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Items: 1 to 20 of 114

1.

A generalized any-particle propagator theory: prediction of proton affinities and acidity properties with the proton propagator.

Díaz-Tinoco M, Romero J, Ortiz JV, Reyes A, Flores-Moreno R.

J Chem Phys. 2013 May 21;138(19):194108. doi: 10.1063/1.4805030.

PMID:
23697410
2.

Calculation of positron binding energies using the generalized any particle propagator theory.

Romero J, Charry JA, Flores-Moreno R, Varella MT, Reyes A.

J Chem Phys. 2014 Sep 21;141(11):114103. doi: 10.1063/1.4895043.

PMID:
25240341
3.

Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach.

Pedraza-González L, Romero J, Alí-Torres J, Reyes A.

Phys Chem Chem Phys. 2016 Oct 5;18(39):27185-27189.

PMID:
27711707
4.

Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protons.

Pedraza-González L, Charry J, Quintero W, Alí-Torres J, Reyes A.

Phys Chem Chem Phys. 2017 Sep 27;19(37):25324-25333. doi: 10.1039/c7cp04936f.

PMID:
28890980
5.

A generalized any particle propagator theory: assessment of nuclear quantum effects on electron propagator calculations.

Romero J, Posada E, Flores-Moreno R, Reyes A.

J Chem Phys. 2012 Aug 21;137(7):074105.

PMID:
22920101
6.
7.

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.

Teale AM, De Proft F, Tozer DJ.

J Chem Phys. 2008 Jul 28;129(4):044110. doi: 10.1063/1.2961035.

PMID:
18681637
8.

Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions.

Dolgounitcheva O, Zakrzewski VG, Ortiz JV.

J Chem Phys. 2011 Feb 21;134(7):074305. doi: 10.1063/1.3555179.

PMID:
21341842
9.

Electronic properties of liquid ammonia: a sequential molecular dynamics/quantum mechanics approach.

Almeida TS, Coutinho K, Costa Cabral BJ, Canuto S.

J Chem Phys. 2008 Jan 7;128(1):014506. doi: 10.1063/1.2804420.

PMID:
18190203
10.
11.

The arsenic clusters Asn (n = 1-5) and their anions: structures, thermochemistry, and electron affinities.

Zhao Y, Xu W, Li Q, Xie Y, Schaefer HF 3rd.

J Comput Chem. 2004 May;25(7):907-20.

PMID:
15027104
12.

Microhydration of 9-methylguanine:1-methylcytosine base pair and its radical anion: a density functional theory study.

Chen HY, Hsu SC, Kao CL.

Phys Chem Chem Phys. 2010 Feb 14;12(6):1253-63. doi: 10.1039/b920603e. Epub 2009 Dec 23.

PMID:
20119603
13.

An improved cluster pair correlation method for obtaining the absolute proton hydration energy and enthalpy evaluated with an expanded data set.

Donald WA, Williams ER.

J Phys Chem B. 2010 Oct 21;114(41):13189-200. doi: 10.1021/jp1068945.

PMID:
20863092
14.

Independent particle theory with electron correlation.

Beste A, Bartlett RJ.

J Chem Phys. 2004 May 8;120(18):8395-404.

PMID:
15267763
15.
16.
17.

Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions.

Chakraborty A, Pak MV, Hammes-Schiffer S.

J Chem Phys. 2008 Jul 7;129(1):014101. doi: 10.1063/1.2943144. Erratum in: J Chem Phys. 2011 Feb 21;134(7):079902.

PMID:
18624464
18.

Ab initio and electron propagator theory study of boron hydrides.

Tian SX.

J Phys Chem A. 2005 Jun 23;109(24):5471-80.

PMID:
16839075
19.

Assessment of transition operator reference states in electron propagator calculations.

Flores-Moreno R, Zakrzewski VG, Ortiz JV.

J Chem Phys. 2007 Oct 7;127(13):134106.

PMID:
17919010

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