Publications

---

1. Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. Peng Xu, Tosaporn Sattasatchuchana, Emilie Guidez, Simon P. Webb, Kilinoelani Montgomery, Husna Yasini, Iara F.M. Pedreira and Mark S. Gordon. Journal of chemical physics, 2021, 154, 104122

2.Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory.  Mato, J; Duster, A. W.; Guidez, E. B.; Lin, H.,  Journal of Chemical Theory and Computation 2021, 17, 5456-5465

3. Traversing the Tightrope between Halogen and Chalcogen Bonds Using Structural Chemistry and Theory. Panikkattu, V. V.; Tran, A.; Sinha, A. S.; Reinheimer, E. W.; Guidez, E.B.; Aakeröy, C. B.;  Crystal Growth and Design 2021, 21, 7168-7178

1. Quantum Mechanical Modeling of the Interactions between Noble Metal (Ag and Au) Nanoclusters and Water with the Effective Fragment Potential Method. Anh Tran and Emilie B. Guidez, ACS Omega 2020, 5(13),7446-7455

2. Accuracy of the PM6 and PM7 Methods on Bare and Thiolate-Protected Gold Nanoclusters. Joani Mato and Emilie B. Guidez, Journal of Physical Chemistry A, 2020, 124(13),2601-2615

3. Recent developments in the general atomic and molecular electronic structure system. Barca, G. M. J.; Bertoni, C.; Carrington, L.; Datta, D.; De Silva, N.; Deustua, J. E.; Fedorov, D. G.; Gour, J. R.; Gunina, A. O.; Guidez, E.; Harville, T.; Irle, S.; Ivanic, J.; Kowalski, K.; Leang, S. S.; Li, H.; Li, W.; Lutz, J. J.; Magoulas, I.; Mato, J.; Mironov, V.; Nakata, H.; Pham, B. Q.; Piecuch, P.; Poole, D.; Pruitt, S. R.; Rendell, A. P.; Roskop, L. B.; Ruedenberg, K.; Sattasathuchana, T.; Schmidt, M. W.; Shen, J.; Slipchenko, L.; Sosonkina, M.; Sundriyal, V.; Tiwari, A.; Galvez Vallejo, J. L.; Westheimer, B.; Włoch, M.; Xu, P.; Zahariev, F.; Gordon, M. S.,Journal of Chemical Physics, 2020, 152, 154102

4.  Why is Si2H2 not linear? An Intrinsic Quasi-Atomic Bonding Analysis. Emilie B. Guidez, Mark S. Gordon and Klaus Ruedenberg, Journal of the American Chemical Society, 2020, 142 (32), 13729-13742

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

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.

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.

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

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

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