41 Publications (Page 1 of 2)
2022
Double Rydberg anions, Rydberg radicals and micro-solvated cations with ammonium–water kernels
Opoku, Ernest⋅Opoku, Ernest⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent and Ortiz, Joseph V
Physical Chemistry Chemical Physics : PCCP, vol. 24, (no. 30), pp. 18347-18360, 2022. | Journal Article
2019
Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH3)4@12NH3, M = Li, Be+, B2
Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos
The Journal of Physical Chemistry A, 2019-11-06. | Journal Article
 
Dyson Orbitals and Double Rydberg Anions: Methylated, Annulated and Paramagnetic
Díaz-Tinoco, Manuel Alejandro and Ortiz, Joseph Vincent
The Journal of Physical Chemistry A, 2019-12-03. | Journal Article
 
Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6
Almeida, Nuno M. S⋅Almeida, Nuno M. S⋅Almeida, Nuno M. S.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos
Physical Chemistry Chemical Physics, 2019-00-00. | Journal Article
 
Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6Electronic supplementary information (ESI) available: Fig. S1 depicts the active orbitals. Optimal geometries and harmonic vibrational frequencies, are listed in Tables S1-S6. P3+ electron binding energies are given in Tables S7-S14. Table S15 lists adiabatic electron binding energies and Table S16 lists absolute energies for all optimal C2v and C1 structures. See DOI: 10.1039/c8cp07420h
Almeida, Nuno M. S⋅Almeida, Nuno M. S⋅Paw owski, Filip⋅Paw owski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos and Miliordos, Evangelos
(no. 13), pp. 797, 20190327. | Journal Article
2018
Aufbau Rules for Solvated Electron Precursors: Be(NH3)4 0,± Complexes and Beyond
Ariyarathna, Isuru R.⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Khan, Shahriar N⋅Khan, Shahriar N⋅Khan, Shahriar N.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos
The Journal of Physical Chemistry Letters, vol. 9, (no. 1), pp. 88, 20180104. | Journal Article
 
Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursors.
Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Paw owski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos
Physical chemistry chemical physics : PCCP, September 13, 2018. | Journal Article
2017
Aufbau Rules for Solvated Electron Precursors: Be(NH 3 ) 4 0,± Complexes and Beyond
Ariyarathna, Isuru Rangana⋅Ariyarathna, Isuru Rangana⋅Khan, Shahriar N⋅Khan, Shahriar N⋅Pawlowski, Filip⋅Pawlowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos and Miliordos, Evangelos
The journal of physical chemistry letters, 2017-Dec-12. | Journal Article
2016
Ab initio electron propagator calculations of transverse conduction through DNA nucleotide bases in 1-nm nanopore corroborate third generation sequencing.
Kletsov, Aleksey A⋅Glukhovskoy, Evgeny G⋅Chumakov, Aleksey S and Ortiz, Joseph V
Biochimica et biophysica acta, vol. 1860, (no. 1 Pt A), pp. 140-145, January 2016. | Journal Article
 
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)].
Díaz-Tinoco, Manuel and Ortiz, J V
The Journal of chemical physics, vol. 145, (no. 14), pp. 147101, October 14, 2016. | Journal Article
 
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.
Díaz-Tinoco, Manuel and Ortiz, Joseph Vincent
(pp. 2945-2946). September 19, 2016
 
Composite electron propagator methods for calculating ionization energies.
Díaz-Tinoco, Manuel⋅Dolgounitcheva, O⋅Zakrzewski, V G and Ortiz, J V
The Journal of chemical physics, vol. 144, (no. 22), pp. 224110, June 14, 2016. | Journal Article
 
Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.
Dolgounitcheva, O⋅Díaz-Tinoco, Manuel⋅Zakrzewski, V G⋅Richard, Ryan M⋅Marom, Noa⋅Sherrill, C David and Ortiz, J V
Journal of chemical theory and computation, December 16, 2016. | Journal Article
2015
NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules.
Corzo, H H⋅Galano, Annia⋅Dolgounitcheva, O⋅Zakrzewski, V G and Ortiz, J V
The journal of physical chemistry. A, vol. 119, (no. 33), pp. 8813-8821, August 20, 2015. | Journal Article
2014
Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.
Hahn, David K⋅RaghuVeer, Krishans and Ortiz, J V
The journal of physical chemistry. A, vol. 118, (no. 19), pp. 3514-3524, May 15, 2014. | Journal Article
 
Electron propagator calculations on the ground and excited states of C60(-).
Zakrzewski, V G⋅Dolgounitcheva, O and Ortiz, J V
The journal of physical chemistry. A, vol. 118, (no. 35), pp. 7424-7429, September 4, 2014. | Journal Article
 
Valence-bound and diffuse-bound anions of 5-azauracil.
Corzo, H H⋅Dolgounitcheva, O⋅Zakrzewski, V G and Ortiz, J V
The journal of physical chemistry. A, vol. 118, (no. 34), pp. 6908-6913, August 28, 2014. | Journal Article
 
Vertical ionization energies of free radicals and electron detachment energies of their anions: a comparison of direct and indirect methods versus experiment.
Pérez-González, Adriana⋅Galano, Annia and Ortiz, J V
The journal of physical chemistry. A, vol. 118, (no. 31), pp. 6125-6131, August 7, 2014. | Journal Article
2013
A generalized any-particle propagator theory: prediction of proton affinities and acidity properties with the proton propagator.
Díaz-Tinoco, Manuel⋅Romero, Jonathan⋅Ortiz, Joseph V⋅Reyes, Andrés and Flores-Moreno, Roberto
The Journal of chemical physics, vol. 138, (no. 19), pp. 194108, 2013/May/21. | Journal Article
 
Assignment of photoelectron spectra of halide-water clusters: contrasting patterns of delocalization in Dyson orbitals.
Dolgounitcheva, O⋅Zakrzewski, V G and Ortiz, Joseph V
The Journal of chemical physics, vol. 138, (no. 16), pp. 164317, 2013/Apr/28. | Journal Article
 
Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers.
Beste, A.⋅Vázquez-Mayagoitia, Álvaro and Ortiz, J V
The Journal of chemical physics, vol. 138, (no. 7), pp. 074101, 2013/Feb/21. | Journal Article
 
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry
Ortiz, Joseph Vincent
Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 3, (no. 2), pp. 142, March/April 2013. | Journal Article
 
Photoelectron spectroscopy of the 6-azauracil anion.
Chen, Jing⋅Buonaugurio, Angela⋅Dolgounitcheva, Olga⋅Zakrzewski, V G⋅Bowen, Kit H and Ortiz, Joseph V
The journal of physical chemistry. A, vol. 117, (no. 6), pp. 1079-82, 2013/Feb/14. | Journal Article
2012
Electron detachment energies of aqueous and cluster halide anions from electron propagator calculations with the polarizable continuum model
Dolgounitcheva, Olga⋅Zakrzewski, Viatcheslav G and Ortiz, Joseph Vincent
International Journal of Quantum Chemistry, vol. 112, (no. 24), pp. 3848, 15 December 2012. | Journal Article
 
Valence and diffuse-bound anions of noble-gas complexes with uracil.
Streit, Lívia⋅Streit, L.⋅Dolgounitcheva, O.⋅Dolgounitcheva, O⋅Zakrzewski, V G⋅Zakrzewski, V.G.⋅Ortiz, J.V. and Ortiz, Joseph V
The Journal of chemical physics, vol. 137, (no. 19), pp. 194310, 2012/Nov/21. | Journal Article