. Aikens, 2013 .

From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Agn(n= 10, 20, 35, 56, 84, 120) Tetrahedral Clusters

G. Schatz, Shuzhou Li, C. Aikens, 2008 .

Correlating the crystal structure of a thiol-protected Au25 cluster and optical properties.

R. Jin, G. Schatz, C. Aikens, 2008, Journal of the American Chemical Society.

Reversible switching of magnetism in thiolate-protected Au25 superatoms.

R. Jin, G. Schatz, Huifeng Qian, 2009, Journal of the American Chemical Society.

Geometric and Electronic Structure of Au25(SPhX)18− (X = H, F, Cl, Br, CH3, and OCH3)

C. Aikens, Christine M. Aikens, 2010 .

Effects of core distances, solvent, ligand, and level of theory on the TDDFT optical absorption spectrum of the thiolate-protected Au(25) nanoparticle.

C. Aikens, Christine M. Aikens, 2009, The journal of physical chemistry. A.

Sulfide Boosting Near-Unity Photoluminescence Quantum Yield of Silver Nanocluster.

Shan-Shan Zhang, C. Aikens, Zhi Wang, 2022, Journal of the American Chemical Society.

Toward quantitative electronic structure in small gold nanoclusters.

Christopher J. Johnson, K. L. D. M. Weerawardene, C. Aikens, 2021, The Journal of chemical physics.

Nonradiative relaxation dynamics in the [Au25-nAgn(SH)18]-1 (n = 1, 12, 25) thiolate-protected nanoclusters.

C. Aikens, Ravithree D Senanayake, Christine M. Aikens, 2021, The Journal of chemical physics.

Electronic relaxation dynamics in [Au25(SR)18]-1 (R = CH3, C2H5, C3H7, MPA, PET) thiolate-protected nanoclusters.

C. Aikens, Ravithree D Senanayake, Christine M. Aikens, 2020, Physical chemistry chemical physics : PCCP.

Theoretical investigation of relaxation dynamics in the Au18(SH)14 thiolate-protected gold nanocluster.

C. Aikens, Ravithree D Senanayake, Christine M. Aikens, 2019, The Journal of chemical physics.

Electronic and Geometric Structure, Optical Properties, and Excited State Behavior in Atomically Precise Thiolate-Stabilized Noble Metal Nanoclusters.

C. Aikens, Christine M. Aikens, 2018, Accounts of chemical research.

Theoretical Investigation of Relaxation Dynamics in Au38(SH)24 Thiolate-Protected Gold Nanoclusters

C. Aikens, O. Prezhdo, Emilie B. Guidez, 2018, The Journal of Physical Chemistry C.

Photoluminescence Origin of Au38(SR)24 and Au22(SR)18 Nanoparticles: A Theoretical Perspective

K. L. D. M. Weerawardene, C. Aikens, Emilie B. Guidez, 2017 .

Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]−1 Thiolate-Protected Gold Nanocluster

A. Akimov, C. Aikens, Ravithree D Senanayake, 2017 .

Theoretical Insights into the Origin of Photoluminescence of Au25(SR)18(-) Nanoparticles.

K. L. D. M. Weerawardene, C. Aikens, Christine M. Aikens, 2016, Journal of the American Chemical Society.

Development of a charge-perturbed particle-in-a-sphere model for nanoparticle electronic structure.

C. Aikens, Emilie B. Guidez, Christine M. Aikens, 2012, Physical chemistry chemical physics : PCCP.

Electronic Structure of Ligand-Passivated Gold and Silver Nanoclusters.

C. Aikens, Christine M. Aikens, 2011, The journal of physical chemistry letters.

Chirality and electronic structure of the thiolate-protected Au38 nanocluster.

O. Lopez-Acevedo, H. Häkkinen, C. Aikens, 2010, Journal of the American Chemical Society.

Time-Dependent Density Functional Theory Studies of Optical Properties of Au Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra

C. Aikens, Gyun-Tack Bae, Christine M. Aikens, 2012 .

Theoretical Analysis of Optical Absorption Spectra of Parallel Nanowire Dimers and Dolmen Trimers

C. Aikens, Christine M. Aikens, Pratima Pandeya, 2020, The Journal of Physical Chemistry C.

Polymorphism in Atomically Precise Cu23 Nanocluster Incorporating Tetrahedral [Cu4]0 Kernel.

C. Tung, Di Sun, C. Aikens, 2020, Journal of the American Chemical Society.

[Ag48(C≡C tBu)20(CrO4)7]: An Atomically Precise Silver Nanocluster Co-protected by Inorganic and Organic Ligands.

C. Tung, Shan-Shan Zhang, Di Sun, 2019, Journal of the American Chemical Society.

Different Silver Nanoparticles in One Crystal: Ag210 (i PrPhS)71 (Ph3 P)5 Cl and Ag211 (i PrPhS)71 (Ph3 P)6 Cl.

C. Tung, Di Sun, C. Aikens, 2018, Angewandte Chemie.

Connections Between Theory and Experiment for Gold and Silver Nanoclusters.

K. L. D. M. Weerawardene, C. Aikens, Christine M. Aikens, 2018, Annual review of physical chemistry.

Northwestern University Initiative for Teaching NanoSciences (NUITNS): An Approach for Teaching Computational Chemistry to Engineering Undergraduate Students

G. Schatz, C. Aikens, Christine M. Aikens, 2011 .

Electronic structure methods for studying surface-enhanced Raman scattering.

George C Schatz, Christine M Aikens, Lasse Jensen, 2008, Chemical Society reviews.

Theoretical Investigation of Water Oxidation Mechanism on Pure Manganese and Ca-Doped Bimetal Oxide Complexes.

K. L. D. M. Weerawardene, C. Aikens, Christine M. Aikens, 2019, The journal of physical chemistry. A.

Theoretical Investigation of Water Oxidation Catalysis by a Model Manganese Cubane Complex

C. Aikens, Amendra Fernando, Christine M. Aikens, 2016 .

Theoretical Investigation of Water Oxidation on Fully Saturated Mn2O3 and Mn2O4 Complexes.

C. Aikens, Amendra Fernando, Christine M. Aikens, 2016, The journal of physical chemistry. A.

Ab initio electronic structure study of a model water splitting dimer complex.

C. Aikens, Amendra Fernando, Christine M. Aikens, 2015, Physical chemistry chemical physics : PCCP.

Water Splitting Processes on Mn4O4 and CaMn3O4 Model Cubane Systems.

C. Aikens, Christine M. Aikens, Choongkeun Lee, 2015, The journal of physical chemistry. A.

Quantum Mechanical Examination of Optical Absorption Spectra of Silver Nanorod Dimers

C. Aikens, J. Vincenot, Christine M. Aikens, 2009 .

Time‐dependent density functional theory study of the optical properties of tetrahedral aluminum nanoparticles

C. Aikens, Gyun-Tack Bae, Christine M. Aikens, 2022, J. Comput. Chem..

An Ultrastable 155-Nuclei Silver Nanocluster Protected by Thiacalix[4]arene and Cyclohexanethiol for Photothermal Conversion.

M. Kurmoo, Zhi Wang, C. Tung, 2022, Angewandte Chemie.

Silver nanoparticles with broad multiband linear optical absorption.

L. Dal Negro, F. Stellacci, G. Schatz, 2009, Angewandte Chemie.

Thiolate Ligand Exchange Mechanisms of Au1 and Subnanometer Gold Particle Au11

C. Aikens, Christine M. Aikens, Allison Hadley, 2010 .

Improved ReaxFF force field parameters for Au-S-C-H systems.

C. Aikens, Gyun-Tack Bae, Christine M. Aikens, 2013, The journal of physical chemistry. A.

Real-Time Electron Dynamics Study of Plasmon-Mediated Photocatalysis on an Icosahedral Al13-1 Nanocluster.

C. Aikens, Christine M. Aikens, Pratima Pandeya, 2021, The journal of physical chemistry. A.

Incremental solvation of nonionized and zwitterionic glycine.

Mark S Gordon, Christine M Aikens, M. Gordon, 2006, Journal of the American Chemical Society.

Chiral Noble Metal Nanoparticles and Nanostructures

C. Aikens, Natalia V. Karimova, Christine M. Aikens, 2019, Particle & Particle Systems Characterization.

Origin of intense chiroptical effects in undecagold subnanometer particles.

C. Aikens, Makenzie R Provorse, Christine M. Aikens, 2010, Journal of the American Chemical Society.

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters.

C. Aikens, Amendra Fernando, Natalia V. Karimova, 2015, Chemical reviews.

Analytical excited state gradients for time-dependent density functional theory plus tight binding (TDDFT + TB).

Christine M. Aikens, Shana Havenridge, Robert Rüger, 2023, The Journal of chemical physics.

Comparison and convergence of optical absorption spectra of noble metal nanoparticles computed using linear-response and real-time time-dependent density functional theories

K. L. D. M. Weerawardene, C. Aikens, Christine M. Aikens, 2018, Computational and Theoretical Chemistry.

Electronic and Geometric Structure, Optical Properties, and Excited State Behavior in Atomically Precise Thiolate-Stabilized Noble Metal Nanoclusters.

C. Aikens, Christine M. Aikens, 2018, Accounts of chemical research.

TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers

C. Aikens, Christine M. Aikens, F. Alkan, 2018, The journal of physical chemistry. C, Nanomaterials and interfaces.

Relativistic DFT investigation of electronic structure effects arising from doping the Au25 nanocluster with transition metals.

C. Aikens, À. Muñoz-Castro, Christine M. Aikens, 2017, Nanoscale.

Optical Properties of Small Gold Clusters Au8L82+ (L = PH3, PPh3): Magnetic Circular Dichroism Spectra

C. Aikens, Natalia V. Karimova, Christine M. Aikens, 2017 .

Ligand Exchange Mechanism on Thiolate Monolayer Protected Au25(SR)18 Nanoclusters

C. Aikens, Amendra Fernando, Christine M. Aikens, 2015 .

X-ray Crystal Structure and Theoretical Analysis of Au25-xAgx(SCH2CH2Ph)18(-) Alloy.

C. Aikens, A. Dass, Christine M. Aikens, 2014, The journal of physical chemistry letters.

Oxidation of gold clusters by thiols.

C. Aikens, Christine M. Aikens, Brian M Barngrover, 2013, The journal of physical chemistry. A.

Effects of Mn doping on (TiO2)n (n = 2–5) complexes

C. Aikens, Christine M. Aikens, Choongkeun Lee, 2013 .

Diameter Dependence of the Excitation Spectra of Silver and Gold Nanorods

C. Aikens, Emilie B. Guidez, Christine M. Aikens, 2013 .

TDDFT and CIS studies of optical properties of dimers of silver tetrahedra.

C. Aikens, Gyun-Tack Bae, Christine M. Aikens, 2012, The journal of physical chemistry. A.

Modelling small gold and silver nanoparticles with electronic structure methods

C. Aikens, Christine M. Aikens, 2012 .

Theoretical analysis of the optical excitation spectra of silver and gold nanowires.

Emilie B. Guidez, Christine M. Aikens, 2012, Nanoscale.

Formyloxyl radical-gold nanoparticle binding: a theoretical study.

C. Aikens, Makenzie R Provorse, J. M. Hull, 2012, The journal of physical chemistry. A.

Binding of carboxylates to gold nanoparticles: A theoretical study of the adsorption of formate on Au20

C. Aikens, Makenzie R Provorse, Christine M. Aikens, 2012 .

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.

S. Ivanov, C. Aikens, Christine M. Aikens, 2011, The journal of physical chemistry. A.

TDDFT investigation of surface-enhanced Raman scattering of HCN and CN(-) on Ag(20).

C. Aikens, Christine M. Aikens, K. E. Brewer, 2010, The journal of physical chemistry. A.

Silver nanoparticles with broad multiband linear optical absorption.

L. Dal Negro, F. Stellacci, G. Schatz, 2009, Angewandte Chemie.

A charge–dipole interaction model for the frequency-dependent polarizability of silver clusters

G. Schatz, C. Aikens, A. Mayer, 2009, Nanotechnology.

Electronic structure and TDDFT optical absorption spectra of silver nanorods.

Christine M Aikens, C. Aikens, Christine M. Aikens, 2009, The journal of physical chemistry. A.

Origin of Discrete Optical Absorption Spectra of M25(SH)18− Nanoparticles (M = Au, Ag)

C. Aikens, Christine M. Aikens, 2008 .

Correlating the crystal structure of a thiol-protected Au25 cluster and optical properties.

G. Schatz, C. Aikens, Manzhou Zhu, 2008, Journal of the American Chemical Society.

TDDFT studies of absorption and SERS spectra of pyridine interacting with Au20.

George C Schatz, Christine M Aikens, G. Schatz, 2006, The journal of physical chemistry. A.

Prediction of nonradical Au(0)-containing precursors in nanoparticle growth processes.

C. Aikens, Christine M. Aikens, Brian M Barngrover, 2015, The journal of physical chemistry. A.

The golden pathway to thiolate-stabilized nanoparticles: following the formation of gold(I) thiolate from gold(III) chloride.

C. Aikens, Christine M. Aikens, Brian M Barngrover, 2012, Journal of the American Chemical Society.

Electronic structure methods for studying surface-enhanced Raman scattering.

G. Schatz, L. Jensen, C. Aikens, 2008, Chemical Society reviews.

Silver Nanoparticles with Broad Multi-Band Linear Optical Absorption Supporting Information

L. D. Negro, Rui Li, F. Stellacci, 2009 .

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.

Y. Shao, W. Liang, C. Aikens, 2020, Physical chemistry chemical physics : PCCP.

Origin and TDDFT Benchmarking of the Plasmon Resonance in Acenes

C. Aikens, Emilie B. Guidez, Christine M. Aikens, 2013 .

Effects of Field Strength and Silver Nanowire Size on Plasmon-Enhanced N2 Dissociation.

C. Aikens, Christine M. Aikens, Yuchen Wang, 2023, The journal of physical chemistry. A.

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.

Y. Shao, W. Liang, C. Aikens, 2020, Physical chemistry chemical physics : PCCP.

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

Y. Shao, W. Liang, C. Aikens, 2020 .

Raman spectroscopy: The effect of field gradient on SERS

G. Schatz, C. Aikens, Christine M. Aikens, 2013 .

Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays

B. Peng, Feizhi Ding, Xiaosong Li, 2015 .

Connectivity between Static Field and Continuous Wave Field Effects on Excitation-Induced H2 Activation

C. Aikens, Christine M. Aikens, Yuchen Wang, 2023, The Journal of Physical Chemistry C.

Electron and Hydride Addition to Gold(I) Thiolate Oligomers: Implications for Gold–Thiolate Nanoparticle Growth Mechanisms

C. Aikens, Christine M. Aikens, Brian M Barngrover, 2011 .

Theoretical Insights into Excitation-Induced Oxygen Activation on a Tetrahedral Ag8 Cluster.

C. Aikens, Gowri U. Kuda-Singappulige, Christine M. Aikens, 2021, The journal of physical chemistry. A.

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Y. Shao, W. Liang, C. Aikens, 2020 .

Effects of Diglyme on Au Nanocluster Formation: Mechanism, 1H NMR, and Bonding.

C. Aikens, Christine M. Aikens, Yuchen Wang, 2022, The journal of physical chemistry. A.

Biomimetic crystallization for long-pursued -COOH-functionalized gold nanocluster with near-infrared phosphorescence.

Zhi Wang, C. Tung, Christine M. Aikens, 2023, Science bulletin.

Directing Intrinsic Chirality in Gold Nanoclusters: Preferential Formation of Stable Enantiopure Clusters in High Yield and Experimentally Unveiling the “Super” Chirality of Au144

H. Häkkinen, E. Pittenauer, G. Rupprechter, 2023, ACS nano.

Quantum coherent plasmon in silver nanowires: a real-time TDDFT study.

Emilie B. Guidez, Feizhi Ding, Xiaosong Li, 2014, The Journal of chemical physics.

Water adsorption and dissociation processes on small Mn-doped TiO2 complexes.

C. Aikens, Christine M. Aikens, Choongkeun Lee, 2014, The journal of physical chemistry. A.

Deciphering the Ligand Exchange Process on Thiolate Monolayer Protected Au38(SR)24 Nanoclusters

C. Aikens, Amendra Fernando, Christine M. Aikens, 2016 .

Luminescence and Electron Dynamics in Atomically Precise Nanoclusters with 8 Superatomic Electrons.

R. Jin, Yuxiang Chen, K. L. D. M. Weerawardene, 2019, Journal of the American Chemical Society.

Impact of Ligands on Structural and Optical Properties of Ag29 Nanoclusters.

S. Barcikowski, M. Kappes, W. Parak, 2021, Journal of the American Chemical Society.

Implementation of energy and gradient for the TDDFT-approximate auxiliary function (aas) method.

Christine M. Aikens, Shana Havenridge, Yuchen Wang, 2024, Journal of Chemical Physics.

TD-DFTB study of optical properties of silver nanoparticle homodimers and heterodimers.

C. Aikens, Zhen Liu, Christine M. Aikens, 2020, The Journal of chemical physics.

Deciphering the dual emission in the photoluminescence of Au14Cd(SR)12: A theoretical study using TDDFT and TDDFT + TB.

C. Aikens, Christine M. Aikens, Shana Havenridge, 2021, The Journal of chemical physics.

Reaction Pathways for Water Oxidation to Molecular Oxygen Mediated by Model Cobalt Oxide Dimer and Cubane Catalysts

C. Aikens, Amendra Fernando, Christine M. Aikens, 2015 .

Effects of Nanowire Doping on Plasmon-Enhanced N2 Dissociation.

Christine M. Aikens, Yuchen Wang, 2024, The journal of physical chemistry. A.

Diphosphine-protected ultrasmall gold nanoclusters: opened icosahedral Au13 and heart-shaped Au8 clusters

Shan-Shan Zhang, Di Sun, C. Aikens, 2017, Chemical science.