Bochicchio RC - Search Results

1

Quantum states of physical domains in molecular systems: A three-state model approach.

Bochicchio RC, Maulén B. Bochicchio RC, et al. J Chem Phys. 2023 Dec 21;159(23):234111. doi: 10.1063/5.0182310. J Chem Phys. 2023. PMID: 38108479

2

Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: S_N2 type reactions, a case study.

Lobayan RM, Bochicchio RC, Marturet AD. Lobayan RM, et al. Among authors: bochicchio rc. J Mol Graph Model. 2022 May;112:108121. doi: 10.1016/j.jmgm.2021.108121. Epub 2022 Jan 4. J Mol Graph Model. 2022. PMID: 35066457

3

Topological population analysis and pairing/unpairing electron distribution evolution: Atomic B3⁺ cluster bending mode, a case study.

Lobayan RM, Bochicchio RC, Pérez Del Valle C. Lobayan RM, et al. Among authors: bochicchio rc. J Mol Graph Model. 2020 Nov;100:107696. doi: 10.1016/j.jmgm.2020.107696. Epub 2020 Jul 23. J Mol Graph Model. 2020. PMID: 32763795

4

Do Organometallic CH4-Me(+p) Adducts and X4H(+) (X = P, As) Clusters Undergo Two-Electron Three-Center Interactions? Some Aspects of Discussion.

Lobayan RM, Bochicchio RC. Lobayan RM, et al. Among authors: bochicchio rc. J Phys Chem A. 2015 Jul 9;119(27):7000-12. doi: 10.1021/acs.jpca.5b03267. Epub 2015 Jun 25. J Phys Chem A. 2015. PMID: 26061421

5

Pairing and unpairing electron densities in organic systems: two-electron three center through space and through bonds interactions.

Lobayan RM, Bochicchio RC. Lobayan RM, et al. Among authors: bochicchio rc. J Chem Phys. 2014 May 7;140(17):174302. doi: 10.1063/1.4873547. J Chem Phys. 2014. PMID: 24811636

6

Communication: reduced density matrices in molecular systems: grand-canonical electron states.

Bochicchio RC, Miranda-Quintana RA, Rial D. Bochicchio RC, et al. J Chem Phys. 2013 Nov 21;139(19):191101. doi: 10.1063/1.4832495. J Chem Phys. 2013. PMID: 24320307

7

Note: Energy convexity and density matrices in molecular systems.

Bochicchio RC, Rial D. Bochicchio RC, et al. J Chem Phys. 2012 Dec 14;137(22):226101. doi: 10.1063/1.4771955. J Chem Phys. 2012. PMID: 23249035

8

Determination of Local Spins by Means of a Spin-Free Treatment.

Alcoba DR, Torre A, Lain L, Bochicchio RC. Alcoba DR, et al. Among authors: bochicchio rc. J Chem Theory Comput. 2011 Nov 8;7(11):3560-6. doi: 10.1021/ct200594f. Epub 2011 Sep 30. J Chem Theory Comput. 2011. PMID: 26598254

9

Electronic Structure and Effectively Unpaired Electron Density Topology in closo-Boranes: Nonclassical Three-Center Two-Electron Bonding.

Lobayan RM, Bochicchio RC, Torre A, Lain L. Lobayan RM, et al. Among authors: bochicchio rc. J Chem Theory Comput. 2011 Apr 12;7(4):979-87. doi: 10.1021/ct100753q. Epub 2011 Mar 10. J Chem Theory Comput. 2011. PMID: 26606347

10

On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix.

Alcoba DR, Bochicchio RC, Lain L, Torre A. Alcoba DR, et al. Among authors: bochicchio rc. J Chem Phys. 2010 Oct 14;133(14):144104. doi: 10.1063/1.3503766. J Chem Phys. 2010. PMID: 20949984

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