| Year |
Citation |
Score |
| 2021 |
Moses IA, Joshi RP, Ozdemir B, Kumar N, Eickholt J, Barone V. Machine Learning Screening of Metal-Ion Battery Electrode Materials. Acs Applied Materials & Interfaces. PMID 34160211 DOI: 10.1021/acsami.1c04627 |
0.692 |
|
| 2020 |
Ozdemir B, Barone V. Thickness dependence of solar cell efficiency in transition metal dichalcogenides MX2 (M: Mo, W; X: S, Se, Te) Solar Energy Materials and Solar Cells. 212: 110557. DOI: 10.1016/J.Solmat.2020.110557 |
0.694 |
|
| 2019 |
Joshi RP, Eickholt JL, Li L, Fornari M, Barone V, Peralta JE. Machine Learning the Voltage of Electrode Materials in Metal-ion Batteries. Acs Applied Materials & Interfaces. PMID 31034195 DOI: 10.1021/Acsami.9B04933 |
0.601 |
|
| 2019 |
Barone V, Fahlman B, Ding Y. Voltage stabilization of Sn-doped anatase for Li-ion battery applications predicted by DFT calculations Materials Chemistry and Physics. 227: 347-351. DOI: 10.1016/J.Matchemphys.2019.02.020 |
0.344 |
|
| 2019 |
Barone V, Moses IA. Structure and stability of graphene-like layers built from heterocyclic units Carbon. 152: 128-133. DOI: 10.1016/J.Carbon.2019.05.068 |
0.304 |
|
| 2018 |
Barone V. What is the maximum electrochemical Li insertion capacity in anatase? Insights from Density Functional Theory Computational Materials Science. 152: 337-340. DOI: 10.1016/J.Commatsci.2018.06.015 |
0.395 |
|
| 2017 |
Ozdemir B, Barone V. Two-dimensional nitrogen-rich transition metal compounds: The case of TiN2 Journal of Electron Spectroscopy and Related Phenomena. 219: 29-34. DOI: 10.1016/J.Elspec.2016.10.002 |
0.725 |
|
| 2016 |
Wan J, Xu Y, Ozdemir B, Xu L, Sushkov AB, Yang Z, Yang B, Drew D, Barone V, Hu L. Tunable Broadband Nanocarbon Transparent Conductor by Electrochemical Intercalation. Acs Nano. PMID 28033469 DOI: 10.1021/Acsnano.6B07191 |
0.715 |
|
| 2015 |
Luo W, Wan J, Ozdemir B, Bao W, Chen Y, Dai J, Lin H, Xu Y, Gu F, Barone V, Hu L. Potassium Ion Batteries with Graphitic Materials. Nano Letters. PMID 26509225 DOI: 10.1021/Acs.Nanolett.5B03667 |
0.703 |
|
| 2015 |
Joshi RP, Ozdemir B, Barone V, Peralta JE. Hexagonal BC3: A Robust Electrode Material for Li, Na, and K Ion Batteries. The Journal of Physical Chemistry Letters. 6: 2728-32. PMID 26266854 DOI: 10.1021/Acs.Jpclett.5B01110 |
0.76 |
|
| 2015 |
Joshi RP, Ozdemir B, Barone V, Peralta JE. Hexagonal BC3: A robust electrode material for Li, Na, and K ion batteries Journal of Physical Chemistry Letters. 6: 2728-2732. DOI: 10.1021/acs.jpclett.5b01110 |
0.536 |
|
| 2015 |
Ozdemir B, Barone V. Structural and electronic properties of crystalline graphite-like BC3 Computational Materials Science. 109: 248-252. DOI: 10.1016/J.Commatsci.2015.07.009 |
0.729 |
|
| 2015 |
Williams BM, Barone V, Pate BD, Peralta JE. Gradient copolymers of thiophene and pyrrole for photovoltaics Computational Materials Science. 96: 69-71. DOI: 10.1016/J.Commatsci.2014.08.043 |
0.632 |
|
| 2015 |
Antic A, Barone V, Fahlman BD. Comparison of oxidized carbon nanotubes for Li-ion storage capacity Journal of Applied Electrochemistry. 45: 161-167. DOI: 10.1007/S10800-014-0784-X |
0.322 |
|
| 2014 |
Uthaisar C, Hicks DJ, Barone V. Li adsorption on edge-oxidized graphene nanoribbons predicted by DFT calculations Surface Science. 619: 105-113. DOI: 10.1016/J.Susc.2013.10.001 |
0.422 |
|
| 2014 |
Peralta JE, Barone V, Jackson KA. Site-specific polarizabilities from analytic linear-response theory Chemical Physics Letters. 608: 24-27. DOI: 10.1016/J.Cplett.2014.05.045 |
0.611 |
|
| 2013 |
Janesko BG, Barone V, Brothers EN. Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms. Journal of Chemical Theory and Computation. 9: 4853-9. PMID 26583404 DOI: 10.1021/Ct400736W |
0.3 |
|
| 2013 |
Patil SA, Uthaisar C, Barone V, Fahlman BD. 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 Journal of Molecular Structure. 1032: 41-47. DOI: 10.1016/J.Molstruc.2012.07.033 |
0.353 |
|
| 2013 |
Uthaisar C, Barone V, Fahlman BD. On the chemical nature of thermally reduced graphene oxide and its electrochemical Li intake capacity Carbon. 61: 558-567. DOI: 10.1016/J.Carbon.2013.05.037 |
0.332 |
|
| 2012 |
Garay-Tapia AM, Romero AH, Barone V. Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets. Journal of Chemical Theory and Computation. 8: 1064-71. PMID 26593367 DOI: 10.1021/Ct300042P |
0.379 |
|
| 2012 |
Patil SA, Uthaisar C, Barone V, Fahlman BD. Synthesis, characterization and DFT study of 1-bromo-4-(3,7-dimethyloctyl) benzene Journal of Molecular Structure. 1015: 41-45. DOI: 10.1016/J.Molstruc.2012.02.025 |
0.37 |
|
| 2011 |
Barone V, Hod O, Peralta JE, Scuseria GE. Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional. Accounts of Chemical Research. 44: 269-79. PMID 21388164 DOI: 10.1021/Ar100137C |
0.71 |
|
| 2010 |
Bhardwaj T, Antic A, Pavan B, Barone V, Fahlman BD. Enhanced electrochemical lithium storage by graphene nanoribbons. Journal of the American Chemical Society. 132: 12556-8. PMID 20731378 DOI: 10.1021/Ja106162F |
0.355 |
|
| 2010 |
Uthaisar C, Barone V. Edge effects on the characteristics of li diffusion in graphene. Nano Letters. 10: 2838-42. PMID 20698596 DOI: 10.1021/Nl100865A |
0.309 |
|
| 2010 |
Hudspeth MA, Whitman BW, Barone V, Peralta JE. Electronic properties of the biphenylene sheet and its one-dimensional derivatives. Acs Nano. 4: 4565-70. PMID 20669980 DOI: 10.1021/Nn100758H |
0.656 |
|
| 2009 |
Uthaisar C, Barone V, Peralta JE. Lithium adsorption on zigzag graphene nanoribbons Journal of Applied Physics. 106: 113715. DOI: 10.1063/1.3265431 |
0.626 |
|
| 2008 |
Peralta JE, Barone V. Magnetic exchange couplings from noncollinear spin density functional perturbation theory. The Journal of Chemical Physics. 129: 194107. PMID 19026045 DOI: 10.1063/1.3013602 |
0.659 |
|
| 2008 |
Brothers EN, Izmaylov AF, Normand JO, Barone V, Scuseria GE. Accurate solid-state band gaps via screened hybrid electronic structure calculations. The Journal of Chemical Physics. 129: 011102. PMID 18624460 DOI: 10.1063/1.2955460 |
0.701 |
|
| 2008 |
Barone V, Peralta JE. Magnetic boron nitride nanoribbons with tunable electronic properties. Nano Letters. 8: 2210-4. PMID 18624385 DOI: 10.1021/Nl080745J |
0.652 |
|
| 2008 |
Hod O, Barone V, Scuseria GE. Half-metallic graphene nanodots: A comprehensive first-principles theoretical study Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.035411 |
0.539 |
|
| 2007 |
Hod O, Barone V, Peralta JE, Scuseria GE. Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons. Nano Letters. 7: 2295-9. PMID 17628112 DOI: 10.1021/Nl0708922 |
0.679 |
|
| 2006 |
Barone V, Hod O, Scuseria GE. Electronic structure and stability of semiconducting graphene nanoribbons. Nano Letters. 6: 2748-54. PMID 17163699 DOI: 10.1021/Nl0617033 |
0.536 |
|
| 2006 |
Barone V, Koller A, Scuseria GE. Theoretical nitrogen NMR chemical shifts in octahedral boron nitride cages. The Journal of Physical Chemistry. A. 110: 10844-7. PMID 16970380 DOI: 10.1021/Jp063792D |
0.509 |
|
| 2006 |
Barone V, Peralta JE, Uddin J, Scuseria GE. Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes. The Journal of Chemical Physics. 124: 024709. PMID 16422628 DOI: 10.1063/1.2150213 |
0.688 |
|
| 2006 |
Uddin J, Barone V, Scuseria GE. Energy storage capacity of polymeric nitrogen Molecular Physics. 104: 745-749. DOI: 10.1080/00268970500417325 |
0.571 |
|
| 2005 |
Maximoff SN, Peralta JE, Barone V, Scuseria GE. Assessment of Density Functionals for Predicting One-Bond Carbon-Hydrogen NMR Spin-Spin Coupling Constants. Journal of Chemical Theory and Computation. 1: 541-5. PMID 26641673 DOI: 10.1021/Ct050083F |
0.783 |
|
| 2005 |
Barone V, Peralta JE, Scuseria GE. Optical transitions in metallic single-walled carbon nanotubes. Nano Letters. 5: 1830-3. PMID 16159232 DOI: 10.1021/Nl0509733 |
0.701 |
|
| 2005 |
Barone V, Peralta JE, Wert M, Heyd J, Scuseria GE. Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. Nano Letters. 5: 1621-4. PMID 16089499 DOI: 10.1021/Nl0506352 |
0.765 |
|
| 2005 |
Díez E, Casanueva J, Fabián JS, Esteban AL, Galache MP, Barone V, Peralta JE, Contreras RH. Prediction of vicinal proton–proton coupling constants 3 J HH from density functional theory calculations Molecular Physics. 103: 1307-1326. DOI: 10.1080/00268970412331333131 |
0.63 |
|
| 2005 |
Maximoff SN, Peralta JE, Barone V, Scuseria GE. Assessment of density functionals for predicting one-bond carbon-hydrogen NMR spin-spin coupling constants Journal of Chemical Theory and Computation. 1: 541-545. DOI: 10.1021/ct050083f |
0.775 |
|
| 2005 |
Contreras RH, Peralta JE, Barone V, Scuseria GE. Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes Advances in Quantum Chemistry. 48: 127-139. DOI: 10.1016/S0065-3276(05)48009-0 |
0.672 |
|
| 2004 |
Barone V, Scuseria GE. Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: beyond the local density approximation. The Journal of Chemical Physics. 121: 10376-9. PMID 15549916 DOI: 10.1063/1.1810132 |
0.565 |
|
| 2004 |
de Kowalewski DG, Díez E, Esteban AL, Barone V, Peralta JE, Contreras RH. Substituent effects on scalar J(13C, 13C) couplings in pyrimidines. An experimental and DFT study. Magnetic Resonance in Chemistry : Mrc. 42: 938-43. PMID 15386555 DOI: 10.1002/Mrc.1426 |
0.602 |
|
| 2004 |
Barone V, Heyd J, Scuseria GE. Interaction of atomic hydrogen with single-walled carbon nanotubes: a density functional theory study. The Journal of Chemical Physics. 120: 7169-73. PMID 15267624 DOI: 10.1063/1.1668635 |
0.754 |
|
| 2004 |
Peralta JE, Barone V, Scuseria GE, Contreras RH. Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70). Journal of the American Chemical Society. 126: 7428-9. PMID 15198575 DOI: 10.1021/Ja048141E |
0.711 |
|
| 2004 |
Barone V, Heyd J, Scuseria GE. Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube Chemical Physics Letters. 389: 289-292. DOI: 10.1016/J.Cplett.2004.03.106 |
0.714 |
|
| 2003 |
Zaccari D, Barone V, Peralta JE, Contreras RH, Taurian OE, Díez E, Esteban A. Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde International Journal of Molecular Sciences. 4: 93-106. DOI: 10.3390/I4030093 |
0.648 |
|
| 2003 |
Barone V, Provasi PF, Peralta JE, Snyder JP, Sauer SPA, Contreras RH. Substituent Effects on Scalar2J(19F,19F) and3J(19F,19F) NMR Couplings: A Comparison of SOPPA and DFT Methods The Journal of Physical Chemistry A. 107: 4748-4754. DOI: 10.1021/Jp0300851 |
0.577 |
|
| 2002 |
Kurtkaya S, Barone V, Peralta JE, Contreras RH, Snyder JP. On the capriciousness of the FCCF Karplus curve. Journal of the American Chemical Society. 124: 9702-3. PMID 12175217 DOI: 10.1021/Ja0269136 |
0.567 |
|
| 2002 |
ZACCARI DG, SNYDER JP, PERALTA JE, TAURIAN OE, CONTRERAS RH, BARONE V. NaturalJcoupling (NJC) analysis of the electron lone pair effect on NMR couplings: 2. The anomeric effects on1J(C, H) couplings and its dependence on solvent Molecular Physics. 100: 705-715. DOI: 10.1080/00268970110091862 |
0.603 |
|
| 2002 |
Barone V, Peralta JE, Contreras RH, Snyder JP. DFT Calculation of NMRJFFSpin−Spin Coupling Constants in Fluorinated Pyridines The Journal of Physical Chemistry A. 106: 5607-5612. DOI: 10.1021/Jp020212D |
0.654 |
|
| 2001 |
Peralta JE, Barone V, Contreras RH, Zaccari DG, Snyder JP. Through-bond and through-space J(FF) spin-spin coupling in peridifluoronaphthalenes: accurate DFT evaluation of the four contributions. Journal of the American Chemical Society. 123: 9162-3. PMID 11552825 DOI: 10.1021/Ja011164Y |
0.624 |
|
| 2001 |
Peralta JE, Barone V, Azúa MCRD, Contreras RH. Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants Molecular Physics. 99: 655-661. DOI: 10.1080/00268970010023426 |
0.603 |
|
| 2001 |
Esteban AL, Galache MP, Mora F, Díez E, Casanueva J, Fabián JS, Barone V, Peralta JE, Contreras RH. Vicinal NMR proton-proton coupling constants. An NBO analysis Journal of Physical Chemistry A. 105: 5298-5303. DOI: 10.1021/Jp0100811 |
0.613 |
|
| 2001 |
Barone V, Peralta JE, Contreras RH, Sosnin AV, Krivdin LB. Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an α‐nitrogen atom on 1J(C,C) couplings Magnetic Resonance in Chemistry. 39: 600-606. DOI: 10.1002/Mrc.901 |
0.603 |
|
| 2001 |
Barone V, Peralta JE, Contreras RH. NMR 3J(C1,H3) couplings in 1‐X‐bicyclo[1.1.1]pentanes. FPT–DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects Journal of Computational Chemistry. 22: 1615-1621. DOI: 10.1002/Jcc.1117 |
0.621 |
|
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