Publications since 2016

Potential energy landscape of a flexible water model: Equation-of-state, configurational entropy, and Adam-Gibbs relationship, Eltareb A.; Lopez, G.E.; Giovanbattista, N., J. Chem. Phys, 2024, (in press).

George, Jonathan; Salcedo, Ramsey; Greenberg, Rachel; Elshendidi, Hossam; McGregor, Donna; Burton-Pye, Benjamin; Francesconi, Lynn C.; Paulenova, Alena; Gelis, Artem V.; Poineau, Frederic. Speciation of Technetium Dibutylphosphate in the Third Phase Formed in the TBP/HNO3. Solvent extraction System. ACS OMEGA, 2024, XXXX, XXX, XXX-XXX (https://doi.org/10.1021/acsomega.4c00393)

Eltareb A.; Lopez, G.E.; Giovanbattista, N., A continuum of amorphous ices between low-density and high-density amorphous ice, Comm. Chem, 2024, 7, 36.

Zhou, Y.; Lopez, G.E., Giovanbattista, N. The harmonic and gaussian approximations in the potential energy landscape formalism for quantum liquids, 2024, J. Chem. Theory and Comp. 2024, 20, 1847.

Eltareb A.; Rivera-Cancel; Lopez, G.E.; Giovanbattista, Backbone hydration of a-helices peptides hydrogen bonding and surface hydrophobicity/hydrophilicity,  Mol. Phys. 2024, (DOI: 10.1080/00268976.2024.2323637)

Eltareb A.; Lopez, G.E.; Giovanbattista, N., The importance of nuclear quantum effect on the thermodynamic and structural properties of low-density amorphous ice. J. Phys. Chem. B 2023, 127, 4633.

George, Jonathan; Salcedo, Ramsey; Greenberg, Rachel; Elshendidi, Hossam; McGregor, Donna; Burton-Pye, Benjamin; Francesconi, Lynn C.; Paulenova, Alena; Gelis, Artem V.; Poineau, Frederic. Structural Investigation of Technetium Dibutylphosphate Species Using X‐ray Absorption Fine Structure Spectroscopy. Inorg. Chem., 2023, 62, 16378-16387

Radivojevic Jovanovic, I, Gallagher, CMB, Salcedo, R, Elshendidi, H, Samson, J, Drain, CM, McGregor, D, Lukens, WW, Jr., Burton-Pye, BP, Francesoni, LC. Reduction of pertechnetate by chemical and photochemical approaches and incorporation of Tc(IV) into Titanium Dioxide. Eur. J. Inorg. Chem., 2023, 26 e202200507.  (DOI: 10.1002/ejic.202200507)  

Bian, Jiang Bian, Anthony Cruz, Gabriel López-Morales, Anton Kyrylenko, Donna McGregor, Gustavo E. López, Understanding proton transfer in non-aqueous biopolymers based on helical peptides: A quantum mechanical study, Int. J. Quantum Chem. 2022, e26964.

Eltareb, A.; López, G.E.; Giovambattista, N.,Nuclear quantum effects on the thermodynamic, structural, and dynamical properties of water, Phys. Chem. Chem. Phys. 2021, 23, 6914. (https://doi.org/10.1039/D0CP04325G)

Giovambattista, N.; López, G.E., Potential energy landscape formalism for quantum liquids,  Phys. Rev. Research 2020, 2, 043441. (https://doi.org/10.1103/PhysRevResearch.2.043441)

G. López-Morales, S. Kugelmas, A. Cruz, M. Webster, D. McGregor, I. Kretzschmar*, and G.E. López*, Exploring the correlation between stability, fluxionality, and absorption spectra of ultra-small Cd-Se clusters: A computational study, J. Phys. Chem. C. 2020, Vol, 214, 12672 (https://doi.org.10.1021/acs.jpcc.0c00400)

Yizhi, L.; Sun. G.; Eltareb, A.; López, G.E.; Giovambattista, N.; Xu, L., Nuclear quantum effects on the thermodynamic response functions of a water-like monoatomic liquid,  Phys. Rev. Research 2020, 2, 013153. (https://doi.org.10.1039/C7CP08505B)

Ivana Radivojevic Jovanovic, Colleen M.B. Gallagher, Ramsey Salcedo, Wayne W. Lukens Jr., Benjamin P. Burton-Pye, Donna McGregor*, Lynn C. Francesconi*, Strategies for the photoreduction of Tc-99 pertechnetate to low valent Tc by Keggin polyoxometalates. Eur. J. Inorg. Chem. 2020, Vol 2020 (22), 2133 (https://doi.org/10,1002/ejic.202000170)

Shejla Pollozi, Ibrahim Hadad, Aanchal Tyagi, Pamela Mills and Donna McGregor*. Using Clickers in a modified form of Peer instruction in General Chemistry: A taxonomy and teaching methodology. 2019 in Active Learning in General Chemistry: Whole-Class Solutions. chapter 3. pages 35-53 (https://pubs.acs.org/doi/abs/10.1021/bk-2017-1270.ch005)

Burton‐Pye, B.P., Dembowski, M., Lukens, W.W., Jr., Cruz, A., Althour, A., Lopez, G.E., Salcedo, R., Gallagher, C.M.B., McGregor, D.* and Francesconi, L.C*. (2019), Synthesis and Characterization of Non‐Aqueous [TcxM-PW11O39]n- with M = O, N: Comparing TcV and TcVI in Metal Oxide Matrices. Eur. J. Inorg. Chem., 2019: 4826-4834. (https://doi.org.10.1002.ejic.201900864)

Frank, H; Joseph, W; McGregor, D., López, G.E.*, The electronic structures of Nickel-Palladium alloy clusters: A density functional theory study, Chem. Letters. 2018, Vol 47, No. 4, 2018, 458-460 (https://doi.org.10.1246/cl.171118)

Nguyen, B.; López, G.E.; Giovambattista, N., Nuclear quantum effects on the liquid-liquid phase transition of a water-like monoatomic liquid.  Phys. Chem. Chem. Phys. 2018, 20, 8210. (http://doi.org10.1039/c7cp08505b)

Melissa A. Deri, Pamela Mills, Donna McGregor*. Flipping the Classroom to Level the Playing Field: Enhancing Student Performance in General Chemistry. Journal of College Science Teaching. Vol. 47, No. 3, 2018, 68-77 (https://www.jstor.org/stable/44840517)

Melissa A. Deri, Pamela Mills and Donna McGregor.* Using Technology To Flip and Structure General Chemistry Courses at a Large Public University: Our Approach, Experience, and Outcomes. 2017, in Teaching and the Internet: The Application of Web Apps, Networking, and Online Tech for Chemistry Education. Chapter 5. pages 75-97 (https://pubs.acs.org/doi/abs/10.1021/bk-2017-1270.ch005)

Binh Nguyen, Anthony Cruz, Donna McGregor and Gustavo E Lopez*. Stability of Molecular Hydrogen: A Path Integral Monte Carlo Study, Physics Letters A, Volume 381, Issue 4, 30 January 2017, Pages 298-300 (https://doi.org/10.1016/j.physleta.2016.10.047)

Cruz, A.;, Sauane, M.; Lopez, G.E.; Structural and functional characterization of Interleukin-24 based on atomistic molecular modeling. Chem. Lett.  2016, 45, 327 (https://doi.org/10.1246/cl.151028)

Publications from 2010 - 2016

The gamma-butyrolactone receptors BulR1 and BulR2 of Streptomyces tsukubaensis: tacrolimus (FK506) and butyrolactone synthetases production control. Salehi-Najafabadi, Z.; Barreiro, C; Rodriguez-Garcia, A.; Cruz, A.; López, G.E.; Marin, J.F., Appl. Microbiol. Biotechnol. 2014, 98, 4919. 


Effect of surface corrugation on low temperature phases of adsorbed (p-H2)7. A quantum path integral Monte Carlo study. Cruz, A.; López, G.E., Phys. Lett. A, 2014, 378, 1375.


Quinoline-2-thiol Derivatives as Fluorescent Sensors for Metals, pH, and HNO. O’Connor, N.A.; López, G.E.; Cruz, A., Curr. Chem. Lett. 2014, 3,189.


Bis(Tetraethylammonium)fac-tribromotricarbonylrhenate(I) and –technetate(I). Stefan Mundwilere, Henrik Braband, Roger Alberto, Donna McGregor, Robertha C. Howell, Lynn C Francesconi., Inorg. Syntheses. 2014, 36, 154-159.

Insights into stabilization of the 99TcVO core for synthesis of 99TcVO compounds. Donna McGregor, Benjamin P. Burton-Pye, Wayne W. Lukens, Jr., Robertha C. Howell, Lynn C. Francesconi., Eur. J. Inorg. Chem. 2014, 6, 1082-1089.

Src activation by b-adrenoreceptors is a key switch for tumour metastasis, Armaiz-Pena, G.N.; Allen, J.K.; Cruz, Anthony; Villares, G.J.; Cruz, A.; Stone, R.L.; Nick, A.M.; Lin, Y.G.; Han, L.Y.; Mangala, L.S.; Villares, G.J.; Vivas-Mejias, P.; Rodriguez-Aguayo, C.; Nagaraja, A.S.; Gharpure, K.M.; Wu, Z.; English, R.D.; Soman, K.V.; Shazhad, M.M.K.; Zigler, M.; Deavers, M.T.; Zien, A.; Soldatos, T.G.; Jackson, D.B.; Wiktorowicz, J.E.; Torres-Lugo, M.; Young, T.; Geest, K.D.; Gallick, G.E.; Bar-Eli, M.; López-Berestein, G.; Cole, S.W.; López, G.E.; Lutgendorf, S.K.; Sood, A.K., Nature Comm. 2013, 4, 1403.


Using a reduced dimensionality model to compute the thermodynamic properties of dimeric polypeptides systems aggregates, López, G.E.; Cruz, A.; Sepulveda-Chernovy, M.; Torres-Lugo, M.; López-Garriga, J., J. Biol. Phys. 2012, 38, 383. 


Quantum thermodynamics of (H2)x@C60 [x=1-2]: A path integral Monte Carlo study, Cruz, A.; López, G.E., Phys. Lett. A 2012, 376, 1584.


Modeling non-aqueous proton wires tethered to helical-peptides: Biased proton transfer driven by helical dipoles, López, G.E., Colón, I.; Cruz, A.; Ghosh, S.; Nicholls S.B.; Viswanathan, U.; Auerbach, S.M.; Hardy, J.A., J. Phys. Chem. A 2012, 116, 1283.


99Tc and Re Incorporates into Metal Oxide Polyoxometalates: Oxidation State Stability elucidated by Electrochemistry and Theory. Donna McGregor, Benjamin P. Burton-Pye, Israel-Martyr Mbomekalle, Pablo A. Aparicio, Susanna, Romo,  Xavier Lopez, Josep M. Poblet, Lynn Francesconi., Inorg. Chem., 2012, 51 (16), pp 9017-9028.

The Design of a Mercury Free Apparatus for teaching the Ideal Gas Law PV = nRT. Donna McGregor, William V Sweeney, Pamela Mills., J. Chem. Educ., 2012, 89 (4), pp 509–512.

Bimetallic finite systems: Structure and thermodynamics of bimetallic nanostructures in two and three dimensions. Nieves, S.; Mo, E.; López, G.E., Mater. Chem. and Phys. 2011, 129, 580.

Photoreduction of 99Tc pertechnetate by nanometer-sized metal oxides: new strategies for formation and sequestration of low-valent technetium. Benjamin P. Burton-Pye, Ivana Radivojevic, Donna McGregor, Israel M. Mbomekalle, Wayne W. Lukens, Jr.4; Lynn C. Francesconi., J. Am. Chem. Soc., 2011, 133 (46), pp 18802–18815.

Synthesis, structure elucidation and redox properties of 99Tc complexes of lacunary Wells Dawson polyoxometalates: insights into molecular 99Tc – metal oxide interactions. Donna McGregor, Benjamin P. Burton-Pye, Robertha C. Howell, Israel M. Mbomekalle, Wayne W. Lukens, Jr., Fang Bian, Edward Mausolf, Frederic Poineau, Kenneth R Czerwinski, and Lynn C. Francesconi., Inorg. Chem., 2011, 50 (5), 1670–1681.

Surface Aided Replica Exchange Monte Carlo Algorithm:  Application to the prewetting transition. Nieves, S.; López, G.E., Mol. Phys. 2010, 108, 1539.

Investigation of New Strategies for the reduction of redox active radiometals Re-188/186 ad Tc-99m. B.P. Burton-Pye, D. McGregor, I.M. Mbomekalle, L.C. Francesconi., Nuclear Medicine and Biology, 2010, 37 (6), 687.

This page contains our publications since 2010. For a full list of all publications please visit the PUBLICATIONS ARCHIVE

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