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1

Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides

Oriana Brea, Marcos Loroño, Edgar Marquez, Jose R. Mora, Tania Cordova, Gabriel Chuchani

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

2

Quantum chemical calculations of the thermal isomerization of 2-methyl-4,5-dihydrofuran

Oriana Brea, Marcos Loroño, Tania Cordova, Gabriel Chuchani

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 587 KB

english, 2012

3

On the stability of [(uracil)2-Cu]2+ complexes in the gas phase. Different pathways for the formation of [(uracil-H)(uracil)-Cu]+ monocations

Brea, Oriana, Yáñez, Manuel, Mó, Otilia, Lamsabhi, Al Mokhtar

Journal:

Organic & Biomolecular Chemistry

Year:

2013

Language:

english

File:

PDF, 1.50 MB

english, 2013

4

Behavior of the Position–Spread Tensor in Diatomic Systems

Brea, Oriana, El Khatib, Muammar, Angeli, Celestino, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.15 MB

english, 2013

5

Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor

El Khatib, Muammar, Brea, Oriana, Fertitta, Edoardo, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry, Paulus, Beate

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2015

Language:

english

File:

PDF, 472 KB

english, 2015

6

The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules

Brea, Oriana, El Khatib, Muammar, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry, Angeli, Celestino

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 601 KB

english, 2016

7

Inside Cover: Why Is the Spontaneous Deprotonation of [Cu(uracil) 2 ] 2+ Complexes Accompanied by Enolization of the System? (ChemPhysChem 11/2015)

Brea, Oriana, Yáñez, Manuel, Mó, Otilia, Lamsabhi, Al Mokhtar

Journal:

Year:

2015

File:

PDF, 1.95 MB

2015

8

Creating σ-Holes through the Formation of Beryllium Bonds

Brea, Oriana, Mó, Otilia, Yáñez, Manuel, Alkorta, Ibon, Elguero, José

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 2.66 MB

english, 2015

9

Ga + Basicity and Affinity Scales Based on High-Level Ab Initio Calculations

Brea, Oriana, Mó, Otilia, Yáñez, Manuel

Journal:

Year:

2015

Language:

english

File:

PDF, 1.65 MB

english, 2015

10

Why Is the Spontaneous Deprotonation of [Cu(uracil) 2 ] 2+ Complexes Accompanied by Enolization of the System?

Brea, Oriana, Yáñez, Manuel, Mó, Otilia, Lamsabhi, Al Mokhtar

Journal:

Year:

2015

Language:

english

File:

PDF, 3.05 MB

english, 2015

11

On the existence of intramolecular one-electron Be–Be bonds

Brea, Oriana, Mó, Otilia, Yáñez, Manuel, Alkorta, Ibon, Elguero, José

Journal:

Chemical Communications

Year:

2016

Language:

english

File:

PDF, 979 KB

english, 2016

12

Exergonic and Spontaneous Production of Radicals through Beryllium Bonds

Brea, Oriana, Alkorta, Ibon, Mó, Otilia, Yáñez, Manuel, Elguero, José, Corral, Inés

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 767 KB

english, 2016

13

Exergonic and Spontaneous Production of Radicals through Beryllium Bonds

Brea, Oriana, Alkorta, Ibon, Mó, Otilia, Yáñez, Manuel, Elguero, José, Corral, Inés

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 824 KB

english, 2016

14

Beryllium-based Anion sponges. Close relatives of proton sponges.

Brea, Oriana, Corral Perez, Ines, Mo, Otilia, Yañez, Manuel, Alkorta, Ibon, Elguero, Jose

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 1.69 MB

english, 2016

15

The total position-spread tensor: Spin partition

El Khatib, Muammar, Brea, Oriana, Fertitta, Edoardo, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 671 KB

english, 2015

16

Inside Cover: Beryllium-Based Anion Sponges: Close Relatives of Proton Sponges (Chem. Eur. J. 51/2016)

Brea, Oriana, Corral, Inés, Mó, Otilia, Yáñez, Manuel, Alkorta, Ibon, Elguero, José

Journal:

Chemistry - A European Journal

Year:

2016

File:

PDF, 2.65 MB

2016

17

Are beryllium-containing biphenyl derivatives efficient anion sponges?

Brea, Oriana, Mó, Otilia, Yáñez, Manuel, Montero-Campillo, M. Merced, Alkorta, Ibon, Elguero, José

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.17 MB

english, 2018

18

Super Strong Be-Be Bonds: A Theoretical Insight into the Electronic Structure of Be-Be Complexes with Radical Ligands

Brea, Oriana, Corral, Ines

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 1007 KB

english, 2018

19

Molecular modelling of the H₂ adsorptive properties of tetrazolate-based MOFs: from the cluster approach to periodic simulations (I).

Brea, Oriana, Luna, Alberto, Díaz, Cristina, Corral Perez, Ines

Journal:

Year:

2018

Language:

english

File:

PDF, 2.94 MB

english, 2018

20

Mechanism(s) of thermal decomposition of N-Nitrosoamides: A density functional theory study

Brea, Oriana, Daver, Henrik, Rebek, Julius, Himo, Fahmi

Journal:

Year:

2018

Language:

english

File:

PDF, 1.85 MB

english, 2018

21

Modulating the intrinsic reactivity of molecules through non-covalent interactions

Montero-Campillo, M. Merced, Brea, Oriana, Mó, Otilia, Alkorta, Ibon, Elguero, José, Yáñez, Manuel

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.47 MB

english, 2019

22

Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives

Montero-Campillo, M. Merced, Brea, Oriana, Mó, Otilia, Alkorta, Ibon, Elguero, José, Yáñez, Manuel

Journal:

Theoretica Chimica Acta

Year:

2019

Language:

english

File:

PDF, 1.88 MB

english, 2019

23

Mechanisms of Formation and Rearrangement of Benziodoxole-Based CF 3 and SCF 3 Transfer Reagents

Brea, Oriana, Szabo, Kalman J., Himo, Fahmi

Journal:

Journal of Organic Chemistry

Year:

2020

File:

PDF, 2.32 MB

2020