J. Peralta

发表

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

O. Hod, V. Barone, J. Peralta, 2011 .

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.

Richard L. Martin, Juan E Peralta, Gustavo E Scuseria, 2005, The Journal of chemical physics.

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

M. Fornari, V. Barone, J. Peralta, 2019, ACS applied materials & interfaces.

Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

Richard L. Martin, Gustavo E. Scuseria, Juan E. Peralta, 2006 .

Assessment of Density Functionals for Predicting One-Bond Carbon-Hydrogen NMR Spin-Spin Coupling Constants.

Gustavo E. Scuseria, Juan E. Peralta, Verónica Barone, 2005, Journal of chemical theory and computation.

Density Functional Theory Calculation of Indirect Nuclear Magnetic Resonance Spin−Spin Coupling Constants in C70

G. Scuseria, V. Barone, J. Peralta, 2004 .

Local Noncollinear Spin Analysis.

J. Peralta, R. Joshi, Bayileyegn A. Abate, 2017, Journal of chemical theory and computation.

Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR Couplings: A Comparison of SOPPA and DFT Methods

J. Snyder, V. Barone, J. Peralta, 2003 .

Natural bond orbital dissection of fluorine–fluorine through-space NMR coupling (JF,F) in polycyclic organic molecules

J. Snyder, J. Peralta, R. H. Contreras, 2000 .

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.

J. Perdew, B. Santra, J. Peralta, 2019, The Journal of chemical physics.

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

G. Scuseria, O. Hod, V. Barone, 2011, Accounts of chemical research.

Stretched or noded orbital densities and self-interaction correction in density functional theory.

Susi Lehtola, Tunna Baruah, Sebastian Schwalbe, 2019, The Journal of chemical physics.

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory.

J. Peralta, K. Jackson, K. Sharkas, 2019, The Journal of chemical physics.

Comment on "Additional Insights Between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT".

J. Peralta, K. Jackson, K. Withanage, 2019, Journal of Physical Chemistry A.

Magnetic Properties of High-Nuclearity Fex-oxo (x = 7, 22, 24) Clusters Analyzed by a Multipronged Experimental, Computational, and Magnetostructural Correlation Approach.

K. Abboud, J. Peralta, G. Christou, 2022, Inorganic chemistry.

Accelerating the discovery of battery electrode materials through data mining and deep learning models

V. Barone, J. Peralta, I. A. Moses, 2022, Journal of Power Sources.

Magnetic boron nitride nanoribbons with tunable electronic properties.

V. Barone, J. Peralta, 2008, Nano letters.

Validation of the Green's Function Approximation for the Calculation of Magnetic Exchange Couplings.

J. Peralta, G. Christou, Ashlyn R Hale, 2022, The journal of physical chemistry. A.

Synthesis, Structure, and Magnetic Properties of an Fe36 Dimethylarsinate Cluster: The Largest "Ferric Wheel".

K. Abboud, J. Peralta, G. Christou, 2022, Inorganic chemistry.

Iron(III)-Oxo Cluster Chemistry with Dimethylarsinate Ligands: Structures, Magnetic Properties, and Computational Studies.

K. Abboud, J. Peralta, G. Christou, 2020, Inorganic chemistry.

Molecular spin frustration in mixed-chelate Fe5 and Fe6 oxo clusters with high ground state spin values

K. Abboud, J. Peralta, G. Christou, 2020 .

Computation and analysis of 19F substituent chemical shifts of some bridgehead‐substituted polycyclic alkyl fluorides

J. Peralta, W. Adcock, R. H. Contreras, 2003 .

A DFT/GIAO/NBO and experimental study of 13C SCSs in 1‐X‐bicyclo[1.1.1]pentanes

E. W. Della, I. J. Lochert, J. Peralta, 2000 .

DFT–GIAO and DFT–NBO studies of the origin of 19F NMR shielding effects in alkyl fluorides

J. Peralta, W. Adcock, R. H. Contreras, 1999 .

Methyl β‐substituent effect on NMR 17O chemical shifts in two‐coordinated oxygen atoms: DFT GIAO and NBO and experimental studies

F. S. Ortiz, J. Peralta, O. Taurian, 1999 .

Electrostatic effect of the polar bond–polarizable bond interaction on 13C chemical shifts

J. Peralta, R. H. Contreras, M. Azúa, 1998 .

Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 1. Three‐membered rings

J. Peralta, S. Sauer, L. Krivdin, 2002 .

Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde

V. Barone, J. Peralta, D. Zaccari, 2003 .

Advances in Theoretical and Physical Aspects of Spin—Spin Coupling Constants

J. Facelli, V. Barone, J. Peralta, 2005 .

Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants

V. Barone, J. Peralta, R. H. Contreras, 2001 .

Through-bond and through-space J(FF) spin-spin coupling in peridifluoronaphthalenes: accurate DFT evaluation of the four contributions.

J. Snyder, V. Barone, J. Peralta, 2001, Journal of the American Chemical Society.

Graphene Nanoribbons-Based Ultrasensitive Chemical Detectors

G. Scuseria, O. Hod, D. Krepel, 2016 .

Analysis of spin frustration in an FeIII7 cluster using a combination of computational, experimental, and magnetostructural correlation methods

K. Abboud, J. Peralta, G. Christou, 2022, Polyhedron.

On the capriciousness of the FCCF Karplus curve.

J. Snyder, V. Barone, J. Peralta, 2002, Journal of the American Chemical Society.

Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: 2. The anomeric effects on 1 J (C, H) couplings and its dependence on solvent

J. Snyder, V. Barone, J. Peralta, 2002 .

Noncollinear magnetism in density functional calculations

G. Scuseria, M. Frisch, J. Peralta, 2006, cond-mat/0612604.

Advances in theoretical and physical aspects of spin-spin coupling constants

J. Facelli, J. Peralta, R. H. Contreras, 1993 .

Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization.

J. Peralta, J. Phillips, 2012, Journal of chemical theory and computation.

Basis set dependence of atomic spin populations

Juan E. Peralta, J. Peralta, Jordan J. Philips, 2010 .

Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods.

D. B. Nguyen, J. Peralta, T. Baruah, 2022, The journal of physical chemistry. A.

Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals.

J. Peralta, J. I. Melo, 2010, Journal of chemical theory and computation.

Magnetic Couplings in Spin Frustrated Fe7III Disklike Clusters

J. Peralta, G. Christou, J. Phillips, 2013 .

The polar bond–polarizable bond interaction in 1-X,2-methoxy naphthalenes. An experimental and theoretical study

F. S. Ortiz, J. Peralta, O. Taurian, 2000 .

Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations.

G. Scuseria, O. Hod, J. Peralta, 2015, Journal of chemical theory and computation.

Accuracy of density functional theory methods for the calculation of magnetic exchange couplings in binuclear iron(III) complexes

J. Peralta, K. Jackson, G. Christou, 2020 .

Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

G. Scuseria, M. Frisch, J. Cheeseman, 2003 .

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

V. Barone, J. Peralta, L. Krivdin, 2001 .

Magnetic exchange couplings evaluated with Rung 3.5 density functionals.

Benjamin G. Janesko, J. Peralta, J. Phillips, 2011, Journal of Chemical Physics.

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

J. Peralta, J. Phillips, 2014, The journal of physical chemistry. A.

Natural bond orbitals analysis of C–H⋯O interactions in NCH/H2O and NCH/OCH2, and their effect on nuclear magnetic shielding constants

J. Peralta, R. H. Contreras, M. Azúa, 1999 .

Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide

J. Peralta, N. Castellani, M. Branda, 2002 .

Prediction of vicinal proton–proton coupling constants 3 J HH from density functional theory calculations

V. Barone, J. Peralta, R. H. Contreras, 2005 .

DFT Calculation of NMR JFF Spin−Spin Coupling Constants in Fluorinated Pyridines

J. Snyder, V. Barone, J. Peralta, 2002 .

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

Rubén H. Contreras, Juan E. Peralta, Verónica Barone, 2001, J. Comput. Chem..

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.

J. Peralta, J. Phillips, 2013, The Journal of chemical physics.

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

Brandon W. Whitman, V. Barone, J. Peralta, 2010, ACS nano.

Interpretation and Automatic Generation of Fermi‐Orbital Descriptors

Sebastian Schwalbe, Kai Trepte, Lenz Fiedler, 2019, J. Comput. Chem..

Scalar relativistic all-electron density functional calculations on periodic systems.

Juan E Peralta, Gustavo E Scuseria, G. Scuseria, 2005, The Journal of chemical physics.

Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches.

Juan E Peralta, Enrique R Batista, Gustavo E Scuseria, 2004, The Journal of chemical physics.

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

V. Barone, J. Peralta, B. Ozdemir, 2015, The journal of physical chemistry letters.

Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory

Gustavo E. Scuseria, Richard L. Martin, Lindsay E. Roy, 2008, J. Comput. Chem..

Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects.

Juan E Peralta, Gustavo E Scuseria, G. Scuseria, 2004, The Journal of chemical physics.

Density functional theory study of bulk platinum monoxide

G. Scuseria, J. Peralta, J. Uddin, 2005 .

Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions.

J. Perdew, J. Peralta, J. Johnson, 2022, The Journal of chemical physics.

Self-interaction error overbinds water clusters but cancels in structural energy differences

J. Perdew, B. Santra, J. Peralta, 2020, Proceedings of the National Academy of Sciences.

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.

J. Perdew, B. Santra, J. Peralta, 2020, The Journal of chemical physics.

Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

J. Peralta, K. Jackson, K. Sharkas, 2019, Journal of Physics: Conference Series.

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

J. Perdew, J. Peralta, K. Jackson, 2019, Physical Review A.

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation.

J. Peralta, J. Johnson, K. Jackson, 2018, The journal of physical chemistry. A.

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.

Tunna Baruah, Kai Trepte, Juan E Peralta, 2018, The Journal of chemical physics.

Substituent effects on scalar J(13C, 13C) couplings in pyrimidines. An experimental and DFT study

V. Barone, J. Peralta, E. Díez, 2004, Magnetic resonance in chemistry : MRC.

Magnetic control over the fundamental structure of atomic wires

O. Hod, J. Peralta, A. Vilan, 2022, Nature Communications.

Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations.

J. Peralta, J. Phillips, R. P. Joshi, 2016, Journal of chemical theory and computation.

Lithium adsorption on zigzag graphene nanoribbons

Chananate Uthaisar, V. Barone, J. Peralta, 2009, 0910.5154.

NMR Scalar Couplings and Molecular Interactions

V. Barone, J. Peralta, R. Contreras, 2004 .

How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?

J. Peralta, K. Jackson, K. Sharkas, 2021, Physical chemistry chemical physics : PCCP.

Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method

J. Perdew, D. B. Nguyen, J. Peralta, 2021 .

First-principles electronic transport calculations in finite elongated systems: a divide and conquer approach.

Juan E Peralta, Oded Hod, Gustavo E Scuseria, 2006, The Journal of chemical physics.

Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes.

G. Scuseria, V. Barone, J. Peralta, 2006, The Journal of chemical physics.

Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons.

Juan E Peralta, Oded Hod, Gustavo E Scuseria, 2007, Nano letters.

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method.

J. Peralta, M. Pederson, J. I. Melo, 2023, The journal of physical chemistry. A.

Magnetic exchange couplings from constrained density functional theory: an efficient approach utilizing analytic derivatives.

J. Peralta, J. Phillips, 2011, The Journal of chemical physics.

Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes

G. Scuseria, V. Barone, J. Peralta, 2005 .

The role of range-separated Hartree-Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes.

J. Peralta, J. Phillips, 2011, The Journal of chemical physics.

Optical transitions in metallic single-walled carbon nanotubes.

Juan E Peralta, Gustavo E Scuseria, Verónica Barone, 2005, Nano letters.

Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes.

Juan E Peralta, Michael Wert, Gustavo E Scuseria, 2005, Nano letters.

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.

G. Scuseria, J. Peralta, J. I. Melo, 2005, The Journal of chemical physics.

Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory

A. Nitzan, O. Hod, J. Peralta, 2023, Journal of chemical theory and computation.

Magnetic exchange couplings from noncollinear spin density functional perturbation theory.

V. Barone, J. Peralta, 2008, The Journal of chemical physics.

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.

J. Peralta, O. Oña, J. I. Melo, 2018, Inorganic chemistry.

Edge effects in finite elongated graphene nanoribbons

G. Scuseria, O. Hod, J. Peralta, 2007, 0709.3134.

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method.

Tunna Baruah, Kai Trepte, Juan E Peralta, 2018, Journal of chemical theory and computation.

Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction

Koblar A. Jackson, Tunna Baruah, Sebastian Schwalbe, 2018, J. Comput. Chem..

All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6).

Juan E Peralta, Enrique R Batista, Gustavo E Scuseria, 2005, Journal of chemical theory and computation.

Magnetic properties of closo-carborane-based Co(II) single-ion complexes with O, S, Se, and Te bridging atoms

J. Peralta, O. Oña, J. I. Melo, 2020 .

Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands.

J. Peralta, O. Oña, J. I. Melo, 2019, Inorganic chemistry.

Structural and Magnetic Analysis of a Family of Structurally Related Iron(III)-Oxo Clusters of Metal Nuclearity Fe8, Fe12Ca4, and Fe12La4

K. Abboud, J. Peralta, G. Christou, 2023, Chemistry.

Structural dependence of magnetic exchange coupling parameters in transition-metal complexes

J. Peralta, J. I. Melo, J. Phillips, 2013 .

Anomeric Effect on Geminal and Vicinal JHH NMR Coupling Constants

J. Peralta, C. Tormena, R. Rittner, 2004 .