P. L. Rodríguez‐Kessler

发表

Stability of Ni Clusters and the Adsorption of CH4: First-Principles Calculations

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, P. Rodríguez‐Kessler, 2015 .

On the 13 C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D 6h / D 2d ‐C 36 fullerene

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, D. MacLeod‐Carey, 2021 .

Visualizing NMR ‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, Desmond MacLeod Carey, 2020 .

On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of M@C60 (M = Cr, Mo, W) from relativistic DFT calculations.

N. D. Charistos, R. King, P. L. Rodríguez‐Kessler, 2020, Physical chemistry chemical physics : PCCP.

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16.

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, 2020, Physical chemistry chemical physics : PCCP.

Structures of FePt clusters and their interactions with the O2 molecule

P. L. Rodríguez‐Kessler, J. L. Ricardo-Chávez, P. Rodríguez‐Kessler, 2015 .

On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure

D. M. Carey, P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, 2020, Chemical Physics Letters.

Evaluation of ultrasmall coinage metal M13(dppe)6 M = Cu, Ag, and Au clusters. Bonding, structural and optical properties from relativistic DFT calculations.

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, Macarena Rojas‐Poblete, 2021, Physical chemistry chemical physics : PCCP.

Structures and Electronic Properties of TinV (n = 1-16) Clusters: First-Principles Calculations.

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, 2016, The journal of physical chemistry. A.

Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, R. Parreira, 2022, Journal of Nanostructure in Chemistry.

Nature and Role of Formal Charge of the Ion Inclusion in Hexanuclear Platinium(Ii) Host-Guest Species. Insights from Relativistic Dft Calculations

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, R. G. Maturana, 2022, SSRN Electronic Journal.

Coinage-metal pillarplexes hosts. Insights into host-guest interaction nature and luminescence quenching effects.

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, Macarena Rojas‐Poblete, 2021, Physical chemistry chemical physics : PCCP.

Structural, electronic and magnetic properties of copper(I) cubic clusters

R. Arratia-Pérez, P. L. Rodríguez‐Kessler, À. Muñoz-Castro, 2020 .

On Heteronuclear Isoelectronic Alternatives to [Au13(dppe)5Cl2]3+: Electronic and Optical Properties of the 18-Electron Os@[Au12(dppe)5Cl2] Cluster from Relativistic Density Functional Theory Computations.

J. Saillard, P. L. Rodríguez‐Kessler, À. Muñoz-Castro, 2021, Inorganic chemistry.

Nature of the Dative Nitrogen-Coinage Metal Bond in Molecular Motors. Evaluation of NHC-M Pyrazine Bond (M=Cu, Ag, Au) from Relativistic DFT

P. L. Rodríguez‐Kessler, À. Muñoz-Castro, Raul Guajardo‐Maturana, 2023, Inorganica Chimica Acta.

Structural characterization and electronic properties of Ru-doped Cun (n = 1–12) clusters

J. G. Torres-Torres, P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, 2020 .

Structural characterization of Co-doped Pd (n=1–12) clusters: First-principles calculations

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, P. Navarro-Santos, 2019, Chemical Physics Letters.

Structure of V-doped Pd (n = 2–12) clusters and their ability for H2 dissociation

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, Fernando Murillo, 2018, International Journal of Hydrogen Energy.

Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO

S. Pan, P. L. Rodríguez‐Kessler, E. Flórez, 2017 .

Reactivity of Atomically Functionalized C-Doped Boron Nitride Nanoribbons and Their Interaction with Organosulfur Compounds

R. Herrera-Bucio, P. L. Rodríguez‐Kessler, J. Rivera, 2019, Nanomaterials.

Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

A. Mendoza‐Wilson, S. Pan, P. L. Rodríguez‐Kessler, 2022, Frontiers in Chemistry.

Structural and electronic properties for Be-doped Ptn (n = 1-12) clusters obtained by DFT calculations.

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, 2022, Physical chemistry chemical physics : PCCP.

On the structure and reactivity of PtnCun (n = 1-7) alloy clusters.

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, 2021, Physical chemistry chemical physics : PCCP.

Structural, electronic and catalytic properties of bimetallic Pt Ag (n=1–7) clusters

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, À. Muñoz-Castro, 2020 .

Structural, electronic, and magnetic properties of AgnCo (n = 1–9) clusters: A first-principles study

P. L. Rodríguez‐Kessler, A. R. Rodríguez‐Domínguez, P. Rodríguez‐Kessler, 2015 .