Scientific Publications

G Kang, KN Avanaki, MAM, 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, Accepted (2020)

K Jiang, MAM, Y Oueis, A Wasserman, ``Virial Relations in Density Embedding'', International Journal of Quantum Chemistry, Accepted (2020)

MAM, LO Jones, MA Ratner, GC Schatz ``Quantum Embedding for Materials Chemistry Based on Domain Separation and Open Subsystems'', International Journal of Quantum Chemistry, Accepted (2020)

LO Jones, MAM, GC Schatz, MA Ratner, ``Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences'', Journal of the American Chemical Society, Accepted (2020)

LO Jones, MAM, 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, Accepted (2020)

LO Jones, MAM, MA Ratner, GC Schatz, ``Control of Charge Carriers and Band Structure in 2D Monolayer Molybdenum Disulfide via Covalent Functionalization'', Applied Materials and Interfaces, Accepted (2020)

Y Wu, M Yang, TW Ueltschi, MAM, 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)

LO Jones, MAM, 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)

LO Jones, MAM, GC Schatz, MA Ratner, ``Molecular Junctions Inspired by Nature: Electrical Conduction Through Noncovalent Nanobelts'', Journal of Physical Chemistry B, 123, 8096 (2019)

CA Echeverry-Gonzales, CE Puerto Galvis, CH Borca, MAM, 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)

MAM, LO Jones, CH Borca, MA Ratner, GC Schatz, ``Domain Separation in Density Functional Theory'', Journal of Physical Chemistry A, 123, 4785 (2019) 

LO Jones, MAM, GC Schatz, MA Ratner, ``Charge Transport and Thermoelectric Properties of Carbon-Sulfide Nanobelts in Single-Molecule Sensors'', Chemistry of Materials, 31, 6506 (2019)

LO Jones, MAM, 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)

MAM, 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)

B Fu, MAM, 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)

MAM, 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)

MAM, 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)

MAM, ``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)

(MAM, ``Density Functional Cookbook'', Lecture notes.)

MAM, 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)

Y Yang, MAM, 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)

MAM, LX Chen, MA Ratner, GC Schatz, ``Sequential Double Excitations from Linear-response Time-Dependent Density Functional Theory", Journal of Chemical Physics 114, 204105 (2016)

MAM, 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)

(MAM, PhD Thesis, Purdue University, 2014: Theory of Density Functionals.)

MAM and A Wasserman, ``Time-dependent Electronic Populations in Fragment-based Time-dependent Density Functional Theory'', Journal of Chemical Theory and Computation 11, 3536 (2015)

MAM and A Wasserman, ``Non-analytic Spin-density Functionals'', Topics in Current Chemistry 365, 145 (2015)

MAM and A Wasserman, ``Derivative Discontinuities in Density-functional Theory'', Molecular Physics 112, 2997 (2014)

MAM and A Wasserman, ``Current Density Partitioning in Time-dependent Current Density Functional Theory'', Journal of Chemical Physics 140, 18A525 (2014)

MAM and A Wasserman, ``Integer Discontinuity of Density-functional Theory'', Physical Review A 49, 052506 (2014)

MAM, D Jensen, and A Wasserman, ``Fragment-based Time-dependent Density Functional Theory'', Physical Review Letters 111, 023001 (2013)

MAM, ``Action Formalism of Time-dependent Density-functional Theory'', Physical Review A 88, 022515 (2013)

MAM, ``Simple isotherm equations to fit type I adsorption data'', Fluid Phase Equilibria 337, 174 (2013)

MAM and A Wasserman, ``Partition density functional theory and its extension to the spin-polarized case'', Molecular Physics 111, 505 (2013)

(MAM, Senior Thesis, Universidad del Valle, Colombia, (2009): Modification Proposal to Fundamental Adsorption Models)

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)

MAM, and WH Lizcano-Valbuena, ``Modeling of the anode side of a direct methanol fuel cell with analytical solutions'', Electrochimica Acta 54, 1233 (2009)