Publications
62.
K. Batzinger, Q. Zhou, X. Ye, E. Borguet, S. Xiao, M. Smeu, “Steric effects on single-molecule conductance in flat-lying phenanthrene,” Chem. Eur. J. accepted (2024). DOI: 10.1002/chem.202400422
61.
R.N. Gontijo, N. Bunker, S.L. Graiser, X. Ding, M. Smeu, A.L. Elías, “Resonant Raman Scattering Study of Strain and Defects in Chemical Vapor Deposition Grown MoS2 Monolayers,” Small, 2024, 2310685 (2024). DOI: 10.1002/smll.202310685
60.
S. Brennan, M. Smeu, “Voltage Prediction of Vanadium Redox Flow Batteries from First Principles,” J. Phys.: Condens. Matter 36, 175201 (2024). DOI: 10.1088/1361-648X/ad201b
59.
K. Batzinger, D. Liepinya, M. Smeu, “A computational study of electron transport in dynamic tetrahydrofuran and ethylene carbonate solvents on a Ca metal anode,” Phys. Chem. Chem. Phys 26, 5218-5225 (2024). DOI: 10.1039/D3CP04113A
58.
K. Batzinger, M. Smeu, “A computational investigation of electron transport in defected Cu thin films,” Comput. Mat. Sci. 233, 112731 (2024). DOI: 10.1016/j.commatsci.2023.112731
57.
P. Yasini, S. Shepard, M. Smeu, E. Borguet, “Modulation of Charge Transport through Single Molecules Induced by Solvent-Stabilized Intramolecular Charge Transfer,” J. Phys. Chem. B 127, 9771–9780 (2023). DOI: 10.1021/acs.jpcb.3c03576
56.
P.A. Chando, S. Chen, J.M. Shellhamer, E. Wall, X. Wang, R. Schuarca, M. Smeu, and I.D. Hosein, “Exploring Calcium Manganese Oxide as a Promising Cathode Material for Calcium-Ion Batteries,” Chem. Mater. 35, 8371–8381 (2023). DOI: 10.1021/acs.chemmater.3c00659
55.
A.L. Jadhav. T. Juran, M. Kim, A. Bruck, B. Hawkins, J. Gallaway, M. Smeu, R. Messinger, “Reversible Electrochemical Anionic Redox in Rechargeable Multivalent-Ion Batteries,” J. Am. Chem. Soc. Accepted (2023). DOI: 10.1021/jacs.3c02542
54.
M.D.H.C. Peiris, S. Brennan, D. Liepinya, H. Liu, M. Smeu, “Computational determination of the solvation structure of LiBF4 and LiPF6 salts in battery electrolytes,” Colloids Surf. 674, 131831 (2023). DOI: 10.1016/j.colsurfa.2023.131831
53.
M. Woodcox, J. Young, M. Smeu, “Modified Born method for modeling melting temperature using ab initio molecular dynamics,” J. Phys.: Condens. Matter 35, 365901 (2023). DOI: 10.1088/1361-648X/acdb25
52.
G. Gudavalli , M. Nepal , J. Young , M. Smeu, T. Dhakal, “Effect of a Ti Layer on the Growth of Binder-Free Carbon Nanotubes on Cu Foil and their Performance as Lithium Ion Battery Anodes,” Energy Adv. Accepted (2023). DOI: 10.1039/D3YA00212H
51.
K. Batzinger, M. Smeu, “Electron passivation in CaF2 on calcium metal anodes ,” Phys. Chem. Chem. Phys. 24, 29579-29585 (2022). DOI: 10.1039/D2CP02274E
50.
J. Wang, G. Hoteling, R. Shepard, M. Wahila, F. Wang, M. Smeu, H. Liu, “Reaction Mechanism of Na-Ion Deintercalation in Na2CoSiO4,” J. Phys. Chem. C 126, 16983–16992 (2022). DOI: 10.1021/acs.jpcc.2c05314
49.
K. Sandagiripathira, M.A. Moghaddasi, R. Shepard, M. Smeu, “Investigating the role of structural water on the electrochemical properties of α-V2O5 through density functional theory,” Phys. Chem. Chem. Phys. 24, 24271–24280 (2022). DOI: 10.1039/D1CP05291H
48.
G.M de Souza, J.G. da Silva Filho, M. Smeu, E.C. Girão, H. Guo, A. Saraiva-Souza, “Nitrogenated Holey Graphene (C2N-h2D): An excellent sensor for neurotransmitter amino acids,” Appl. Surf. Sci. 606, 154740 (2022). DOI: 10.1016/j.apsusc.2022.154740
47.
R. Shepard, S. Brennan, T.R. Juran, J. Young, M. Smeu, “Ab initio determination of a simultaneous dual-ion charging mechanism for Ni0.25Mn0.75O2 through redox reactions of Ni2+/Ni4+ and O2−/O−,” J. Mater. Chem. A, 10, 18916–18927 (2022). DOI: 10.1039/D2TA03938A
46.
M. Woodcox, M. Smeu, “Atomistic Modeling to Predict and Improve the Strength of Doped Sn-Cu Solder Interfaces,” J. Microelectron. Electron. Packag. 19, 95-100 (2022). DOI: 10.4071/imaps.1803272
45.
N. D. Bamberger, D. Dyer, K. N. Parida, T. H. El-Assaad, D. Pursell, D. V. McGrath, M. Smeu, O. L. A. Monti, “Beyond Simple Structure–Function Relationships: The Interplay of Geometry, Electronic Structure, and Molecule/Electrode Coupling in Single-Molecule Junctions,” J. Phys. Chem. C 126, 6653-6661 (2022). DOI: 10.1021/acs.jpcc.2c00761
44.
D. Liepinya, R. Shepard, M. Smeu, "2D Ni0.25Mn0.75O2: a High-Performance Cathode for Multivalent Ion Batteries," Comput. Mat. Sci. 202, 110948 (2022). DOI: 10.1016/j.commatsci.2021.110948
43.
M. Woodcox, R. Shepard, M. Smeu, "First principles investigation into the interwoven nature of voltage and mechanical properties of the LixNMC-811 cathode," J. Power Sources. 516, 230620 (2021). DOI: 10.1016/j.jpowsour.2021.230620
42.
M. Smeu, O. L. A. Monti, D. V. McGrath, "Phenalenyls as tunable excellent molecular conductors and switchable spin filters," Phys. Chem. Chem. Phys. 23, 24106-24110 (2021). DOI: 10.1039/D1CP04037E
41.
D. Liepinya, M. Smeu, "A Computational Comparison of Ether and Ester Electrolyte Stability on a Ca Metal Anode," Energy Material Advances 2021, 9769347 (2021). DOI: 10.34133/2021/9769347
40.
J. A. Young, M. Smeu, "Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid-Electrolyte Interphase," Adv. Theory Simul. 4, 2100018 (2021). DOI: 10.1002/adts.202100018
39.
M. Woodcox, M. Smeu, "Ab Initio Investigation of the Elastic Properties of CaxSn1−x Alloys for Use As Battery Anodes," J. Electrochem. En. Conv. Stor. 18, 040903 (2021). DOI: 10.1115/1.4051210
38.
M. Smeu, K. Leung, "Electron leakage through heterogeneous LiF on lithium-metal battery anodes," Phys. Chem. Chem. Phys. 23, 3214-3218 (2021). DOI: 10.1039/D0CP06310J
37.
J. A. Ivie, N. D. Bamberger, K. N. Parida, S. Shepard, D. Dyer, A. Saraiva-Souza, R. Himmelhuber, D. V. McGrath, M. Smeu, O. L. A. Monti, "Correlated Energy-Level Alignment Effects Determine Substituent-Tuned Single-Molecule Conductance," ACS Appl. Mater. Interfaces 13, 4267-4277 (2021). DOI: 10.1021/acsami.0c19404
36.
M. Woodcox, J. Young, M. Smeu, “Ab initio investigation of the temperature-dependent elastic properties of Bi, Te and Cu,” J. Phys.: Condens. Matter 32, 485902 (2020). DOI: 10.1088/1361-648X/ababdf
35.
R. Shepard, M. Smeu, “Ab initio investigation of α- and ζ-V2O5 for beyond lithium ion battery cathodes,” J. Power Sources 472, 228096 (2020). DOI: 10.1016/j.jpowsour.2020.228096
34.
P. Yasini, S. Shepard, T. Albrecht, M. Smeu, E. Borguet, “Combined Impact of Denticity and Orientation on Molecular-Scale Charge Transport,” J. Phys. Chem. C 124, 9460-9469 (2020). DOI: 10.1021/acs.jpcc.9b10566
33.
A. Saraiva-Souza, M. Smeu, H. Guo, “Reassessing destructive quantum interference in azulene-based devices,” Phys. Chem. Chem. Phys. 22, 3653-3660 (2020). DOI: 10.1039/C9CP06159B
32.
M. Woodcox, J. Young, M. Smeu, “Ab initio investigation of the elastic properties of bismuth-based alloys,” Phys. Rev. B, 100, 104105 (2019). DOI: 10.1103/PhysRevB.100.104105
31.
T. R. Juran, M. Smeu, “TiSe2 cathode for beyond Li-ion batteries,” J. Power Sources, 436, 226813 (2019). DOI: 10.1016/j.jpowsour.2019.226813
30.
M. Li, M. Smeu, “Atomistic simulation of the structural and conductance evolution of Au break junctions,” Comput. Mat. Sci. 164, 147-152 (2019). DOI: 10.1016/j.commatsci.2019.04.013
29.
S. Shepard, M. Smeu, “First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals,” J. Chem. Phys. 150, 154702 (2019). DOI: 10.1063/1.5046855
28.
J. Young, P. Kulick, T. Juran, M. Smeu, “Comparative Study of Ethylene Carbonate-Based Electrolyte Decomposition at Li, Ca, and Al Anode Interfaces,” ACS Appl. Energy Mater. 2, 1676-1684 (2019). DOI: 10.1021/acsaem.8b01707
27.
R. Shepard, S. Shepard, M. Smeu, “Ab-initio investigation into the physisorption of noble gases on graphene,” Surf. Sci. 682, 38-42 (2019). DOI: 10.1016/j.susc.2018.10.018
26.
A. Saraiva-Souza, M. Smeu, J. G. da Silva Filho, E. C. Girão, H. Guo, “Spin Negative Differential Resistance in Zigzag Graphene Nanoribbons with Side-Attached Porphine Molecule,” J. Phys. Chem. C 122, 15911-15921 (2018). DOI: 10.1021/acs.jpcc.8b04633
25.
J. Young, M. Smeu, “Ethylene Carbonate-Based Electrolyte Decomposition and Solid-Electrolyte Interphase Formation on Ca Metal Anodes,” J. Phys. Chem. Lett., 9, 3295-3300 (2018). DOI: 10.1021/acs.jpclett.8b01261
24.
L. Liu, J. Young, M. Smeu, P. S. Halasyamani, “Ba4B8TeO19: A UV Nonlinear Optical Material,” Inorg. Chem. 57, 4771-4776 (2018). DOI: 10.1021/acs.inorgchem.8b00510
23.
T. R. Juran, J. Young, M. Smeu, “Density Functional Theory Modeling of MnO2 Polymorphs as Cathodes for Multivalent Ion Batteries,” J. Phys. Chem. C 122, 8788-8795 (2018). DOI: 10.1021/acs.jpcc.8b00918
22.
S. Shepard, M. Smeu, “Ab initio study of structural and electronic properties of copper and nickel tungstate,” Comput. Mat. Sci. 143, 301-307 (2018). DOI: 10.1016/j.commatsci.2017.11.021
21.
A. Saraiva-Souza, M. Smeu, J. G. da Silva Filho, E. C. Girão, H. Guo “Tuning the electronic and quantum transport properties of nitrogenated holey graphene nanoribbons,” J. Mat. Chem. C 5, 11856-11866 (2017). DOI: 10.1039/C7TC03424E
20.
T. R. Juran, M. Smeu, “Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode.” Phys. Chem. Chem. Phys. 19, 20684-20690 (2017). DOI: 10.1039/C7CP03378H
19.
M. Smeu, M. S. Hossain, Z. Wang, V. Timoshevskii, K. H. Bevan, K. Zaghib, “Theoretical investigation of Chevrel phase materials for cathodes accommodating Ca2+ ions,” J. Power Sources 306, 431-436 (2016). DOI: 10.1016/j.jpowsour.2015.12.009
18.
A. Saraiva-Souza, M. Smeu, L. Zhang, M. A. Ratner, H. Guo, “Two-Dimensional Gamma-Graphyne Suspended on Si(111): A Hybrid Device,” J. Phys. Chem. C 120, 4605-4611 (2016). DOI: 10.1021/acs.jpcc.5b11235
17.
Z. Li, M. Smeu, A. Rives, V. Maraval, R. Chauvin, M. A. Ratner, E. Borguet, “Towards graphyne molecular electronics,” Nat. Commun. 6, 6321 (2015). DOI: 10.1038/ncomms7321
16.
A. Saraiva-Souza, M. Smeu, L. Zhang, A. G. Souza Filho, H. Guo, M. A. Ratner, “Molecular Spintronics: Destructive Quantum Interference Controlled by a Gate,” J. Am. Chem. Soc. 136, 15065-15071 (2014). DOI: 10.1021/ja508537n
15.
Z. Li, M. Smeu, T.-H. Park, J. Rawson, Y. Xing, M. A. Ratner, M. J. Therien, E. Borguet, “Hapticity-Dependent Charge Transport through Carbodithioate-Terminated [5,15-Bis(phenylethynyl)porphinato]zinc(II) Complexes in Metal-Molecule-Metal Junctions,” Nano Lett. 14, 5493-5499 (2014). DOI: 10.1021/nl502466a
14.
S. M. Parker, M. Smeu, I. Franco, M. A. Ratner, T. Seideman, “Molecular Junctions: Can Pulling Influence Optical Controllability?” Nano Lett. 14, 4587-4591 (2014). DOI: 10.1021/nl501629c
13.
B. V. C. Martins, M. Smeu, L. Livadaru, H. Guo, R. A. Wolkow, “Conductivity of Si(111)-(7x7): The Role of a Single Atomic Step,” Phys. Rev. Lett. 112, 246802 (2014). DOI: 10.1103/PhysRevLett.112.246802
12.
C. J. Chen, M. Smeu, M. A. Ratner, “Modeling ion sensing in molecular electronics,” J. Chem. Phys. 140, 054709 (2014). DOI: 10.1063/1.4863860
11.
Z. Li, M. Smeu, S. Afsari, Y. Xing, M. A. Ratner, E. Borguet, “Single-Molecule Sensing of Environmental pH—an STM Break Junction and NEGF-DFT Approach,” Angew. Chem. Int. Ed. 53, 1098-1102 (2014). DOI: 10.1002/anie.201308398
10.
A. Saraiva-Souza, M. Smeu, H. Terrones, A. G. Souza Filho, M. A. Ratner, “Spin Transport of Polyacetylene Chains Bridging Zigzag Graphene Nanoribbon Electrodes: A Non-equilibrium Treatment of Structural Control and Spin Filtering,” J. Phys. Chem. C 117, 21178-21185 (2013). DOI: 10.1021/jp4091443
9.
Z. Li, M. Smeu, M. A. Ratner, E. Borguet, “Effect of Anchoring Groups on Single Molecule Charge Transport through Porphyrins,” J. Phys. Chem. C 117, 14890-14898 (2013). DOI: 10.1021/jp309871d
8.
M. Smeu, H. Guo, W. Ji, R. A. Wolkow, “Electronic properties of Si(111)-7x7 and related reconstructions: Density functional theory calculations,” Phys. Rev. B 85, 195315 (2012). DOI: 10.1103/PhysRevB.85.195315
7.
M. Smeu, R. A. Wolkow, H. Guo, “Conduction modulation of π-stacked ethylbenzene wires on Si(100) with substituent groups,” invited contribution for 50th anniversary issue of Theor. Chem. Acc. 131, 1085 (2012). DOI: 10.1007/s00214-011-1085-7
6.
M. Smeu, F. Zahid, W. Ji, H. Guo, M. Jaidann, H. Abou-Rachid, “Energetic Molecules Encapsulated Inside Carbon Nanotubes and Between Graphene Layers: DFT Calculations,” J. Phys. Chem. C 115, 10985-10989 (2011). DOI: 10.1021/jp201756p
5.
M. Smeu, G. A. DiLabio, “Calculations of Electron Transport through Simple π- and σ-Type Radicals,” J. Phys. Chem. C 114, 17874-17879 (2010). DOI: 10.1021/jp105589y
4.
M. Smeu, R. A. Wolkow, H. Guo, “Conduction pathway of π-stacked ethylbenzene molecular wires on Si(100),” J. Am. Chem. Soc. 131, 11019-11026 (2009). DOI: 10.1021/ja902641m
3.
M. Smeu, R. A. Wolkow, G. A. DiLabio, “Theoretical investigation of electron transport modulation through benzenedithiol by substituent groups,” J. Chem. Phys. 129, 034707 (2008). DOI: 10.1063/1.2955463
2.
M. Smeu, G. A. DiLabio, “Rearrangement of the 1,1-Diphenylethoxyl Radical Is Not Concerted but Occurs through a Bridged Intermediate,” J. Org. Chem. 72, 4520-4523 (2007). DOI: 10.1021/jo070126f
1.
K. U. Ingold, M. Smeu, G. A. DiLabio, “Isomerization of Triphenylmethoxyl and 1,1-Diphenylethoxyl Radicals. Revised Assignment of the Electron-Spin Resonance Spectra of Purported Intermediates Formed during the Ceric Ammonium Nitrate Mediated Photooxidation of Aryl Carbinols,” J. Org. Chem. 71, 9906-9908 (2006). DOI: 10.1021/jo061898z