Dr. Peter Ludwig Rodríguez is originally from San Luis Potosí, Mexico, he studied his degree in
degree in Physical Engineering at the Autonomous University of San Luis Potosí, UASLP,
He subsequently completed a master's degree in materials science at the Instituto Potosino de
Scientific and Technological Research IPICYT, in San Luis Potosí, Mexico, where he also
He obtained the degree of doctor in nanosciences and materials in the year of 2015.
He did a post-doctorate at the Center for Research and Advanced Studies of the IPN
CINVESTAV, Mérida Unit and later did a second postdoctoral degree at the
Autonomous University of Chile through a FONDECYT postdoctoral project, which
concluded at the beginning of the year 2022. In the year 2022 he entered the Research Center
in Optics A.C., CIO as Theoretical Electrochemical Research Professor. He is currently
member of the National System of Researchers, Level I.
His lines of research include the study of electronic and optical properties
of atomic clusters and nanostructures through first principles calculations, as well as
the study of active materials for fuel cells and hydrogen storage.
He has taught various basic science courses at the undergraduate level and has participated
as an external advisor for a master's thesis on the subject of electronic properties of
clusters of copper doped with noble metals. Dr. Rodríguez is a reviewer of various
journals such as The Journal of Physical Chemistry, RSC Advances, International Journal of
Hydrogen Energy, Journal of Alloys and Compounds, Chemical Physics Letters, Polyhedron,
among other.
Research Interests:
- Electronic and optical properties of atomic clusters and nanostructures
- Computational simulation of emerging nanostructured materials and their applications in renewable energies.
- First principles calculations in active materials for energy storage and production.
- Manufacture and efficiency of energy storage systems (CIO).
Recent publications:
2022
- [33] Relative populations and IR spectra of Cu38 cluster at finite temperature based on
DFT and statistical thermodynamics calculations. Carlos Emiliano Buelna-García,
Cesar Castillo-Quevedo, Jesus Quiroz-Castillo, Edgar Paredes-Sotelo, Manuel Cortez-
Valadez, Tzarara López-Luke, Martha Martin-del-Campo-Solis, Marycarmen Utrilla-
Vázquez, Ana Maria Wilson, P.L. Rodríguez-Kessler, Alejandro Vásquez-Espinal,
Sudip Pan, Aned De Leon-Flores, Robert Mis-May, Adán R. Rodríguez-Domínguez,
Gerardo Martínez-Guajardo and Jose Luis Cabellos Frontiers in Chemistry, section
Theoretical and Computational Chemistry. (2022). doi: 10.3389/fchem.2022.841964
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[32] Analysis of the Host-Guest Complex Formation Involving the 6+ Cavity. Insights
from Dispersion Corrected DFT Calculations Renato Parreira; Giovanni F. Caramori;
Letícia Maria Pequeno Madureira; Raul Guajardo Maturana; P.L. Rodríguez-Kessler;
Alvaro Muñoz-Castro. J Nanostruct Chem (2022). https://doi.org/10.1007/s40097-022-00497-y
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[31] Structural and electronic properties for Be-doped Ptn (n = 1−12) clusters obtained
by DFT calculations P. L. Rodríguez-Kessler, A.R. Rodríguez-Domínguez, P. Alonso-
Dávila, P. Navarro-Santos, and Alvaro Muñoz-Castro. Phys. Chem. Chem. Phys., 24
(13), 7856-7861 (2022) https://doi.org/10.1039/D1CP05410D
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[30] Nature of Hydride and Halide Encapsulation in Ag8 Cages. Insights from Structural
and Interaction Energy [Ag8(X){S2P(OiPr)2}6]+ (X=H-, F-, Cl-, Br-, I-) from Relativistic
DFT Calculations Guajardo-Maturana, Raul; Ortolan, Alexandre; Rodríguez-Kessler,
Peter; Caramori, Giovanni; Parreira, Renato; Muñoz-Castro, Alvaro Phys. Chem.
Chem. Phys., 2021, 24 (1), 452-458 (2022).
2021
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[29] Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn
Clusters by Diatomic Deposition: Temperature Controlled H2 Release PL
Rodríguez‐Kessler, AR Rodríguez‐Domínguez, D MacLeod‐Carey, and Alvaro
Muñoz-Castro Advanced Theory and Simulations, 4 (7), 2100043 (2021).
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[28] Structural, electronic and magnetic properties of copper (I) cubic clusters CA
Barboza, A Gambetta, R Arratia-Pérez, PL Rodríguez-Kessler, Alvaro Muñoz-Castro
and Desmond Mcleod-Carey Polyhedron 195, 114878. (2021).
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[27] Structural evolution and electronic properties of intermediate sized Tin (n = 33-60)
clusters P. L. Rodríguez-Kessler, and Alvaro Muñoz-Castro Advanced Theory and
Simulations, 2021, 4 (12), 2100283 (2021).
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[26] Evaluation of Ultrasmall Coinage Metal M13(dppe)6 M= Cu, Ag, Au Clusters.
Bonding, Structural and Optical Properties from Relativistic DFT Calculations PL
Rodríguez-Kessler, M Rojas-Poblete, A Muñoz-Castro Physical Chemistry Chemical
Physics, 23 (33), 18035-18043 (2021).
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[25] Coinage-Metal Pillarplexes Hosts. Insights into Host-guest interaction Nature and
Luminescence Quenching Effects Macarena Rojas-Poblete, P. L. Rodríguez-Kessler,
Raul Guajardo-Maturana and Alvaro Muñoz-Castro Phys. Chem. Chem. Phys., 23
(30), 15917-15924 (2021).
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[24] Reply to ‘Comment on “Structural characterization, reactivity, and vibrational
properties of silver clusters: A new global minimum for Ag16”’ by P. V. Nhat, N. T. Si, L.
V. Duong and M. T. Nguyen P. L. Rodríguez-Kessler, Adán R. Rodríguez-Domínguez,
Desmond MacLeod-Carey and Alvaro Muñoz-Castro Phys. Chem. Chem. Phys., 2021,
23, 12904-12906 (2021).
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[23] On Heteronuclear Isoelectronic Alternatives to [Au13(dppe)5Cl2]3+: Electronic and
Optical Properties of the 18-Electron Os@[Au12(dppe)5Cl2] J Wei, PL Rodríguez-
Kessler, JF Halet, S Kahlal, JY Saillard, and Alvaro Muñoz-Castro Inorg. Chem. 2021,
60, 11, 8173–8180 (2021).
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[22] On the structure and reactivity of PtnCun (n= 1–7) alloy clusters PL Rodríguez-
Kessler, AR Rodríguez-Domínguez, A Muñoz-Castro Physical Chemistry Chemical
Physics 23 (12), 7233-7239 (2021).
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[21] Systematic cluster growth: a structure search method for transition metal clusters.
PL Rodríguez-Kessler, AR Rodríguez-Domínguez, A Muñoz-Castro Physical
Chemistry Chemical Physics 23 (8), 4935-4943 (2021).
2020
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[20] Visualizing NMR‐shielding effect in fullerene‐ZnPc aggregates: Characteristic
patterns of ZnP‐based hosts and encapsulation nature from DFT calculations
Desmond MacLeod Carey, PL Rodríguez‐Kessler, Alvaro Muñoz‐Castro International
Journal of Quantum Chemistry, 121 (5), e26500 (2020).
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[19] On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in
strained fullerenes: Computational analysis of D6h/D2d‐C36 fullerene Raul
Guajardo‐Maturana, PL Rodríguez‐Kessler, Desmond MacLeod‐Carey, Alvaro
Muñoz‐Castro International Journal of Quantum Chemistry, 121 (2), e26437 (2020).
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[18] Structural, electronic and catalytic properties of bimetallic PtnAgn (n= 1–7)
clusters. PL Rodríguez-Kessler*, A Muñoz-Castro, PA Alonso-Dávila, F Aguilera-
Granja, AR Rodríguez-Domínguez Journal of Alloys & Compounds 845, 155897 (IF:
4.65) 2020.
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[17] Structural characterization, reactivity, and vibrational properties of silver clusters: A
new global minimum for Ag16 P L Rodríguez-Kessler*, AR Rodríguez-Domínguez,
Desmond MacLeod Carey, Alvaro Muñoz-Castro. Phys. Chem. Chem. Phys. 22 (46),
27255-27262 (2020).
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[16] On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as
a stable 18-ve endohedral structure PL Rodríguez-Kessler*, AR Rodríguez-
Domínguez, JA Morato-Márquez, Filiberto Ortiz-Chi, Desmond MacLeod Carey, Alvaro
Muñoz-Castro Chem. Phys. Lett. 754, 137721 (2020).
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[15] Structural characterization and electronic properties of Ru-doped Cun (n= 1− 12)
clusters JA Morato-Márquez, S. Godavarthi, CG Espinoza-González, J Gilberto Torres-
Torres, AR Rodríguez-Domínguez, A Muñoz-Castro, F Ortiz-Chi, PL Rodríguez-
Kessler* Chem. Phys. Lett. 754, 137677 (2020).
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[14] On the Formation of Spherical Aromatic Endohedral Buckminsterfullerene.
Evaluation of M@ C60 (M= Cr, Mo, W) From Relativistic DFT Calculations PL
Rodríguez-Kessler, ND Charistos, RB King, A Muñoz-castro. Phys. Chem. Chem.
Phys. 22 (25), 14268-14275 (2020).
2019
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[13] Hydrogen Chemisorption on Pd-Doped Copper Clusters P. L. Rodríguez-Kessler*,
P. A. Alonso-Dávila, P. Navarro-Santos, J. A. Morato-Márquez, F. Ortiz-Chi, and A. R.
Rodríguez-Domínguez Journal of Physical Chemistry C 123 (25), 15834-15840 (2019).
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[12] Corrigendum to ‘Structure of V-doped Pdn (n = 2-12) clusters and their ability for
H2 dissociation’ P. L. Rodríguez-Kessler*. International Journal of Hydrogen Energy
44 (26), 14105-14105 (2019).
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[11] Reactivity of Atomically Functionalized C-doped Boron Nitride Nanoribbons and
their Interaction with Organosulfur Compounds Francisco Villanueva-Mejia, Pedro
Navarro-Santos*, P. L. Rodríguez-Kessler, Rafael Herrera-Bucio, Jose Luis Rivera*.
Nanomaterials 9 (3), 452 (2019).
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[10] Structural characterization of Co doped Pdn (n = 1 - 12) clusters P. L. Rodríguez-
Kessler, A. R. Rodríguez-Domínguez*. Chemical Physics Letters 715, 141-146 (2019).
2018
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[9] Adsorption of Molecular Hydrogen on Lithium-Phosphorus Double-Helices Jana,
Gourhari; Pan, Sudip; Rodríguez-Kessler, P. L.; Merino, Gabriel; Chattaraj, Pratim*.
Journal of Physical Chemistry C 2018, 122, 49, 27941–27946 (2018).
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[8] Structure of V-doped Pdn (n = 2-12) clusters and their ability for H2 dissociation P.
L. Rodríguez-Kessler*; F. Murillo; A. R. Rodríguez; P. Navarro; G. Merino*.
International Journal of Hydrogen Energy 43 (45), 20636-20644 (2018).
2017
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[7] Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n < 15) and their
Reactivity Towards NO P. L. Rodríguez-Kessler*, S. Pan, E. Florez, J. L. Cabellos, and
G. Merino*. Journal of Physical Chemistry C 121 (35), 19420-19427 (2017).
2016
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[6] Structures and electronic properties of TinV (n = 2-16) Clusters: First-Principles
Calculations P. L. Rodríguez-Kessler, A. R. Rodríguez-Domínguez*. Journal of
Physical Chemistry A 120 (15), 2401-2407 (2016).
2015
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[5] Structures of FePt clusters and their interactions with the O2 molecule P. L.
Rodríguez-Kessler*, L. J. Rodríguez-Ricardo Chávez. Chemical Physics Letters 622,
34-41 (2015).
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[4] Structural, electronic, and magnetic properties of AgnCo (n = 1-9) clusters: A first-
principles study. P. L. Rodríguez-Kessler* , A. R. Rodríguez-Domínguez.
Computational and Theoretical Chemistry 1066, 55-61 (2015).
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[3] N2O dissociation on small Rh clusters: A density functional study P. L. Rodríguez-
Kessler, A. R. Rodríguez-Domínguez*. Computational Materials Science 97, 32-35
(2015).
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[2] Size and Structure Effects of PtN (N = 12 - 13) Clusters for the Oxygen Reduction
Reaction: First-Principles Calculations P. L. Rodríguez-Kessler* , A. R. Rodríguez-
Domínguez. The Journal of Chemical Physics 143 (18), 184312 (2015).
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[1] Stability of Ni Clusters and the Adsorption of CH4: First-Principles Calculations P. L.
Rodríguez-Kessler, A. R. Rodríguez-Domínguez*. Journal of Physical Chemistry C,
119 (22), 12378-12384 (2015).
