Computational and theoretical chemistry

Publications

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2018

1. Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set. Shinae Kim, Chelsea M. Kaliszewski, Emilie B. Guidez and Mark S. Gordon,The Journal of Physical Chemistry A, 2018, 122(16),4076-4084


2. Perspective:Ab initioForce Field Methods Derived from Quantum Mechanics. Peng Xu, Emilie B. Guidez, Colleen Bertoni and Mark S. Gordon, The Journal of Chemical Physics, 2018, 090901.


3. Theoretical Investigation of Relaxation Dynamics in Au38(SH)24Thiolate-Protected Gold Nanoclusters. Ravithree D. Senanayake, Emilie B. Guidez, Amanda J. Neukirch, Oleg V. Prezhdo,

and Christine M. Aikens, The Journal of Physical Chemistry C, 2018, 122(28),16380-16388


4. Benchmarking of the R-7Anisotropic Dispersion Energy Term on the S22 Dimer Test Set. Luke Schoeberle, Emilie B. Guidez and Mark S. Gordon, The Journal of Physical Chemistry A, 2018, 122(29),6100-6108

2017

1. Photoluminescence Origin of Au38(SR)24and Au22(SR)18Nanoparticles: A Theoretical Perspective. Dimuthu K. L. Weerawardene, Emilie B Guidez and Christine M. Aikens, TheJournal of Physical Chemistry C, 2017,121(28), 15416-15423.


2. Dispersion interactions in water clusters. Emilie B Guidez and Mark S. Gordon, The Journal of Physical Chemistry A, 2017,121(19), 3736-3745.


2016

1. Derivation and implementation of the gradient of the R-7dispersion interaction in the effective fragment potential method. Emilie B. Guidez, Peng Xu and Mark S. Gordon, TheJournal of Physical Chemistry A,2016, 120(4), 639-647.

2015

1. Synthesis and Characterization of Gallium-Doped CdSe Quantum Dots. Hongfu Luo, Christopher Tuinenga, Emilie B. Guidez, Christopher Lewis, Josh Shipman, Santanu Roy, Christine M. Aikens and Viktor Chikan, The Journal of Physical Chemistry C, 2015,119 (19),10749-10757


2. Time-Dependent Density Functional Theory Study of the Luminescence Properties of Gold Phosphine Thiolate Complexes. Emilie B. Guidez and Christine M. Aikens, The Journal of Physical Chemistry A, 2015,119 (14), 3337-3347


3.  A Dispersion Correction Derived from First-Principles for Density Functional Theory and Hartree Fock Theory. Emilie B. Guidez and Mark S. Gordon, The Journal of Physical Chemistry A, 2015,119 (10), 2161-2168

2014

1. Quantum Mechanical Origin of the Plasmon: From Molecular Systems to Nanoparticles.Emilie B. Guidez and Christine M. Aikens,Nanoscale,2014,6(20),11512-11527(feature article)


2. Quantum coherent plasmon in silver nanowires: A real-time TDDFT study.  Feizhi Ding, Emilie B. Guidez, Christine M. Aikens and Xiaosong Li,The Journal of Chemical Physics, 2014,140, 244705


3. Plasmon Resonance Analysis with Configuration Interaction. Emilie B. Guidez and Christine M. Aikens, Physical Chemistry Chemical Physics,2014,16, 15501-15509

Older publications

1. Origin and TDDFT Benchmarking of the Plasmon Resonance in Acenes. Emilie B. Guidezand Christine M. Aikens, TheJournal of Physical Chemistry C, 2013, 117(41), 21466-21475


2. Diameter-Dependence of the Excitation Spectra of Silver and Gold Nanorods. Emilie B. Guidezand Christine M. Aikens, The Journal of Physical Chemistry C,2013, 117(23), 12325–12336


3. 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. Emilie B. Guidez, Ville Mäkkinen, Hannu Häkkinen, and Christine M. Aikens, The Journal of Physical Chemistry C, 2012, 116(38), 20617–20624


4. Theoretical Analysis of the Optical Excitation Spectra of Silver and Gold Nanowires. Emilie B. Guidezand Christine M. Aikens, Nanoscale, 2012, 4, 4190-4198


5.  Development of a Charge-Perturbed Particle-in-a-Sphere Model for Nanoparticle Electronic Structure. Emilie B. Guidez and Christine M. Aikens, Physical Chemistry Chemical Physics, 2012, 14(12), 4287–4295


6.  Initial Growth Mechanisms of Gold-Phosphine Clusters.Emilie B. Guidez, Allison Hadley, and Christine M. Aikens, The Journal of Physical Chemistry C, 2011,115(14), 6305-6316