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Juan E. Peralta
Juan E. Peralta
Department of Physics and Science of Advanced Materials Program, Central Michigan University
Dirección de correo verificada de cmich.edu - Página principal
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Gaussian 09 Revision D. 01
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
56788*2014
Gaussian 16, Gaussian
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
Inc., Wallingford CT 2016, 2016
2693*2016
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
J Heyd, JE Peralta, GE Scuseria, RL Martin
The Journal of chemical physics 123 (17), 174101, 2005
17202005
Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons
O Hod, V Barone, JE Peralta, GE Scuseria
Nano letters 7 (8), 2295-2299, 2007
6112007
Angular dependence of spin-spin coupling constants
RH Contreras, JE Peralta
Progress in nuclear magnetic resonance spectroscopy 37 (4), 321-425, 2000
3462000
Magnetic boron nitride nanoribbons with tunable electronic properties
V Barone, JE Peralta
Nano letters 8 (8), 2210-2214, 2008
3432008
Basis set dependence of NMR spin–spin couplings in density functional theory calculations: First row and hydrogen atoms
JE Peralta, GE Scuseria, JR Cheeseman, MJ Frisch
Chemical physics letters 375 (5-6), 452-458, 2003
1952003
Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
JE Peralta, J Heyd, GE Scuseria, RL Martin
Physical Review B 74 (7), 073101, 2006
1902006
Edge effects in finite elongated graphene nanoribbons
O Hod, JE Peralta, GE Scuseria
Physical Review B 76 (23), 233401, 2007
1842007
DFT Calculation of NMR JFF Spin−Spin Coupling Constants in Fluorinated Pyridines
V Barone, JE Peralta, RH Contreras, JP Snyder
The Journal of Physical Chemistry A 106 (23), 5607-5612, 2002
1752002
Lithium adsorption on zigzag graphene nanoribbons
C Uthaisar, V Barone, JE Peralta
Journal of Applied Physics 106 (11), 113715, 2009
1352009
Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional
V Barone, O Hod, JE Peralta, GE Scuseria
Accounts of chemical research 44 (4), 269-279, 2011
1232011
Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes
V Barone, JE Peralta, M Wert, J Heyd, GE Scuseria
Nano letters 5 (8), 1621-1624, 2005
1082005
Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR Couplings:  A Comparison of SOPPA and DFT Methods
V Barone, PF Provasi, JE Peralta, JP Snyder, SPA Sauer, RH Contreras
The Journal of Physical Chemistry A 107 (23), 4748-4754, 2003
1082003
Density functional investigations of the properties and thermochemistry of and using valence-electron and all-electron approaches
ER Batista, RL Martin, PJ Hay, JE Peralta, GE Scuseria
The Journal of chemical physics 121 (5), 2144-2150, 2004
1052004
Through-Bond and Through-Space JFF Spin−Spin Coupling in Peridifluoronaphthalenes:  Accurate DFT Evaluation of the Four Contributions
JE Peralta, V Barone, RH Contreras, DG Zaccari, JP Snyder
Journal of the American Chemical Society 123 (37), 9162-9163, 2001
1022001
Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes
V Barone, JE Peralta, J Uddin, GE Scuseria
The Journal of chemical physics 124 (2), 024709, 2006
1012006
Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 1. Three‐membered rings
LB Krivdin, SPA Sauer, JE Peralta, RH Contreras
Magnetic Resonance in Chemistry 40 (3), 187-194, 2002
932002
Electronic properties of the biphenylene sheet and its one-dimensional derivatives
MA Hudspeth, BW Whitman, V Barone, JE Peralta
ACS nano 4 (8), 4565-4570, 2010
922010
GaussianVersion 3.09; revision A. 1; Gaussian
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
Inc.: Wallingford, CT, 2009
922009
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