Auburn University > COSAM > Chemistry and Biochemistry > J.V.Ortiz >

Ortiz Quantum Chemistry Group

Group Members | Publications | Research | Former Members | Recent Meetings

Publications of J. V. Ortiz

[2016]   [2015]   [2014]   [2013]   [2012]   [2011]   [2010]   [2009]   [2008]   [2007]   [2006]   [2005]   [2004]   [2003]   [2002]   [2001]   [2000]   [1999]   [1998]   [1997]   [1996]   [1995]   [1994]   [1993]   [1992]   [1991]   [1990]   [1989]   [1988]   [1987]   [1986]   [1985]   [1984]   [1983]   [1982]   [1981]   [1980]

2016

A. A. Kletsov*, E. G. Glukhovskoy, A. S. Chumakov and J. V. Ortiz, Ab initio electron propagator calculations of transverse conduction through DNA nucleotide bases in 1-nm nanopore corroborate third generation sequencing, Biochim. Biophys. Acta, General Subjects 160, 140-5 (2016). Request reprint. DOI: 10.1016/j.bbagen.2015.10.013

R. M. Richard, M. S. Marshall, O. Dolgounitcheva, J. V. Ortiz, J. L. Brédas, N. Marom and C. D. Sherrill*, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I: Reference Data at the CCSD(T) Complete Basis Set Limit, J. Chem. Theory Comp. 12, 595-604 (2016). Request reprint. DOI: 10.1021/acs.jctc.5b00875

J. Knight, X. Wang, L. Gallandi, O. Dolgounitcheva, X. Ren, J. V. Ortiz, P. Rinke, T. Körzdörfer and N. Marom*, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods, J. Chem. Theory Comp. 12, 615-626 (2016). Request reprint. DOI: 10.1021/acs.jctc.5b00871

O. Dolgounitcheva, M. Díaz-Tinoco, V. G. Zakrzewski, R. M. Richard, N. Marom, C. D. Sherrill and J. V. Ortiz*, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods, J. Chem. Theory Comp. 12, 627-37 (2016). Request reprint. DOI: 10.1021/acs.jctc.5b00872

M. A. Díaz-Tinoco and J. V. Ortiz*, Comment on ``Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study'' by M. M. Li, J.-F. Li, H. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338, Phys. Chem. Chem. Phys. 18, 15456-7 (2016). Request reprint. DOI: 10.1039/C6CP01897A

M. Díaz-Tinoco, O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Composite Electron Propagator Methods for Calculating Ionization Energies, J. Chem. Phys. 144, 224110/1-11 (2016). Request reprint. Copyright 2016 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. DOI: 10.1063/1.4953666

H. H. Corzo, J. Krosser, A. Galano and J. V. Ortiz*, Numerical Tests of SAC-CI Methods for Calculating Vertical Ionization Energies, Theor. Chem. Acc. 135, 236/1-8 (2016). Request reprint. DOI: 10.1007/s00214-016-1988-4 . Online access

M. Díaz-Tinoco and J. V. Ortiz*, Comment on: "Probing the Properties of Polynuclear Superhalogens without Halogen Ligand via ab Initio Calculations: A Case Study on Double-Bridged [Mg2(CN)5]−1 Anions" by Li et al. , Chem. Phys. Chem. 17, 2945-6 (2016). Request reprint. DOI: 10.1002/cphc.201600519

H. H. Corzo and J. V. Ortiz*, Electron Propagator Theory: Foundations and Predictions, Adv. Quantum Chem. 74, in press.

H. H. Corzo and J. V. Ortiz*, Electron Propagators Based on Generalized Density Operators, Mol. Phys., in press. Request reprint. DOI: 10.1080/00268976.2016.1221534

M. Díaz-Tinoco and J. V. Ortiz*, Comment on: ''Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands'' [J. Chem. Phys. 140, 094301 (2014)] , J. Chem. Phys. 145, 147101/1-2 (2016). Request reprint. Copyright 2016 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. DOI: 10.1063/1.4964502

A. Velasco, C. Lavín, M. Díaz-Tinoco and J. V. Ortiz*, CaH Rydberg Series, Oscillator Strengths and Photoionization Cross Sections from Molecular Quantum Defect and Dyson Orbital Theories, J. Quant. Spectrosc. Radiat. Transf. 187, 161-6 (2017) Request reprint. DOI: 10.1016/j.jqsrt.2016.09.024.

G. Serdaroğlu* and J. V. Ortiz, Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine Structural Chem., in press. DOI: 10.1007/s11224-016-0898-3

A. Martínez Vázquez, A. Galano and J. V. Ortiz, Elena y Gerónimo, Editorial Terracota, México D.F., México, in press.