Juan E Peralta - Publications

Affiliations: 
Central Michigan University, Mount Pleasant, MI, United States 
Area:
Molecular Magnetism, Density Functional Theory

37 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  1
2019 Oña OB, Alcoba DR, Massaccesi GE, Torre A, Lain L, Melo JI, Oliva-Enrich JM, Peralta JE. Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands. Inorganic Chemistry. PMID 30694654 DOI: 10.1021/acs.inorgchem.8b03156  0.4
2018 Sharkas K, Li L, Trepte K, Withanage KPK, Joshi RP, Zope RR, Baruah T, Johnson JK, Jackson KA, Peralta JE. Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation. The Journal of Physical Chemistry. A. PMID 30412407 DOI: 10.1021/acs.jpca.8b09940  0.32
2018 Joshi RP, Trepte K, Withanage KPK, Sharkas K, Yamamoto Y, Basurto L, Zope RR, Baruah T, Jackson KA, Peralta JE. Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings. The Journal of Chemical Physics. 149: 164101. PMID 30384709 DOI: 10.1063/1.5050809  0.32
2018 Alcoba DR, Oña OB, Massaccesi GE, Torre A, Lain L, Melo JI, Peralta JE, Oliva-Enrich JM. Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands. Inorganic Chemistry. PMID 29894170 DOI: 10.1021/acs.inorgchem.8b00815  0.4
2017 Abate BA, Joshi RP, Peralta JE. Local Noncollinear Spin Analysis. Journal of Chemical Theory and Computation. PMID 29095612 DOI: 10.1021/acs.jctc.7b01022  0.32
2016 Joshi RP, Phillips JJ, Peralta JE. Magnetic Exchange Couplings in Heterodinuclear Complexes based on Differential Local Spin Rotations. Journal of Chemical Theory and Computation. PMID 26953521 DOI: 10.1021/acs.jctc.6b00112  0.6
2015 Peralta JE, Hod O, Scuseria GE. Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations. Journal of Chemical Theory and Computation. 11: 3661-8. PMID 26574449 DOI: 10.1021/acs.jctc.5b00494  0.72
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  1
2014 Phillips JJ, Peralta JE. Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes. The Journal of Physical Chemistry. A. 118: 5841-7. PMID 24552464 DOI: 10.1021/jp411577a  0.6
2013 Phillips JJ, Peralta JE, Christou G. [In Process Citation]. Journal of Chemical Theory and Computation. 9: 5585-9. PMID 26592292 DOI: 10.1021/ct4007376  0.6
2013 Phillips JJ, Peralta JE. Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application. The Journal of Chemical Physics. 138: 174115. PMID 23656122 DOI: 10.1063/1.4802776  0.6
2012 Phillips JJ, Peralta JE. Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization. Journal of Chemical Theory and Computation. 8: 3147-3158. PMID 26605726 DOI: 10.1021/ct3004904  0.6
2011 Phillips JJ, Peralta JE. Magnetic exchange couplings from constrained density functional theory: an efficient approach utilizing analytic derivatives. The Journal of Chemical Physics. 135: 184108. PMID 22088053 DOI: 10.1063/1.3660351  0.6
2011 Phillips JJ, Peralta JE, Janesko BG. Magnetic exchange couplings evaluated with Rung 3.5 density functionals. The Journal of Chemical Physics. 134: 214101. PMID 21663338 DOI: 10.1063/1.3596070  0.72
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  0.72
2011 Phillips JJ, Peralta JE. The role of range-separated Hartree-Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes. The Journal of Chemical Physics. 134: 034108. PMID 21261331 DOI: 10.1063/1.3531696  0.6
2010 Peralta JE, Melo JI. Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals. Journal of Chemical Theory and Computation. 6: 1894-9. PMID 26615848 DOI: 10.1021/ct100104v  0.4
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  1
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  1
2008 Barone V, Peralta JE. Magnetic boron nitride nanoribbons with tunable electronic properties. Nano Letters. 8: 2210-4. PMID 18624385 DOI: 10.1021/nl080745j  1
2008 Roy LE, Durakiewicz T, Martin RL, Peralta JE, Scuseria GE, Olson CG, Joyce JJ, Guziewicz E. Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory. Journal of Computational Chemistry. 29: 2288-94. PMID 18615406 DOI: 10.1002/jcc.21036  0.72
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  0.72
2006 Hod O, Peralta JE, Scuseria GE. First-principles electronic transport calculations in finite elongated systems: a divide and conquer approach. The Journal of Chemical Physics. 125: 114704. PMID 16999498 DOI: 10.1063/1.2349482  0.72
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  0.72
2005 Peralta JE, Batista ER, Scuseria GE, Martin RL. All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6). Journal of Chemical Theory and Computation. 1: 612-6. PMID 26641682 DOI: 10.1021/ct050047g  0.84
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  1
2005 Heyd J, Peralta JE, Scuseria GE, Martin RL. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. The Journal of Chemical Physics. 123: 174101. PMID 16375511 DOI: 10.1063/1.2085170  0.72
2005 Melo JI, Ruiz de Azúa MC, Peralta JE, Scuseria GE. Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation. The Journal of Chemical Physics. 123: 204112. PMID 16351245 DOI: 10.1063/1.2133730  0.84
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  1
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  0.72
2005 Peralta JE, Uddin J, Scuseria GE. Scalar relativistic all-electron density functional calculations on periodic systems. The Journal of Chemical Physics. 122: 84108. PMID 15836021 DOI: 10.1063/1.1851973  0.72
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  1
2004 Peralta JE, Scuseria GE. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects. The Journal of Chemical Physics. 120: 5875-81. PMID 15267469 DOI: 10.1063/1.1650309  0.84
2004 Batista ER, Martin RL, Hay PJ, Peralta JE, Scuseria GE. Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches. The Journal of Chemical Physics. 121: 2144-50. PMID 15260768 DOI: 10.1063/1.1768518  0.72
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  1
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  0.32
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