Scientific Publications

AA Leonard, MAM, 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, Accepted (2020)

MAM, LO Jones, CH Borca, MA Ratner, GC Schatz, Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical ExcitationsJournal of Physical Chemistry A, Accepted (2020) 

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, 142, 10446 (2020)

K Jiang, MAM, Y Oueis, A Wasserman, Virial Relations in Density EmbeddingInternational Journal of Quantum Chemistry, e26204 (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, e26184 (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, 142, 3281 (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, 124, 3233 (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, 12, 4607 (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 TheoryJournal 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 dataFluid 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)