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Juan E Peralta - Publications

Affiliations: 
Central Michigan University, Mount Pleasant, MI, United States 
Area:
Molecular Magnetism, Density Functional Theory
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93 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
2023 Oña OB, Massaccesi GE, Melo JI, Torre A, Lain L, Alcoba DR, Peralta JE. Generalized spin σ-SCF method. The Journal of Chemical Physics. 159. PMID 38047509 DOI: 10.1063/5.0178264  0.318
2023 Fitzhugh HC, Furness JW, Pederson MR, Peralta JE, Sun J. Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes. Journal of Chemical Theory and Computation. PMID 37582098 DOI: 10.1021/acs.jctc.3c00336  0.367
2022 Aebersold LE, Hale AR, Christou G, Peralta JE. Validation of the Green's Function Approximation for the Calculation of Magnetic Exchange Couplings. The Journal of Physical Chemistry. A. 126: 6790-6800. PMID 36129336 DOI: 10.1021/acs.jpca.2c05173  0.349
2022 Mishra P, Yamamoto Y, Chang PH, Nguyen DB, Peralta JE, Baruah T, Zope RR. Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods. The Journal of Physical Chemistry. A. PMID 35302373 DOI: 10.1021/acs.jpca.1c10354  0.393
2020 Bhattarai P, Wagle K, Shahi C, Yamamoto Y, Romero S, Santra B, Zope RR, Peralta JE, Jackson KA, Perdew JP. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation. The Journal of Chemical Physics. 152: 214109. PMID 32505149 DOI: 10.1063/5.0010375  0.392
2020 Sharkas K, Wagle K, Santra B, Akter S, Zope RR, Baruah T, Jackson KA, Perdew JP, Peralta JE. Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America. PMID 32393631 DOI: 10.1073/Pnas.1921258117  0.309
2020 Oña OB, Alcoba DR, Massaccesi GE, Torre A, Lain L, Melo JI, Oliva-Enrich JM, Peralta JE. Magnetic properties of closo-carborane-based Co(II) single-ion complexes with O, S, Se, and Te bridging atoms Polyhedron. 176: 114257. DOI: 10.1016/J.Poly.2019.114257  0.313
2020 Joshi RP, Phillips JJ, Mitchell KJ, Christou G, Jackson KA, Peralta JE. Accuracy of density functional theory methods for the calculation of magnetic exchange couplings in binuclear iron(III) complexes Polyhedron. 176: 114194. DOI: 10.1016/J.Poly.2019.114194  0.806
2020 Singh AP, Joshi RP, Abboud KA, Peralta JE, Christou G. Molecular spin frustration in mixed-chelate Fe5 and Fe6 oxo clusters with high ground state spin values Polyhedron. 176: 114182. DOI: 10.1016/J.Poly.2019.114182  0.376
2019 Zope RR, Yamamoto Y, Diaz CM, Baruah T, Peralta JE, Jackson KA, Santra B, Perdew JP. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 151: 214108. PMID 31822080 DOI: 10.1063/1.5129533  0.399
2019 Johnson AI, Withanage KPK, Sharkas K, Yamamoto Y, Baruah T, Zope RR, Peralta JE, Jackson KA. The effect of self-interaction error on electrostatic dipoles calculated using density functional theory. The Journal of Chemical Physics. 151: 174106. PMID 31703485 DOI: 10.1063/1.5125205  0.437
2019 Schwalbe S, Trepte K, Fiedler L, Johnson AI, Kraus J, Hahn T, Peralta JE, Jackson KA, Kortus J. Interpretation and Automatic Generation of Fermi-Orbital Descriptors. Journal of Computational Chemistry. PMID 31503364 DOI: 10.1002/Jcc.26062  0.472
2019 Shahi C, Bhattarai P, Wagle K, Santra B, Schwalbe S, Hahn T, Kortus J, Jackson KA, Peralta JE, Trepte K, Lehtola S, Nepal NK, Myneni H, Neupane B, Adhikari S, et al. Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of Chemical Physics. 150: 174102. PMID 31067878 DOI: 10.1063/1.5087065  0.407
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  0.625
2019 Jackson KA, Withanage KPK, Peralta JE. Comment: "Additional Insights between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT". The Journal of Physical Chemistry. A. PMID 31009221 DOI: 10.1021/Acs.Jpca.9B02516  0.302
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  0.323
2018 Trepte K, Schwalbe S, Hahn T, Kortus J, Kao DY, Yamamoto Y, Baruah T, Zope RR, Withanage KPK, Peralta JE, Jackson KA. Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. Journal of Computational Chemistry. PMID 30589095 DOI: 10.1002/Jcc.25767  0.317
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  0.442
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  0.481
2018 Withanage KPK, Trepte K, Peralta JE, Baruah T, Zope R, Jackson KA. On the question of the total energy in the Fermi-Löwdin orbital self-interaction correction method. Journal of Chemical Theory and Computation. PMID 29986131 DOI: 10.1021/Acs.Jctc.8B00344  0.398
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  0.306
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  0.511
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  0.817
2016 Krepel D, Peralta JE, Scuseria GE, Hod O. Graphene Nanoribbons-Based Ultrasensitive Chemical Detectors Journal of Physical Chemistry C. 120: 3791-3797. DOI: 10.1021/Acs.Jpcc.5B11133  0.45
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  0.598
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  0.637
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  0.564
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  0.683
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  0.821
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  0.686
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  0.827
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  0.829
2013 Phillips JJ, Peralta JE, Christou G. Magnetic couplings in spin frustrated Fe7 III Disklike Clusters Journal of Chemical Theory and Computation. 9: 5585-5589. DOI: 10.1021/ct4007376  0.767
2013 Abate BA, Peralta JE. The performance of density functional approximations for the structures and relative energies of minimum energy crossing points Chemical Physics Letters. 590: 227-230. DOI: 10.1016/J.Cplett.2013.10.065  0.419
2013 Melo JI, Phillips JJ, Peralta JE. Structural dependence of magnetic exchange coupling parameters in transition-metal complexes Chemical Physics Letters. 557: 110-113. DOI: 10.1016/J.Cplett.2012.12.013  0.804
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  0.809
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  0.827
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  0.815
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  0.726
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  0.822
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  0.465
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  0.68
2010 Philips JJ, Hudspeth MA, Browne PM, Peralta JE. Basis set dependence of atomic spin populations Chemical Physics Letters. 495: 146-150. DOI: 10.1016/J.Cplett.2010.06.046  0.368
2009 Uthaisar C, Barone V, Peralta JE. Lithium adsorption on zigzag graphene nanoribbons Journal of Applied Physics. 106: 113715. DOI: 10.1063/1.3265431  0.661
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  0.772
2008 Barone V, Peralta JE. Magnetic boron nitride nanoribbons with tunable electronic properties. Nano Letters. 8: 2210-4. PMID 18624385 DOI: 10.1021/Nl080745J  0.726
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  0.58
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  0.721
2007 Hod O, Peralta JE, Scuseria GE. Edge effects in finite elongated graphene nanoribbons Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.233401  0.451
2007 Peralta JE, Scuseria GE, Frisch MJ. Noncollinear magnetism in density functional calculations Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.125119  0.62
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  0.486
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  0.706
2006 Peralta JE, Heyd J, Scuseria GE, Martin RL. Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.073101  0.763
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  0.582
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  0.823
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  0.762
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  0.64
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  0.722
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  0.776
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  0.586
2005 Uddin J, Peralta JE, Scuseria GE. Density functional theory study of bulk platinum monoxide Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.155112  0.59
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  0.78
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  0.817
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: 612-616. DOI: 10.1021/ct050047g  0.449
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  0.783
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  0.743
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  0.624
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  0.595
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  0.83
2004 Tormena CF, Rittner R, Contreras RH, Peralta JE. Anomeric Effect on Geminal and Vicinal JHH NMR Coupling Constants Journal of Physical Chemistry A. 108: 7762-7768. DOI: 10.1021/Jp047226Z  0.678
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  0.796
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  0.732
2003 Peralta JE, Scuseria GE, Cheeseman JR, Frisch MJ. Basis set dependence of NMR spin-spin couplings in density functional theory calculations: First row and hydrogen atoms Chemical Physics Letters. 375: 452-458. DOI: 10.1016/S0009-2614(03)00886-8  0.622
2003 Adcock W, Peralta JE, Contreras RH. Computation and analysis of 19F substituent chemical shifts of some bridgehead‐substituted polycyclic alkyl fluorides Magnetic Resonance in Chemistry. 41: 503-508. DOI: 10.1002/Mrc.1202  0.601
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  0.714
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  0.776
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  0.797
2002 Branda MM, Peralta JE, Castellani NJ, Contreras RH. Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide Surface Science. 504: 235-243. DOI: 10.1016/S0039-6028(02)01102-0  0.552
2002 Krivdin LB, Sauer SPA, Peralta JE, Contreras RH. Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 1. Three‐membered rings Magnetic Resonance in Chemistry. 40: 187-194. DOI: 10.1002/Mrc.989  0.669
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  0.78
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  0.787
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  0.768
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  0.771
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  0.79
2000 Peralta JE, Contreras RH, Snyder JP. Natural bond orbital dissection of fluorine–fluorine through-space NMR coupling (JF,F) in polycyclic organic molecules Chemical Communications. 2025-2026. DOI: 10.1039/B006283I  0.621
2000 Contreras RH, Taurian OE, Ortiz FS, Peralta JE. The polar bond–polarizable bond interaction in 1-X,2-methoxy naphthalenes. An experimental and theoretical study Journal of Molecular Structure. 556: 263-273. DOI: 10.1016/S0022-2860(00)00642-6  0.616
2000 Peralta JE, Ruiz de Azúa MC, Contreras RH. On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 105: 165-168. DOI: 10.1007/S002140000198  0.606
2000 Della EW, Lochert IJ, Peralta JE, Contreras RH. A DFT/GIAO/NBO and experimental study of13C SCSs in 1-X-bicyclo[1.1.1]pentanes Magnetic Resonance in Chemistry. 38: 395-402. DOI: 10.1002/1097-458X(200006)38:6<395::Aid-Mrc656>3.0.Co;2-N  0.638
1999 Peralta JE, Azúa MCRd, Contreras RH. Natural bond orbitals analysis of C–H⋯O interactions in NCH/H2O and NCH/OCH2, and their effect on nuclear magnetic shielding constants Journal of Molecular Structure-Theochem. 491: 23-31. DOI: 10.1016/S0166-1280(99)00027-5  0.579
1999 Kowalewski DGd, Kowalewski VJ, Peralta JE, Eskuche G, Contreras RH, Esteban AL, Galache MP, Díez E. Intramolecular electric field effect on a 1J(C,H) NMR spin–spin coupling constant. an experimental and theoretical study Magnetic Resonance in Chemistry. 37: 227-231. DOI: 10.1002/(Sici)1097-458X(199903)37:3<227::Aid-Mrc438>3.0.Co;2-2  0.608
1999 Adcock W, Lünsmann D, Peralta JE, Contreras RH. DFT–GIAO and DFT–NBO studies of the origin of 19F NMR shielding effects in alkyl fluorides † Magnetic Resonance in Chemistry. 37: 167-172. DOI: 10.1002/(Sici)1097-458X(199903)37:3<167::Aid-Mrc422>3.0.Co;2-K  0.526
1999 Peralta JE, Contreras RH, Taurian OE, Ortiz FS, Kowalewski DGd, Kowalewski VJ. Methyl β‐substituent effect on NMR 17O chemical shifts in two‐coordinated oxygen atoms: DFT GIAO and NBO and experimental studies Magnetic Resonance in Chemistry. 37: 31-35. DOI: 10.1002/(Sici)1097-458X(199901)37:1<31::Aid-Mrc396>3.0.Co;2-E  0.532
1998 Peralta JE, Azúa MCRD, Contreras RH. Electrostatic effect of the polar bond–polarizable bond interaction on 13C chemical shifts International Journal of Quantum Chemistry. 70: 105-112. DOI: 10.1002/(Sici)1097-461X(1998)70:1<105::Aid-Qua8>3.0.Co;2-Y  0.556
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