Publications

2026

Unified Thermodynamic and Kinetic Criteria for Screening 2D Anchoring Materials in Li-S, Na-S, and K-S Batteries

M. Singh and V. Barone

ACS Applied Energy Materials, 9 (15), 9751-9763 (2026)

Read Paper

2025

From Structure to Functional Implications: Investigation of the Melon-Like Framework of Graphitic Carbon Nitride for Li-S Batteries

Jyoti Pandey, Aliakbar Yazdani, Mukesh Jakhar, Valeri Petkov, Veronica Barone, Chi-Hao Chang, Gabriel Caruntu, Yi Ding, and Bradley D. Fahlman

ACS Omega, 10, 47375-47385 (2025)

Read Paper

2025

Single atom catalysts adsorbed on reduced gC3N4 monolayers for enhanced kinetics in Al-S batteries

M. Jakhar and V. Barone

Journal of Colloid and Interface Science, 689, 137226 (2025)

Read Paper

2025

Synthesis and Evaluation of Water-Soluble Antioxidants Derived from L-carnosine and Syringaldehyde (or Vanillin)

Collins Antwi-Boasiako, Blessed Agbemade, Jacqueline H. Ko, Veronica Barone, Rebecca Uzarski, and Choon Young Lee

Biochimie, 230, 1-9 (2025)

Read Paper

2024

DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction

J. E. Peralta, V. Barone, J. I. Melo, D. R. Alcoba, G. E. Massaccesi, L. Lain, A. Torre, and O. B. Oña

Journal of Physical Chemistry A, 128, 6026-6032 (2024)

Read Paper

2024

Theoretical insights into single-atom catalysts for improved charging and discharging kinetics of Na-S and Na-Se batteries

M. Jakhar, V. Barone, and Y. Ding

Nanoscale, 16, 12982-12991 (2024)

Read Paper

2024

Computational design of single-atom catalysts embedded on reduced graphitic carbon nitride monolayers

M. Jakhar, Y. Ding, B. D. Fahlman, and V. Barone

Nano Express, 5, 015028 (2024)

Read Paper

2023

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)

V. Petkov, R. Baumbach, M. Jakhar, V. Barone, A. Zafar, L. Gallington, S. Shastri, and B. Aoun

Physical Review B, 108, 224110 (2023)

Read Paper

2023

Charge density wave order, local lattice distortions, and topological electronic states in NbTe4

V. Petkov, R. Amin, M. Jakhar, V. Barone, A. M. Milinda Abeykoon, M. Sretenovic, and X. Ke

Physical Review B, 108, 174112 (2023)

Read Paper

2022

Accelerating the Discovery of Battery Electrode Materials through Data Mining and Deep Learning Models

Isaiah A. Moses, Juan E. Peralta, and Veronica Barone

Journal of Power Sources, 546, 231977 (2022)

Read Paper

2022

Gas processing with intrinsically porous 2D membranes

Isaiah A. Moses and Veronica Barone

Materials Chemistry and Physics, 276, 125426 (2022)

Read Paper

2021

Machine Learning Screening of Metal-ion Battery Electrode Materials

Isaiah A. Moses, Rajendra P. Joshi, Burak Ozdemir, Neeraj Kumar, Jesse Eickholt, and Veronica Barone

ACS Applied Materials & Interfaces, 13, 53355-53362 (2021)

Read Paper

2021

Structural and electronic properties of layered nanoporous organic nanocrystals

Isaiah A. Moses and Veronica Barone

RSC Advances, 11, 5773-5784 (2021)

Read Paper

2020

Thickness dependence of solar cell efficiency in transition metal dichalcogenides MX2 (M: Mo, W; X: S, Se, Te)

Burak Ozdemir and Veronica Barone

Solar Energy Materials and Solar Cells, 212, 110557 (2020)

Read Paper

2020

Computational Study of Ortho-Substituent Effects on Antioxidant Activities of Phenolic Dendritic Antioxidants

Choon Young Lee, Ajit Sharma, Julius Semenya, Charles Anamoah, Kelli N. Chapman, and Veronica Barone

Antioxidants, 9 (3), 189 (2020)

Read Paper

2019

Structure and Stability of Graphene-like Layers Built from Heterocyclic Units

Veronica Barone and Isaiah A. Moses

Carbon, 152, 128-133 (2019)

Read Paper

2019

Machine Learning the Voltage of Electrode Materials in Metal-Ion Batteries

Rajendra P. Joshi, Jesse Eickholt, Liling Li, Marco Fornari, Veronica Barone, and Juan E. Peralta

ACS Applied Materials & Interfaces, 11, 18494-18503 (2019)

Read Paper

2019

Voltage stabilization of Sn-doped anatase for Li-ion battery applications predicted by DFT calculations

V. Barone, B. Fahlman, and Y. Ding

Materials Chemistry and Physics, 227, 347-351 (2019)

Read Paper

2018

What is the maximum electrochemical Li insertion capacity in Anatase? Insights from Density Functional Theory

Veronica Barone

Computational Materials Science, 152, 337-340 (2018)

Read Paper

2017

Tunable Broadband Nanocarbon Transparent Conductor by Electrochemical Intercalation

Jiayu Wan, Yue Xu, Burak Ozdemir, Lisha Xu, Andrei B. Sushkov, Zhi Yang, Bao Yang, Dennis Drew, Veronica Barone, and Liangbing Hu

ACS Nano, 11, 788-796 (2017)

Read Paper

2017

Two-dimensional nitrogen-rich transition metal compounds: The case of TiN2

Burak Ozdemir and Veronica Barone

Journal of Electron Spectroscopy and Related Phenomena, 219, 29-34 (2017)

Read Paper

2015

Potassium Ion Batteries with Graphitic Materials

Wei Luo, Jiayu Wan, Burak Ozdemir, Wenzhong Bao, Yanan Chen, Jiaqi Dai, Hao Lin, Yue Xu, Feng Gu, Veronica Barone, and Liangbing Hu

Nano Letters, 15, 7671-7677 (2015)

Read Paper

2015

Structural and Electronic Properties of Crystalline Graphite-like BC3

B. Ozdemir and V. Barone

Computational Materials Science, 109, 248-252 (2015)

Read Paper

2015

Hexagonal BC3: A Robust Electrode Material for Li, Na, and K Ion Batteries

R. P. Joshi, B. Ozdemir, V. Barone, and J. E. Peralta

Journal of Physical Chemistry Letters, 6, 2728-2732 (2015)

Read Paper

2015

Comparison of oxidized carbon nanotubes for Li-ion storage capacity

A. Antic, V. Barone, and B. D. Fahlman

Journal of Applied Electrochemistry, 45, 161-167 (2015)

Read Paper

2015

Gradient Copolymers of Thiophene and Pyrrole for Photovoltaics

B. M. Williams, V. Barone, B. D. Pate, and J. E. Peralta

Computational Materials Science, 96, 69-71 (2015)

Read Paper

2014

Scalable Holey Graphene Synthesis and Dense Electrode Fabrication toward High-Performance Ultracapacitors

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, and L. Hu

ACS Nano, 8, 8255-8265 (2014)

Read Paper

2014

Site-specific Polarizabilities from Analytic Linear-response

J. E. Peralta, V. Barone, and K. A. Jackson

Chemical Physics Letters, 608, 24-27 (2014)

Read Paper

2014

Li adsorption on edge-oxidized graphene nanoribbons predicted by DFT calculations

C. Uthaisar, D. J. Hicks, and V. Barone

Surface Science, 619, 105-113 (2014)

Read Paper

2013

Accurate Surface Chemistry Beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms

B. G. Janesko, V. Barone, and E. N. Brothers

Journal of Chemical Theory and Computation, 9, 4853-4849 (2013)

Read Paper

2013

On the Chemical Nature of Thermally Reduced Graphene Oxide and its Electrochemical Li intake capacity

C. Uthaisar, V. Barone, and B. D. Fahlman

Carbon, 1032, 41-47 (2013)

Read Paper

2013

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

S. A. Patil, C. Uhtaisar, V. Barone, and B. D. Fahlman

Journal of Molecular Structure, 1032, 41-47 (2013)

Read Paper

2012

Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets

A. Garay-Tapia, A. Romero, and V. Barone

Journal of Chemical Theory and Computation, 8, 1064-1071 (2012)

Read Paper

2012

Synthesis, Characterization and DFT Study of 1-Bromo-4-(3,7-dimethyloctyl)benzene

S. A. Patil, C. Uhtaisar, V. Barone, and B. D. Fahlman

Journal of Molecular Structure, 1015, 41-45 (2012)

Read Paper

2012

Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory

V. Barone, O. Hod, and J. E. Peralta

In Handbook of Computational Chemistry, Springer, Volume: Applications: Solids and Nanostructures, pp. 901-938 (2012)

Read Paper

2011

Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional

V. Barone, O. Hod, J. E. Peralta, and G. E. Scuseria

Accounts of Chemical Research, 44, 269-279 (2011)

Read Paper

2010

Enhanced electrochemical lithium storage by graphene nanoribbons

T. Bhardwaj, A. Antic, B. Pavan, V. Barone, and B. D. Fahlman

Journal of the American Chemical Society, 132, 12556 (2010)

Read Paper

2010

Edge effects on the characteristics of Li diffusion in graphene

C. Uthaisar and V. Barone

Nano Letters, 10, 2838 (2010)

Read Paper

2010

Electronic properties of the biphenylene sheet and its one-dimensional derivatives

M. A. Hudspeth, B. W. Whitman, V. Barone, and J. E. Peralta

ACS Nano, 4, 4565 (2010)

Read Paper

2009

Lithium adsorption on zigzag graphene nanoribbons

C. Uthaisar, V. Barone, and J. E. Peralta

Journal of Applied Physics, 106, 113715 (2009)

Read Paper

2008

Magnetic Exchange Couplings from Noncollinear Spin Density Functional Perturbation Theory

J. E. Peralta and V. Barone

Journal of Chemical Physics, 129, 194107 (2008)

Read Paper

2008

Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties

V. Barone and J. E. Peralta

Nano Letters, 8, 2210 (2008)

Read Paper

2008

Accurate Solid-State Band Gaps via Screened Hybrid Electronic Structure Calculations

E. N. Brothers, A. F. Izmaylov, J. O. Normand, V. Barone, and G. E. Scuseria

Journal of Chemical Physics, 129, 011102 (2008)

Read Paper

2008

Half-Metallic Graphene Nanodots

O. Hod, V. Barone, and G. E. Scuseria

Physical Review B, 77, 035411 (2008)

Read Paper