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Publications since 2016

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), 687-688.

Publications prior to 2010

Molecular dynamic study dynamics of subtilisin Carlsberg in aqueous and nonqueous solvents, Cruz, A.; Ramirez, E.; Santana, A.; Barletta, G.; López, G.E., Molecular Simulations 2009, 35, 205.


Formation of an iron oxide bond in metal oxide nanoparticle: A Density Functional Theory study, López-Cruz, A.; López G.E., Mol. Phys. 2009, 107, 1799.


Study of magnesium diboride clusters using hybrid density functional theory, Ramirez, E., Santana, A., Cruz, A.; López, G.E., Research Lett. in Phys. 2008,Volume 2008, Article ID 879017, 4 pages.

Effects of active site mutations in Hemoglobin I from Lucina pectinata: A molecular dynamic study, Ramírez, E.; Cruz, A.; Uchima, L.; Santana, A.; López-Garriga, J.; López, G.E., Molecular Simulations 2008, 34, 715.


Computational model for the peptide-free conformation of class iI MHC proteins, Painter, C.; Cruz, A.; López, G.E.; Stern, L.J.; Zabala-Ruiz, Z., PLoS One 2008, 3 (6). (DOI: e2403 18545669)


.Electrochemistry and [60]fullerene displacement reactions of (dihapto-[60]fullerene) pentacarbonyl metal(0) (M = Cr, Mo, W), Elvin Igartúa-Nieves, Yessenia Ocasio-Delgado, María D. L. A. Torres-Castillo, Omar Rivera-Betancourt, José A. Rivera-Pagán, Diana Rodriguez, Gustavo E. López and José E. Cortés-Figueroa, Dalton Trans. 2007, 102, 1293.


Liquid-liquid equilibrium in model surfactant, Ramirez, E.; Santana, A; Cruz, A.; López, G.E., J. Chem. Phys. 2007 127, 224705.


Isotopic effect in the solid-liquid line of quantum clusters, Ramirez, E.; Lopez, G.E., Mol. Phys. 2007 105, 2399.


Molecular dynamics of surfactant protein C (SP-C): From single molecule to heptameric aggregates, Ramirez, E.; Santana, A.; Cruz, A.; López, G.E., Biophys. J. 2006, 90, 2698.


Influence of the lanthanide Ion and solution Conditions on formation of Lanthanide Wells-Dawson Poloxotungstates. Cheng Zang; Laurence Bensaid; Donna McGregor; Xikui Fang; Robertha C. Howell; Benjamin Burton-Pye; Qunhui Luo; Louis Todaro; Lynn Francesconi., Journal of Cluster Science, 2006, 17(2), 389.


Thermodynamics of the liquid states of surfactant, Villalobos,L. López-Álvarez Y., López, G.E. J. Chem. Phys. 2005, 122, 10422.


Critical behavior and capillarity condensation of methane in carbon nanotubes, Ortiz, V., López-Álvarez Y., López, G.E. Mol. Phys. 2005, 105, 2587.


Studies on the behavior of nanoconfined homopolymers with cyclic chain architecture, Maury-Evertsz J.R, López, G.E., J. Chem. Phys. 2005, 123, 321.


Synthesis of a cluster containing Eu(III) a2-P2W17O6110- and preliminary luminescence experiments. Zhang, Cheng; Howell, Robertha C.; McGregor, Donna; Bensaid, Laurence; Rahyab, Seyar; Nayshtut, Michael; Lekperic, Safet; Francesconi, Lynn C., Competes Rendus Chimie, 2005,  8(6-7), 1035-1044.


Effects of branching and confinement on star-branched polymeric systems, Maury-Evertsz J.R, Estevéz, L.A., López, G.E., J. Chem. Phys. 2004, 121, 8652.

Lopez Group publications prior to 2004

Parallel tempering-cavity bias algorithm in the Gibbs ensemble; Ortiz, V.; Maury-Evertsz J.; López, G.E., Chem. Phys. Lett. 2003, 358, 131.


Exploring repulsive interactions in a model helical peptide: A parallel tempering Monte Carlo study; Ocasio, M., Maury-Evertsz J.R., Pastrana-Ríos, B., López, G.E., J. Chem. Phys. 2003, 119, 9274.


Fourier path integral Monte Carlo in the grand canonical ensemble, López, G.E., J. Chem. Phys. 2003, 119, 9274.


Equilibrium properties of confined single-chain homopolymers, Maury-Evertsz J.R, Estevéz, L.A., López, G.E., J. Chem. Phys. 2003, 119, 9925.


Efficient algorithm in the gran canonical ensemble: Constructing adsorption isotherms, Boodoosing, G.L.; López, G.E., Mol. Simulations 2002, 28, 273.  


Fourier path-integral Monte Carlo study of a two-dimensional model quantum monolayer, Ortiz, V., López, G.E., Mol. Phys. 2002, 100, 1003. 


Solid-liquid phase diagrams the water octamer, Ocasio, M.; López, G.E., Chem. Phys. Lett. 2002, 356, 168. 


Quantum effects in the phase diagram of Ne13 and para-(H2)13. López, G.E., J. Chem. Phys. 2002, 117, 2225.


Density functional studies of cation-water complexes, Vicens, M.C.; López, G.E., J. Comp. Chem. 2000, 21, 63.


Phase transitions of alloy clusters adsorbed on model surfaces, Ocasio, M.; López, G.E., J. Chem. Phys. 2000, 112, 3339.


Applying the J-walking algorithm to distribution function theory: Adsorption isotherms for atomic monolayers, Nadal, L.; López, G.E., Mol. Phys. 2000, 98, 905.


Computational study of order-disorder transitions in alloy clusters using the isothermal-isobaric ensemble, Vicens, M.C.; López, G.E., Phys Rev. A 2000, 62, 33203.


Computation of adsorption isotherms for benzene, toluene, and p-xylene in heulandite zeolite, Laboy, M.; Santiago, I; López, G.E., Ind. & Eng. Chemistry Research 1999, 38, 4938.


Determination of the structure and stability of water clusters using temperature dependent techniques, Quintana, I.M.; Ortiz, W.; López, G.E., Chem. Phys. Lett. 1998, 282, 429.


Classical Monte Carlo study of phase transitions in rare gas clusters adsorbed on model surfaces, Matos Y.N.; López, G.E., J. Chem. Phys. 1998, 109, 1141.


Extending the J-walking Monte Carlo algorithm to the isothermal-isobaric ensemble: Solid-liquid equilibrium in clusters, Ortiz, W.; Perlloni, A.; López, G.E., Chem. Phys. Lett. 1998, 298, 66.


Exploring the variation in the structure of 13-atom alloy clusters as a function of atom size and interaction energies, Nieves, M; Quintana, I; López, G.E. Microchem. J. 1997, 55, 254.


Phase transitions in molecular clusters, Acevedo, A.J.; Caballero, L.M.; López, G.E., J. Chem. Phys. 1997, 106, 7257.


Structure and thermodynamics of molecular nitrogen clusters, Rodriguez, I.; Acevedo, A.J.; López. G. E., Mol. Phys. 1997, 90, 943.


Quantum dissociation dynamics of H2 and D2 on a Ni13 cluster, Álvarez, Y.L.; López, G.E.; Cruz, A.J., J. Chem. Phys. 1997,107, 1420.


The dynamics of matrix trapping: I. Deposition of a pure argon matrix, Cruz, A.J.; López, G.E. J. Chem. Phys. 1996, 104, 4294.


The dynamics of matrix trapping: II. Simple spherical species trapped in a rare gas matrix, Cruz, A.J.; López, G.E. J. Chem. Phys. 1996, 104, 4301. 


Study of the solid-liquid transition in Ar55 using the J-walking Monte Carlo method, López, G.E., J. Chem. Phys. 1996, 104, 6650.


The electronic structure of weakly bound systems: I. Rare gas bimolecular cations, López, G.E. J. Comp. Chem. 1995, 16, 758.


The electronic structure of weakly bound systems: II. (NeX)+ and (ArX)+ (X = H2O, HCl, HF) bimolecular cations, López, G.E. J. Comp. Chem. 1995, 16, 768.


Monte Carlo studies of heat capacity anomalies in two-dimensional nanoclusters, Rivera, Y.; Weber, D.C.; López, G.E. J. Chem. Phys. 1995, 103, 10627.


Study of the heat capacity anomalies in bimetallic clusters using J-walking Monte Carlo methods, López, G.E.; Freeman, D.L.J J. Chem. Phys. 1993, 98, 1428.


Gibbs free energies for formation of argon clusters adsorbed on graphite, Strozak, M.A.; López, G.E.; Freeman, D.L. J. Chem. Phys. 1992, 97, 4445.