Recent papers                                  

 

 

  • V. Petkov, R. Baumbach, M. Jakhar, V. Barone, A. Zafar, L. Gallington, S. Shastri, and B. Aoun. “ Local lattice distortions and electronic orders in strongly correlated systems by resonant total x-ray scattering: A case study of APt2X2 intermetallics (A=U, Ce, or La and X=Si or Ge) ” Phys. Rev. B, 108, 224110 (2023). Link

 

  • V. Petkov, R. Amin, M. Jakhar, V. Barone, AM Milinda Abeykoon, M. Sretenovic, and X. Ke. “ Charge density wave order, local lattice distortions, and topological electronic states in NbTe4 ” Phys. Rev. B, 108, 1741127 (2023). Link

 

  • Isaiah A. Moses, Juan E. Peralta, and Veronica Barone. “Accelerating the Discovery of Battery Electrode Materials through Data Mining and Deep Learning Models” J. Power Sources, 546, 231977 (2022). Link

 

  • Isaiah A. Moses and Veronica Barone “Gas processing with intrinsically porous 2D membranes” Mater. Chem. Phys., 276, 125426 (2022). Link

 

  • Isaiah A. Moses, Rajendra P. Joshi, Burak Ozdemir, Neeraj Kumar, Jesse Eickholt, and Veronica Barone “Machine Learning Screening of Metal-ion Battery Electrode Materials” ACS Appl. Mater. Interfaces, 13, 53355-53362 (2021). Link

 

  • Isaiah A. Moses and Veronica Barone “Structural and electronic properties of layered nanoporous organic nanocrystals ” RSC Advances , 11, 5773-5784 (2021). Link

 

  • Burak Ozdemir and Veronica Barone “Thickness dependence of solar cell efficiency in transition metal dichalcogenides MX2 (M: Mo, W; X: S, Se, Te)” Sol. Energy Mater Sol. Cells., 212, 110557 (2020). Link

 

  • Choon Young Lee, Ajit Sharma, Julius Semenya, Charles Anamoah, Kelli N. Chapman, and Veronica Barone “Computational Study of Ortho-Substituent Effects on Antioxidant Activities of Phenolic Dendritic Antioxidants” Antioxidants, 9(3), 189 (2020). Link

 

  • Veronica Barone and Isaiah A. Moses “Structure and Stability of Graphene-like Layers Built from Heterocyclic Units” Carbon, 152, 128-133 (2019). Link

 

  • Rajendra P. Joshi, Jesse Eickholt, Liling Li, Marco Fornari, Veronica Barone, and Juan E. Peralta “Machine Learning the Voltage of Electrode Materials in Metal-Ion Batteries” ACS Appl. Mater. Interfaces, 11, 18494-18503 (2019). Link

 

  • V. Barone, B. Fahlman, Y. Ding “ Voltage stabilization of Sn-doped anatase for Li-ion battery applications predicted by DFT calculations ” Mater. Chem. Phys. , 227, 347-351 (2019). Link

 

  • Veronica Barone “ What is the maximum electrochemical Li insertion capacity in Anatase? Insights from Density Functional Theory ” Comp. Mat. Sci. , 152, 337-340 (2018). Link

 

  • Jiayu Wan, Yue Xu, Burak Ozdemir, Lisha Xu, Andrei B. Sushkov, Zhi Yang, Bao Yang, Dennis Drew, Veronica Barone, and Liangbing Hu. “ Tunable Broadband Nanocarbon Transparent Conductor by Electrochemical Intercalation ” ACS Nano , 11, 788-796 (2017). Link

 

  • Burak Ozdemir and Veronica Barone “ Two-dimensional nitrogen-rich transition metal compounds: The case of TiN2 ” J. Electron. Spectrosc. Relat. Phenom. , 219, 29-34 (2017). Link

 

  • Wei Luo, Jiayu Wan, Burak Ozdemir, Wenzhong Bao, Yanan Chen, Jiaqi Dai, Hao Lin, Yue Xu, Feng Gu, Veronica Barone, and Liangbing Hu “ Potassium Ion Batteries with Graphitic Materials ” Nano Lett. , 15, 7671-7677 (2015). Link

 

  • B. Ozdemir and V. Barone “ Structural and Electronic Properties of Crystalline Graphite-like BC3 ” Comp. Mat. Sci., 109, 248-252 (2015). Link

 

  • R. P. Joshi, B. Ozdemir, V. Barone, J. E. Peralta “ Hexagonal BC3: A Robust Electrode Material for Li, Na, and K Ion Batteries ” J. Phys. Chem. Lett., 6, 2728-2732 (2015). Link

 

  • A. Antic, V. Barone, B. D. Fahlman “ Comparison of oxidized carbon nanotubes for Li-ion storage capacity” J. Appl. Electrochem., 45, 161-167 (2015). Link

 

  • B. M. Williams, V. Barone, B. D. Pate, J. E. Peralta “ Gradient Copolymers of Thiophene and Pyrrole for Photovoltaics” Comp. Mat. Sci., 96, 69-71 (2015). Link

 

  • X. Han, M.R. Funk, F. Shen, Yu-Chen Chen, Y. Li, C.J. Campbell, J. Dai, X. Yang, Jae-Woo Kim, Y. Liao, J.W. Connell, V. Barone, Z. Chen, Y. Lin, L.Hu “ Scalable Holey Graphene Synthesis and Dense Electrode Fabrication toward High-Performance Ultracapacitors” ACS Nano, 8, 8255-8265 (2014).Link

 

  • J. E. Peralta, V. Barone, K. A. Jackson “ Site-specific Polarizabilities from Analytic Linear-response” Chem. Phys. Lett., 608, 24-27 (2014).Link

 

  • C. Uthaisar, D. J. Hicks, and V. Barone “Li adsorption on edge-oxidized graphene nanoribbons predicted by DFT calculations” Surf. Sci., 619, 105-113 (2014).Link

 

  • B.G. Janesko, V. Barone, and E.N. Brothers. “Accurate Surface Chemistry Beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms” J. Chem. Theory Comput. 9, 4853-4849 (2013). Link

 

  • C. Uthaisar, V. Barone, and B. D. Fahlman “On the Chemical Nature of Thermally Reduced Graphene Oxide and its Electrochemical Li intake capacity” Carbon, 1032, 41-47 (2013).Link

 

  • S. A. Patil, C. Uhtaisar, V. Barone, and B. D. Fahlman “Synthesis, Characterization and DFT Study of polycyclic aromatic hydrocarbon precursors, 1,4-diiodo-2,3,5,6-tetraarylbenzene and 1,4-bis(4-bromophenyl)-2,3,5,6-tetraarylbenzene" J. Mol. Struct. 1032, 41-47 (2013).Link

 

  • A. Garay-Tapia, A. Romero, and V. Barone “Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets” J. Chem. Theory Comput. 8, 1064 - 1071 (2012).Link

 

  • S. A. Patil, C. Uhtaisar, V. Barone, and B. D. Fahlman “Synthesis, Characterization and DFT Study of 1-Bromo-4-(3,7-dimethyloctyl)benzene” J. Mol. Struct. 1015, 41-45 (2012).Link

 

  • V. Barone, O. Hod, and J. E. Peralta in Handbook of Computational Chemistry – Springer – Ed. J. Leszczynski, Volume: Applications: Solids and nanostructures (eds. M. G. Papadopoulos and H. Reis) - Chapter: “Modeling of Quasi-One- Dimensional Carbon Nanostructures with Density Functional Theory” 901-938 (2012). Link

 

  • V. Barone, O. Hod, J. E. Peralta, and G. E. Scuseria “Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional ” Acc. Chem. Res. 44, 269-279 (2011).Link  

 
  • T. Bhardwaj, A. Antic, B. Pavan, V. Barone, and B. D. Fahlman “Enhanced electrochemical lithium storage by graphene nanoribbons ” J. Am. Chem. Soc., 132, 12556 (2010). Link

 

  • C. Uthaisar, V. Barone, “Edge effects on the characteristics of Li diffusion in graphene” Nano Lett. 10, 2838 (2010). Link  

 

  • M. A. Hudspeth, B. W. Whitman, V. Barone, and J. E. Peralta “Electronic properties of the biphenylene sheet and its one-dimensional derivatives” ACS Nano, 4, 4565 (2010). Link

 

  • C. Uthaisar, V. Barone, and J. E. Peralta, “Lithium adsorption on zigzag graphene nanoribbons” J. Appl. Phys. 106, 113715 (2009). Link

 

  • J. E. Peralta and V. Barone, “Magnetic Exchange Couplings from Noncollinear Spin Density Functional Perturbation Theory” J. Chem. Phys. 129, 194107 (2008). Link

 

  • V. Barone and J. E. Peralta, “Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties” Nano Lett. 8, 2210 (2008). Link

 

  • E. N. Brothers, A. F. Izmaylov, J. O. Normand, V. Barone, G. E. Scuseria, “Accurate solid-state band gaps via screened hybrid electronic structure calculations” J. Chem. Phys. 129, 011102 (2008). Link

 

  • O. Hod, V. Barone, and G. E. Scuseria, “Half-metallic graphene nanodots”, Phys. Rev. B 77, 035411 (2008). Link

 

  • O. Hod, V. Barone, J. E. Peralta, and G. E. Scuseria, "Enhanced Half-Metallicity in Edge-Oxidized Zigzag Graphene Nanoribbons", Nano Lett. 7, 2295 (2007). Link

 

  • O. Hod,V. Barone, O. Hod, and G. E. Scuseria. “Electronic Structure and Stability of Semiconducting Graphene Nanoribbons” Nano Lett. 6, 2748 (2006). Link

 

  • V. Barone, A. Koller, and G. E. Scuseria. “Theoretical Nitrogen NMR Chemical Shifts in Octahedral Boron Nitride Cages” J. Phys. Chem. A.  110, 10844 (2006). Link

 

  • V. Barone, Juan E. Peralta, J. Uddin, and G. E. Scuseria. “Screened exchange hybrid density functional study of the work function of pristine and doped single-walled carbon nanotubes” J. Chem. Phys. 124, 024709 (2006). Link

 

  • J. Uddin, V. Barone, and G. E. Scuseria. “Energy storage capacity of polymeric Nitrogen” Mol. Phys. 104, 745 (2006).

 

  • S. N. Maximoff, Juan E. Peralta, V. Barone, and G. E. Scuseria. “Assessment of density functionals for predicting one-bond carbon-hydrogen NMR spin-spin coupling constants” J. Chem. Theory Comput. 1, 541-545 (2005). Link

 

  • V. Barone, J. E. Peralta, and G. E. Scuseria. “Optical transitions in metallic single-walled carbon nanotubes” Nano Lett. 5, 1830 (2005). Link

 

  • V. Barone, J. E. Peralta, M. Wert, J. Heyd, and G. E. Scuseria. “Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes” Nano Lett. 5, 1621-1624 (2005). Link

 

  • E. Díez, J. Casanueva, J. San Fabian, E. Esteban, M. P. Galache, V. Barone, J. E. Peralta, and R. H. Contreras. “Prediction of vicinal proton-proton coupling constants 3JHH from DFT calculations” Mol. Phys. 103, 1307-1326 (2005).

 

  • R. H. Contreras, J. E. Peralta, V. Barone, and G. E. Scuseria, “Theoretical NMR nJ(13C,13C) scalar couplings as probes to study diamagnetic ring currents in fullerenes” Adv. Quantum Chem. 48, 127 (2005).

 

  • V. Barone and G. E. Scuseria. “Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: beyond the local density approximation” J.  Chem. Phys. 121, 10376-10379 (2004). Link