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- Kestutis Aidas, Celestino Angeli, +81 authors Hans Ã…gren
- Wiley interdisciplinary reviews. Computationalâ€¦
- 2014

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MÃ¸ller-Plesset,â€¦ (More)

- Ibon Alkorta, Mohammad Solimannejad, Patricio F. Provasi, JosÃ© Elguero
- The journal of physical chemistry. A
- 2007

A theoretical study of the complexes formed by the N2F cation (fluorodiazonium ion) and a series of small molecules containing nitrogen atoms have been carried out at the MP2 computational level. Inâ€¦ (More)

- Stefano Pelloni, Patricio F. Provasi, Gabriel I. Pagola, Marta B. Ferraro, Paolo Lazzeretti
- The journal of physical chemistry. A
- 2017

The trace of tensors that account for chiroptical response of the H2O2 molecule is a function of the HO-OH dihedral angle. It vanishes at 0Â° and 180Â°, due to the presence of molecular symmetryâ€¦ (More)

- Gabriel I. Pagola, Marta B. Ferraro, Patricio F. Provasi, Stefano Pelloni, Paolo Lazzeretti
- The Journal of chemical physics
- 2014

Calculations have been carried out for C4H4X2 cyclic molecules, with X=O, S, Se, and Te, characterized by the presence of magnetic-field induced toroidal electron currents and associated orbitalâ€¦ (More)

Ab initio calculations of the spin-spin coupling constants have been carried out for methanand ethanimine, methanaland ethanaloxime at the level of the second order polarization propagatorâ€¦ (More)

- M Natalia C Zarycz, Patricio F. Provasi
- Magnetic resonance in chemistry : MRC
- 2015

The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin-spin coupling constants between atoms eitherâ€¦ (More)

- Patricio F. Provasi, MarÃa L Jimeno, Ibon Alkorta, Felipe Reviriego, JosÃ© Elguero, Jukka Jokisaari
- Magnetic resonance in chemistry : MRC
- 2016

The experimental (1) H nuclear magnetic resonance (NMR) spectrum of 1H-pyrazole was recorded in thermotropic nematic liquid crystal N-(p-ethoxybenzylidene)-p-butylaniline (EBBA) within theâ€¦ (More)

- Natalia Zarycz, Patricio F. Provasi, Gabriel I. Pagola, Marta B. Ferraro, Stefano Pelloni, Paolo Lazzeretti
- Journal of Computational Chemistry
- 2016

In the presence of a static, nonhomogeneous magnetic field, represented by the axial vector B at the origin of the coordinate system and by the polar vector C=âˆ‡Ã—B, assumed to be spatially uniform,â€¦ (More)

- M. Cristina Caputo, Patricio F. Provasi, LucÃa Benitez, Herbert C. Georg, Sylvio Canuto, Kaline Coutinho
- The journal of physical chemistry. A
- 2014

A theoretical study of magnetic properties of hydrogen peroxide in water has been carried out by means of Monte Carlo simulation and quantum mechanics calculations. The solvent effects were evaluatedâ€¦ (More)

- M Natalia C Zarycz, Patricio F. Provasi, Stephan P. A. Sauer
- The Journal of chemical physics
- 2015

It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in theâ€¦ (More)