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

9 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

2 Citations (Scopus)

Constraints on New Physics in Electron g-2 from a Search for Invisible Decays of a Scalar, Pseudoscalar, Vector, and Axial Vector

(NA64 Collaboration), 25 May 2021, In: Physical Review Letters. 126, 21, 211802.

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

Open Access

27 Citations (Scopus)

Cosmic Ray Extremely Distributed Observatory: Status and perspectives of a global cosmic ray detection framework

Góra, D., Cheminant, K. A., Alvarez Castillo, D. E., Beznosko, D., Dhital, N., Duffy, A. R., Homola, P., Kovacs, P., Marek, M., Mozgova, A., Nazari, V., Niedźwiecki, M., Noga, W., Smelcerz, K., Smolek, K., Stasielak, J., Sushchov, O., Ostrogórski, D., Rzecki, K. & Woźniak, K. W. & 1 others, Zamora-Saa, J., 2 Jul 2021, In: Proceedings of Science. 358, 272.

Research output: Contribution to journal › Conference article › peer-review