Semiconductors, Modeling and Simulation: We are interested in investigating frontier properties of semiconductors of any dimensionality from physical and chemical perspectives. We utilize models, band structure simulations, and machine learning to examine these, with an emphasis on excitonics and quantum photonics. Our work also concerns interactions with light and plasmons. Of particular interest are two-dimensional materials, metal oxides/chalcogenides, surfaces, and organic semiconductors. We collaborate with experimental groups at MSU and other universities to support measurement interpretation and discover advanced and transformative functionalities.
Iron-Sulfur Clusters and Polynuclear Transition Metal Complexes (PTMCs): Iron sulfur clusters are ubiquitous in nature and participate in numerous biochemical reactions that to-date are not well-understood. These clusters tend to be antiferromagnetic and are not straightforward to simulate with electronic structure methods, due to their strongly correlated characters. Our work here aims at predicting properties of relevance to mechanism discovery, magnetic spectroscopy, EPR, ENDOR, and related dynamical techniques. We combine spin-models with electronic structure calculations to identify the role of ligands in biochemical reactions. Additionally, we use our experience with iron clusters to study synthetic PTMCs inspired by nature and that show promise in the generation of ammonia from dinitrogen, which is critical to agriculture and the energy economy.
Quantum Information Science (QIS): This is an exciting growing field in science and engineering that is transforming different areas of society. Our interest here concerns the study of theoretical quantum models and the interaction of quantum light with matter. Entangled systems, their coherence, and interplay with semiconductor impurities and molecular/atomic states are critical targets of our work. On the algorithmic side, we are interested in discovering/developing algorithms for scientific applications of static and time-dependent electronic structure theory, especially to understand the physical aspects of quantum systems, that are relevant to information processing, and their many-body nature. The Mosquera lab has developed its own advanced theoretical methods to approach these problems at the frontiers of science.
>>Publications:
63. R Samajdar, M Meigooni, H Yang, J Li, X Liu, NE Jackson, MA Mosquera, E Tajkhorshid, CM Schroeder, Secondary structure determines electron transport in peptides, bioRxiv, 2024.02. 18.578245 (2024)
62. D McGlamery, C McDaniel, D Ladd, Y Ha, MA Mosquera, MT Mock, NP Stadie, Halide-Free Synthesis of Metastable Graphitic BC3, Chemical Science, Accepted (2024)
61. H Yang, MB Ho, MN Lundahl, MA Mosquera, WE Broderick, JB Broderick, BM Hoffman, ENDOR Spectroscopy Reveals the ‘Free’ 5′-deoxyadenosyl Radical in a Radical SAM Enzyme Active Site Actually is Chaperoned by Close Interaction with the Methionine-Bound [4Fe-4S]2+ Cluster, Journal of the American Chemical Society, 35, 10009 (2024)
60. A Navarro-Huerta, DA Hall, J Blahut, V Gómez-Vidales, SJ Teat, JM Marmolejo-Tejada, MA Mosquera, B Rodríguez-Molina, The Influence of Internal Molecular Motions in the Photothermal Conversion Effect of Charge-Transfer Cocrystals, Chemistry of Materials, 35, 10009 (2023)
59. E Lee, KP Dhakal, H Song, H Choi, T-M Chung, S Oh, HY Jeon, JM Marmolejo-Tejada, MA Mosquera, DL Duong, K Kang, J Kim, Anomalous Temperature and Polarization Dependences of Photoluminescence of Metal-Organic Chemical Vapor Deposition-Grown GeSe2, Advanced Optical Materials, 2301355 (2023)
58. MA Mosquera, Second Response Theory: A Theoretical Formalism for the Propagation of Quantum Superpositions, Electronic Structure, 5, 045001 (2023)
57. RJ Jodts, M Wittkop, MB Ho, WE Broderick, JB Broderick, BM Hoffman, MA Mosquera, Computational Description of Alkylated Iron-Sulfur Organometallic Clusters, Journal of the American Chemical Society, 145, 13879 (2023)
56. S Poudel, JM Marmolejo-Tejada, JE Roll, MA Mosquera, S Barraza-Lopez, Creating a Three-Dimensional Intrinsic Electric Dipole on Rotated CrI3 Bilayers, Physical Review B, 107, 195128 (2023)
55. M Wittkop, JM Marmolejo-Tejada, MA Mosquera, Multichromatic Quantum Superpositions in Entangled Two-Photon Absorption Spectroscopy, Organic Electronics, 120, 106868 (2023)
54. Y Wang, H Wu, LO Jones, MA Mosquera, CL Stern, GC Schatz, JF Stoddart, Color-Tunable Upconversion-Emission Switch Based on Cocrystal-to-Cocrystal Transformation, Journal of the American Chemical Society, 145, 1855 (2023)
53. G Jacobson, JM Marmolejo-Tejada, MA Mosquera, Cluster Amplitudes and Their Interplay with Self-Consistency in Density Functional Methods, ChemPhysChem, 24, e202200592 (2023)
52. MA Mosquera, Excited-State Response Theory Within the Context of the Coupled-Cluster Theory, Physical Review A, 106, 052805 (2022)
51. JM Marmolejo-Tejada, JE Roll, SP Poudel, S Barraza-Lopez, MA Mosquera, Slippery Paraelectric Transition Metal Dichalcogenide Bilayers, Nano Letters, 22, 7984 (2022)
50. MA Mosquera, JM Marmolejo-Tejada, NJ Borys, Theoretical Quantum Model of Two-Dimensional Propagating Plexcitons, Journal of Chemical Physics, 157, 124103 (2022)
49. JM Marmolejo-Tejada, MA Mosquera, Thermal Properties of Single-Layer MoS2-WS2 Alloys Enabled by Machine-Learned Interatomic Potentials, Chemical Communications, 58, 6902 (2022)
48. JM Marmolejo-Tejada, JP Fix, P Kung, NJ Borys, MA Mosquera, Theoretical Analysis of the Nanoscale Composition, Tip-Enhanced Raman Spectroscopy, and Electronic Properties of Alloys in 2D MoS2-WS2 Heterostructures, Journal of Physical Chemistry C, 126, 9099 (2022)
47. Y Chen, LO Jones, TL Lee, A Das, MA Mosquera, DT Keane, GC Schatz, MJ Bedzyk, Atomic-Site-Specific Surface Valence-Band Structure from X-Ray Standing-Wave Excited Photoemission, Physical Review Letters, 128, 206801 (2022)
46. M Lundahl, R Sarksian, H Yang, R Jodts, A Pagnier, D Smith, MA Mosquera, W van der Donk, B Hoffman, W Broderick, J Broderick, Mechanism of Radical S-Adenosyl-L-methionine Adenosylation: Radical Intermediates and the Catalytic Competence of the 5′-Deoxyadenosyl Radical, Journal of the American Chemical Society, 144, 5087 (2022)
45. L Bao, LO Jones, AM Garrote Canas, Y Yan, CM Pas, MJ Hardie, MA Mosquera, GC Schatz, NN Sergeeva, Multipurpose Made Colorimetric Materials for Amines, pH Change and Metal Ion Detection, RSC Advances, 12, 2684 (2022)
44. MA Mosquera, Density Functional Calculations Based on the Exponential Ansatz, Journal of Physical Chemistry A, 125, 8751–8763 (2021)
43. CJ Zeman IV, SM Kielar, LO Jones, MA Mosquera, GC Schatz, Investigation of p-Type Doping in β-and κ-Ga2O3, Journal of Alloys and Compounds, 877, 160227 (2021)
42. MA Mosquera, LO Jones, G Kang, MA Ratner, GC Schatz, Second Linear Response Theory and the Analytic Calculation of Excited-State Properties, Journal of Physical Chemistry A, 125, 1093 (2021)
41. D McGlamery, AA Baker, YS Liu, MA Mosquera, NP Stadie, Phonon Dispersion Relation of Bulk Boron-Doped Graphitic Carbon, Journal of Physical Chemistry C, 124, 23027 (2020)
Postdoc/PhD/Undergrad.-Era Papers (below):
40. Y Wang, H Wu, P Li, S Chen, LO Jones, MA Mosquera, L Zhang, K Cai, H Chen, X-Y Chen, CL Stern, MR Wasielewski, MA Ratner, GC Schatz, JF Stoddart, Two-Photon Excited Deep-Red and Near-Infrared Emissive Organic Co-Crystals, Nature Communications, 11, 1 (2020)
39. LO Jones, MA Mosquera, Y Jiang, EA Weiss, GC Schatz, MA Ratner, Thermodynamics and Mechanism of a Photocatalyzed Stereoselective [2+ 2] Cycloaddition on a CdSe Quantum Dot, Journal of the American Chemical Society, 142, 15488 (2020)
38. JV Accardo, ER McClure, MA Mosquera, JA Kalow, Using Visible Light to Tune Boronic Acid–ester Equilibria, Journal of the American Chemical Society, 142, 19969 (2020)
37. Q Li, MA Mosquera, LO Jones, A Parakh, J Chai, R Jin, GC Schatz, XW Gu, Pressure-Induced Optical Transitions in Metal Nanoclusters, ACS Nano, 14, 11888 (2020)
36. LO Jones, MA Mosquera, GC Schatz, TJ Marks, MA Ratner, Atom Vacancies and Electronic Transmission Stark Effects in Boron Nanoflake Junctions, Journal of Materials Chemistry C, 8, 15208 (2020)
35. AA Leonard, MA Mosquera, LO Jones, Z Cai, TJ Fauvell, MS Kirschner, DJ Gosztola, GC Schatz, RD Schaller, L Yu, LX Chen, Photophysical Implications of Ring Fusion, Linker Length, and Twisting Angle in a Series of Perylenediimide-Thienoacene Dimers, Chemical Science, 11, 7133 (2020)
34. MA Mosquera, LO Jones, CH Borca, MA Ratner, GC Schatz, Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations, Journal of Physical Chemistry A, 124, 5954 (2020)
33. G Kang, KN Avanaki, MA Mosquera, RK Burdick, JP Villabona-Monsalve, T Goodson III, GC Schatz, Efficient Modeling of Organic Chromophores for Entangled Two-Photon Absorption, Journal of the American Chemical Society, 142, 10446 (2020)
32. K Jiang, MA Mosquera, Y Oueis, A Wasserman, Virial Relations in Density Embedding, International Journal of Quantum Chemistry, 120, e26204 (2020)
31. MA Mosquera, LO Jones, MA Ratner, GC Schatz, Quantum Embedding for Materials Chemistry Based on Domain Separation and Open Subsystems, International Journal of Quantum Chemistry, 120, e26184 (2020)
30. LO Jones, MA Mosquera, GC Schatz, MA Ratner, Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences, Journal of the American Chemical Society, 142, 3281 (2020)
29. LO Jones, MA Mosquera, MA Ratner, GC Schatz, Orbital Control and Coherent Charge Transport in Transition Metal Pt(II)-Pt(II) Lantern Complexes in Molecular Junctions, Journal of Physical Chemistry C, 124, 3233 (2020)
28. LO Jones, MA Mosquera, MA Ratner, GC Schatz, Control of Charge Carriers and Band Structure in 2D Monolayer Molybdenum Disulfide via Covalent Functionalization, Applied Materials and Interfaces, 12, 4607 (2020)
27. Y Wu, M Yang, TW Ueltschi, MA Mosquera, Z Chen, GC Schatz, RP Van Duyne, SERS Study of the Mechanism of Plasmon-Driven Hot Electron Transfer Between Gold Nanoparticles and PCBM, Journal of Physical Chemistry C, 123, 29908 (2019)
26. LO Jones, MA Mosquera, B Fu, GC Schatz, TJ Marks, MA Ratner, Quantum Interference and Substantial Properties Tuning in Conjugated Z-Ortho-Regio-Resistive Organic (ZORRO) Junctions, Nano Letters, 19, 8956 (2019)
25. LO Jones, MA Mosquera, GC Schatz, MA Ratner, Molecular Junctions Inspired by Nature: Electrical Conduction Through Noncovalent Nanobelts, Journal of Physical Chemistry B, 123, 8096 (2019)
24. CA Echeverry-Gonzales, CE Puerto Galvis, CH Borca, MA Mosquera, AF Luis-Robles, Kouznetsov V, Optimization of the Synthesis of Quinoline-Based Neutral Cyclometalated Iridium Complexes via Microwave Irradiation: Design of Light-Harvesting and Emitting Complexes Using Bulky Quinolines, Organic Chemistry Frontiers, 6, 3374 (2019)
23. MA Mosquera, LO Jones, CH Borca, MA Ratner, GC Schatz, Domain Separation in Density Functional Theory, Journal of Physical Chemistry A, 123, 4785 (2019)
22. LO Jones, MA Mosquera, GC Schatz, MA Ratner, Charge Transport and Thermoelectric Properties of Carbon-Sulfide Nanobelts in Single-Molecule Sensors, Chemistry of Materials, 31, 6506 (2019)
21. LO Jones, MA Mosquera, B Fu, GC Schatz, MA Ratner, TJ Marks, Germanium Fluoride Nanocages as Optically Transparent n-Type Materials and their Endohedral Metallofullerene Derivatives, Journal of the American Chemical Society, 141, 1672 (2019)
20. MA Mosquera, LO Jones, MA Ratner, GC Schatz, Development of Formalisms Based on Locally Coupled Open Subsystems for Calculations in Molecular Electronic Structure and Dynamics, Physical Review A, 92, 062505 (2018)
19. B Fu, MA Mosquera, GC Schatz, MA Ratner, L-Y Hsu, Photo-Induced Anomalous Coulomb Blockade and the Role of Triplet States in Electron Transport through an Irradiated Molecular Transistor, Nano Letters, 18, 5015 (2018)
18. MA Mosquera, MA Ratner, GC Schatz, Locally Coupled Open Subsystems: A Formalism for Affordable Electronic Structure Calculations Featuring Fractional Charges and Size Consistency, Journal of Chemical Physics, 149, 034105 (2018)
17. MA Mosquera, B Fu, K Kohlstedt, GC Schatz, MA Ratner, Wavefunctions, Density Functionals, and Artificial Intelligence for Energy and Materials Research: Future Prospects and Challenges, ACS Energy Letters, 3, 155 (2018)
16. MA Mosquera, Support for the Existence of Invertible Maps Between Electronic Densities and Non-Analytic 1-Body External Potentials in Non-Relativistic Time-Dependent Quantum Mechanics”, Journal of Chemical Physics, 147, 134110 (2017)
(MA Mosquera, “Density Functional Cookbook”, Lecture notes.)
15. MA Mosquera, NE Jackson, T Fauvell, MSJ Kelley, LX Chen, GC Schatz, MA Ratner, Exciton Absorption Spectra by Linear Response Methods: Application to Conjugated Polymers, Journal of the American Chemical Society, 139, 3728 (2017)
14. Y Yang, MA Mosquera, K Skinner, AE Becerra, VA Shamamian, GC Schatz, MA Ratner, TJ Marks, Electronic Structure and Potential Reactivity of Silaaromatic Molecules, Journal of Physical Chemistry A, 120, 9476 (2016)
13. MA Mosquera, LX Chen, MA Ratner, GC Schatz, Sequential Double Excitations from Linear-response Time-Dependent Density Functional Theory, Journal of Chemical Physics, 114, 204105 (2016)
12. MA Mosquera, CH Borca, MA Ratner, GC Schatz, Connection Between Hybrid Functionals and Importance of the Local Density Approximation, Journal of Physical Chemistry A, 120, 1605 (2016)
(MA Mosquera, PhD Thesis, Purdue University, 2014: Theory of Density Functionals.)
11. MA Mosquera and A Wasserman, Time-dependent Electronic Populations in Fragment-based Time-dependent Density Functional Theory, Journal of Chemical Theory and Computation, 11, 3536 (2015)
10. MA Mosquera and A Wasserman, Non-analytic Spin-density Functionals, Topics in Current Chemistry, 365, 145 (2015)
9. MA Mosquera and A Wasserman, Derivative Discontinuities in Density-functional Theory, Molecular Physics, 112, 2997 (2014)
8. MA Mosquera and A Wasserman, Current Density Partitioning in Time-dependent Current Density Functional Theory, Journal of Chemical Physics, 140, 18A525 (2014)
7. MA Mosquera and A Wasserman, Integer Discontinuity of Density-functional Theory, Physical Review A, 49, 052506 (2014)
6. MA Mosquera, D Jensen, and A Wasserman, Fragment-based Time-Dependent Density Functional Theory, Physical Review Letters, 111, 023001 (2013)
5. MA Mosquera, Action Formalism of Time-dependent Density-functional Theory, Physical Review A, 88, 022515 (2013)
4. MA Mosquera, Simple isotherm equations to fit type I adsorption data, Fluid Phase Equilibria, 337, 174 (2013)
3. MA Mosquera and A Wasserman, Partition density functional theory and its extension to the spin-polarized case, Molecular Physics, 111, 505 (2013)
(MA Mosquera, Senior Thesis, Universidad del Valle, Colombia, (2009): Modification Proposal to Fundamental Adsorption Models)
2. M Llano-Restrepo, and MAM, Accurate correlation, thermochemistry, and structural interpretation of equilibrium adsorption isotherms of water vapor in zeolite 3A by means of a generalized statistical thermodynamic adsorption model, Fluid Phase Equilibria, 283, 73 (2009)
1. MA Mosquera, and WH Lizcano-Valbuena, Modeling of the anode side of a direct methanol fuel cell with analytical solutions, Electrochimica Acta, 54, 1233 (2009)