Centro de Química Teórica y Computacional

2024

Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices

Kenouche, S., Bachir, N., Bouchal, W. & Martínez-Araya, J. I., Jun 2024, In: Journal of Molecular Graphics and Modelling. 129, 108728.

Research output: Contribution to journal › Article › peer-review

Closed-shell d¹⁰-d¹⁰ mechanochromic [AuPh(CNPh)]_n complex: quantum chemistry electronic and optical properties

Mendizabal, F., Ceron, M. L., Lara, D. & Miranda-Rojas, S., 13 Feb 2024, In: RSC Advances. 14, 8, p. 5638-5647 10 p.

Research output: Contribution to journal › Article › peer-review

Open Access

1 Citation (Scopus)

The linear response function χ(r,r′): another perspective

Kenouche, S. & Martínez-Araya, J. I., 22 Feb 2024, (E-pub ahead of print) In: Journal of Mathematical Chemistry.

Research output: Contribution to journal › Article › peer-review

2023

A simple topology-based model for predicting the activation barriers of reactive processes at 0 K

Ayarde-Henríquez, L., Guerra, C., Duque-Noreña, M. & Chamorro, E., 15 May 2023, In: Physical Chemistry Chemical Physics. 25, 20, p. 14274–14284 11 p.

Research output: Contribution to journal › Article › peer-review

Open Access

2 Citations (Scopus)

B₇Be₆B₇: A Boron-Beryllium Sandwich Complex: A Boron-Beryllium Sandwich Complex

Dong, X., Tiznado, W., Liu, Y. Q., Leyva-Parra, L., Liu, X. B., Pan, S., Merino, G. & Cui, Z. H., 1 Aug 2023, In: Angewandte Chemie - International Edition. 62, 31, e202304997.

Research output: Contribution to journal › Article › peer-review

Open Access

8 Citations (Scopus)

Revisiting the bonding evolution theory: a fresh perspective on the ammonia pyramidal inversion and bond dissociations in ethane and borazane

Ayarde-Henríquez, L., Guerra, C., Duque-Noreña, M. & Chamorro, E., 4 Oct 2023, In: Physical Chemistry Chemical Physics. 25, 40, p. 27394-27408 15 p.

Research output: Contribution to journal › Article › peer-review

Open Access

2 Citations (Scopus)

Revisiting the potential-energy surface of C_nBe_3n+2H_2n+2²⁺ (n = 2-4) clusters: are planar pentacoordinate carbon structures the global minima?

Inostroza, D., Vásquez-Espinal, A., Leyva-Parra, L., García-Argote, W., Cerón, M. L., Yañez, O. & Tiznado, W., 7 Jul 2023, In: Physical Chemistry Chemical Physics. 25, 30, p. 20235-20240 6 p.

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Uncovering Triradicaloid Structures in S₁ Benzene Photochemistry**

Guerra, C., Ayarde-Henríquez, L., Chamorro, E. & Ensuncho, A., 2023, (Accepted/In press) In: ChemPhotoChem.

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

2022

Acoustic cavitation detection during ultrasonic atomization process

Galleguillos, R., Apr 2022, In: Applied Acoustics. 192

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

A molecular electron density theory study of the higher-order cycloaddition reactions of tropone with electron-rich ethylenes. The role of the Lewis acid catalyst in the mechanism andpseudocyclicselectivity

Domingo, L. R. & Pérez, P., 7 Jan 2022, In: New Journal of Chemistry. 46, 1, p. 294-308 15 p.

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Analysis in silico of chemical reactivity employing the local hyper-softness in some classic aromatic compounds, boron aromatic clusters and all-metal aromatic clusters

Martínez-Araya, J. I. & Islas, R., 5 Jan 2022, In: Journal of Computational Chemistry. 43, 1, p. 29-42 14 p.

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

An extended 3-3-1 model with radiative linear seesaw mechanism

Cárcamo Hernández, A. E., Kovalenko, S., Queiroz, F. S. & Villamizar, Y. S., 10 Jun 2022, In: Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics. 829, 137082.

Research output: Contribution to journal › Article › peer-review

Open Access

8 Citations (Scopus)

A Search for Cosmic Ray Bursts at 0.1 PeV with a Small Air Shower Array

Clay, R., Singh, J., Homola, P., Bar, O., Beznosko, D., Bhatt, A., Bhatta, G., Bibrzycki, Ł., Budnev, N., Alvarez-Castillo, D. E., Dhital, N., Duffy, A. R., Frontczak, M., Góra, D., Gupta, A. C., Łozowski, B., Medvedev, M. V., Mędrala, J., Miszczyk, J. & Niedźwiecki, M. & 11 others, Piekarczyk, M., Rzecki, K., Zamora-Saa, J., Smelcerz, K., Smolek, K., Sośnicki, T., Stasielak, J., Stuglik, S., Sushchov, O., Tursunov, A. & Wibig, T., Mar 2022, In: Symmetry. 14, 3, 501.

Research output: Contribution to journal › Article › peer-review

Open Access

5 Citations (Scopus)

Biochemical characterization of Peumus boldus fruits: Insights of its antioxidant properties through a theoretical approach

Otero, C., Miranda-Rojas, S., Llancalahuén, F. M., Fuentes, J. A., Atala, C., González-Silva, G., Verdugo, D., Sierra-Rosales, P., Moreno, A. & Gordillo-Fuenzalida, F., 15 Feb 2022, In: Food Chemistry. 370, 131012.

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Closed-shell d10-d10 in [AuCl(CNR)]n and [AuCl(CO)]n (n = 1, 2; R =-H,-CH3,-Cy) complexes: Quantum chemistry study of their electronic and optical properties

Mendizabal, F. & Miranda-Rojas, S., 7 Mar 2022, In: RSC Advances. 12, 12, p. 7516-7528 13 p.

Research output: Contribution to journal › Article › peer-review

Open Access

1 Citation (Scopus)

Core-electron contributions to the molecular magnetic response

Orozco-Ic, M., Charistos, N. D., Muñoz-Castro, A., Islas, R., Sundholm, D. & Merino, G., 19 Apr 2022, In: Physical Chemistry Chemical Physics. 24, 20, p. 12158-12166 9 p.

Research output: Contribution to journal › Article › peer-review

Open Access

21 Citations (Scopus)

Cosmic ray ensembles as signatures of ultra-high energy photons interacting with the solar magnetic field

Dhital, N., Homola, P., Alvarez-Castillo, D., Góra, D., Wilczyński, H., Almeida Cheminant, K., Poncyljusz, B., Mȩdrala, J., Opiła, G., Bhatt, A., Łozowski, B., Bhatta, G., Bibrzycki, Bretz, T., C¨wikła, A., Del Peral, L., Duffy, A. R., Gupta, A. C., Hnatyk, B. & Jagoda, P. & 20 others, Kasztelan, M., Kopański, K., Kovacs, P., Krupinski, M., Medvedev, M., Nazari, V., Niedźwiecki, M., Ostrogórski, D., Piekarczyk, M., Rodríguez Frías, M. D., Rzecki, K., Smelcerz, K., Smolek, K., Stasielak, J., Sushchov, O., Wibig, T., Wozniak, K., Zamora-Saa, J., Zimborás, Z. & Tursunov, A., 1 Mar 2022, In: Journal of Cosmology and Astroparticle Physics. 2022, 3, 038.

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

CP violation in the rare Higgs decays via exchange of on-shell almost degenerate Majorana neutrinos, H→ v_kN_j→ v_kℓ ⁻UD¯ and H→ v_kN_j→ v_kℓ ⁺U¯ D

Cvetič, G., Kim, C. S. & Zamora-Saá, J., Feb 2022, In: Journal of High Energy Physics. 2022, 2, 168.

Research output: Contribution to journal › Article › peer-review

Open Access

3 Citations (Scopus)

Discovering heavy neutrino oscillations in rare Formula Presented meson decays at HL-LHCb

Tapia, S., Vidal-Bravo, M. & Zamora-Saá, J., 1 Feb 2022, In: Physical Review D. 105, 3, 035003.

Research output: Contribution to journal › Article › peer-review

Open Access

7 Citations (Scopus)

Glucosylation mechanism of resveratrol through the mutant Q345F sucrose phosphorylase from the organism Bifidobacterium adolescentis: a computational study

Febres-Molina, C., Sánchez, L., Prat-Resina, X. & Jaña, G. A., 2022, (Accepted/In press) In: Organic and Biomolecular Chemistry.

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Lepton phenomenology of Stueckelberg portal to dark sector

Kachanovich, A., Kovalenko, S., Kuleshov, S., Lyubovitskij, V. E. & Zhevlakov, A. S., 1 Apr 2022, In: Physical Review D. 105, 7, 075004.

Research output: Contribution to journal › Article › peer-review

Open Access

9 Citations (Scopus)

Machine learning predictive classification models for the carcinogenic activity of activated metabolites derived from aromatic amines and nitroaromatics

Halabi, A., Rincón, E. & Chamorro, E., Jun 2022, In: Toxicology in Vitro. 81, 105347.

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

On the Notation of Catastrophes in the Framework of Bonding Evolution Theory: Case of Normal and Inverse Electron Demand Diels-Alder Reactions

Ayarde-Henríquez, L., Guerra, C., Duque-Noreña, M., Rincón, E., Pérez, P. & Chamorro, E., 2022, (Accepted/In press) In: ChemPhysChem.

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters

Leyva-Parra, L., Inostroza, D., Yañez, O., Cruz, J. C., Garza, J., García, V. & Tiznado, W., Mar 2022, In: Atoms. 10, 1, 27.

Research output: Contribution to journal › Article › peer-review

Open Access

11 Citations (Scopus)

Photochemically Induced 1,3-Butadiene Ring-Closure from the Topological Analysis of the Electron Localization Function Viewpoint

Guerra, C., Ayarde-Henríquez, L., Duque-Noreña, M. & Chamorro, E., 2022, (Accepted/In press) In: ChemPhysChem. 23, 16, e202200217.

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Physicochemical and Theoretical Characterization of a New Small Non-Metal Schiff Base with a Differential Antimicrobial Effect against Gram-Positive Bacteria

Gacitúa, M., Carreño, A., Morales-Guevara, R., Páez-Hernández, D., Martínez-Araya, J. I., Araya, E., Preite, M., Otero, C., Rivera-Zaldívar, M. M., Silva, A. & Fuentes, J. A., 1 Mar 2022, In: International Journal of Molecular Sciences. 23, 5, 2553.

Research output: Contribution to journal › Article › peer-review

Open Access

6 Citations (Scopus)

QM/MM Study of a VIM-1 Metallo-β-Lactamase Enzyme: The Catalytic Reaction Mechanism

Medina, F. E. & Jaña, G. A., 2022, (Accepted/In press) In: ACS Catalysis. p. 36-47 12 p.

Research output: Contribution to journal › Article › peer-review

15 Citations (Scopus)

RGE effects on the LFV scale from meson decays

González, M., Kovalenko, S., Neill, N. A. & Vignatti, J., Apr 2022, In: European Physical Journal C. 82, 4, 312.

Research output: Contribution to journal › Article › peer-review

Open Access

2 Citations (Scopus)

Scotogenic neutrino masses with gauged matter parity and gauge coupling unification

Cárcamo Hernández, A. E., Hati, C., Kovalenko, S., Valle, J. W. F. & Vaquera-Araujo, C. A., Mar 2022, In: Journal of High Energy Physics. 2022, 3, 34.

Research output: Contribution to journal › Article › peer-review

Open Access

7 Citations (Scopus)

Search for flavour-changing neutral-current interactions of a top quark and a gluon in pp collisions at √s=13 TeV with the ATLAS detector

ATLAS Collaboration, Apr 2022, In: European Physical Journal C. 82, 4, 334.

Research output: Contribution to journal › Article › peer-review

Open Access

15 Citations (Scopus)

The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations

Kenouche, S., Sandoval-Yañez, C. & Martínez-Araya, J. I., 16 Aug 2022, In: Chemical Physics Letters. 801, 139708.

Research output: Contribution to journal › Article › peer-review

25 Citations (Scopus)

The Dual Descriptor Reveals the Janus–Faced Behaviour of Diiodine

Martínez-Araya, J. I., 24 Mar 2022, In: Frontiers in Chemistry. 10, 869110.

Research output: Contribution to journal › Article › peer-review

Open Access

3 Citations (Scopus)

Unraveling the role of the electron-pair density symmetry in reaction mechanism patterns: the Newman-Kwart rearrangement

Ayarde-Henríquez, L., Guerra, C., Duque-Noreña, M. & Chamorro, E., 2022, (Accepted/In press) In: New Journal of Chemistry.

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Unveiling the Chemistry of Higher-Order Cycloaddition Reactions within the Molecular Electron Density Theory

Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., Sept 2022, In: Chemistry (Switzerland). 4, 3, p. 735-752 18 p.

Research output: Contribution to journal › Article › peer-review

Open Access

8 Citations (Scopus)

VerDAQ: A Versatile Data AcQuisition system for high energy physics experiments

Rojas, R., Kuleshov, S. V., Silva, C., Carvajal, G., Abusleme, A., Hakobyan, H., Arredondo, V. & Gonzalez, J., Jan 2022, In: Journal of Instrumentation. 17, 1, P01023.

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Why an integrated approach between search algorithms and chemical intuition is necessary?

Thimmakondu, V. S., Sinjari, A., Inostroza, D., Vairaprakash, P., Thirumoorthy, K., Roy, S., Anoop, A. & Tiznado, W., 27 Apr 2022, In: Physical Chemistry Chemical Physics. 24, 19, p. 11680-11686 7 p.

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

2021

1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity

Barrales-Martínez, C., Martínez-Araya, J. I. & Jaque, P., 28 Jan 2021, In: Journal of Physical Chemistry A. 125, 3, p. 801-815 15 p.

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

An extended 3-3-1 model with two scalar triplets and linear seesaw mechanism

Hernández, A. E. C., Hue, L. T., Kovalenko, S. & Long, H. N., Nov 2021, In: European Physical Journal Plus. 136, 11, 1158.

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

A physiologic rise in cytoplasmic calcium ion signal increases pannexin1 channel activity via a C-terminus phosphorylation by CaMKII

López, X., Palacios-Prado, N., Güiza, J., Escamilla, R., Fernández, P., Vega, J. L., Rojas, M., Marquez-Miranda, V., Chamorro, E., Cárdenas, A. M., Maldifassi, M. C., Martínez, A. D., Duarte, Y., González-Nilo, F. D. & Sáez, J. C., 10 Aug 2021, In: Proceedings of the National Academy of Sciences of the United States of America. 118, 32, e2108967118.

Research output: Contribution to journal › Article › peer-review

24 Citations (Scopus)

Are There only Fold Catastrophes in the Diels-Alder Reaction between Ethylene and 1,3-Butadiene?

Ayarde-Henríquez, L., Guerra, C., Duque-Noreña, M., Rincón, E., Pérez, P. & Chamorro, E., 2021, (Accepted/In press) In: Journal of Physical Chemistry A. 125, 23, p. 5152-5165 14 p.

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Article cnn-based classifier as an offline trigger for the credo experiment

Piekarczyk, M., Bar, O., Bibrzycki, Ł., Niedźwiecki, M., Rzecki, K., Stuglik, S., Andersen, T., Budnev, N. M., Alvarez-Castillo, D. E., Cheminant, K. A., Góra, D., Gupta, A. C., Hnatyk, B., Homola, P., Kamiński, R., Kasztelan, M., Knap, M., Kovács, P., Łozowski, B. & Miszczyk, J. & 11 others, Mozgova, A., Nazari, V., Pawlik, M., Rosas, M., Sushchov, O., Smelcerz, K., Smolek, K., Stasielak, J., Wibig, T., Woźniak, K. W. & Zamora-Saa, J., 2 Jul 2021, In: Sensors. 21, 14, 4804.

Research output: Contribution to journal › Article › peer-review

Open Access

15 Citations (Scopus)

A search for the decays of stopped long-lived particles at √s = 13 TeV with the ATLAS detector

The ATLAS collaboration, Jul 2021, In: Journal of High Energy Physics. 2021, 7, 173.

Research output: Contribution to journal › Article › peer-review

Open Access

12 Citations (Scopus)

Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube

Orellana, W., Pino-Rios, R., Yañez, O., Vásquez-Espinal, A., Peccati, F., Contreras-García, J., Cardenas, C. & Tiznado, W., 12 Nov 2021, In: Frontiers in Chemistry. 9, 767421.

Research output: Contribution to journal › Article › peer-review

Open Access