Ángel Martín Pendás

18 papers Journal 18
YearRankTypeTitle / Venue / Authors
2024 J jnl
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors.
J. Chem. Inf. Model.
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L. A. Popelier, Ángel Martín Pendás
2023 J jnl
Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges.
J. Chem. Inf. Model.
Miguel Gallegos, Ángel Martín Pendás
2022 J jnl
A real space picture of the role of steric effects in SN2 reactions.
J. Comput. Chem.
Miguel Gallegos, Aurora Costales, Ángel Martín Pendás
2022 J jnl
QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach.
J. Chem. Inf. Model.
Roberto López, Natalia Díaz, Evelio Francisco, Ángel Martín Pendás, Dimas Suárez
2021 J jnl
Challenging the electrostatic σ-hole picture of halogen bonding using minimal models and the interacting quantum atoms approach.
J. Comput. Chem.
Fernando Jiménez-Grávalos, Miguel Gallegos, Ángel Martín Pendás, Alexander S. Novikov
2020 J jnl
Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller-Plesset energy.
J. Comput. Chem.
José Luis Casals-Sainz, José Manuel Guevara-Vela, Evelio Francisco, Tomás Rocha-Rinza, Ángel Martín Pendás
2020 J jnl
On the strength of hydrogen bonding within water clusters on the coordination limit.
J. Comput. Chem.
Víctor Manuel Castor-Villegas, José Manuel Guevara-Vela, Wilmer E. Vallejo Narváez, Ángel Martín Pendás, Tomás Rocha-Rinza, Alberto Fernández-Alarcón
2019 J jnl
Nine questions on energy decomposition analysis.
J. Comput. Chem.
Juan Andrés, Paul W. Ayers, Roberto Álvarez Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
2017 J jnl
A multipolar approach to the interatomic covalent interaction energy.
J. Comput. Chem.
Evelio Francisco, Daniel Menéndez Crespo, Aurora Costales, Ángel Martín Pendás
2017 J jnl
Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective.
J. Comput. Chem.
Jesús Jara-Cortés, José Manuel Guevara-Vela, Ángel Martín Pendás, Jesús Hernández-Trujillo
2016 J jnl
Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.
J. Comput. Chem.
Fernando José Holguín-Gallego, Rodrigo Chávez-Calvillo, Marco García-Revilla, Evelio Francisco, Ángel Martín Pendás, Tomás Rocha-Rinza
2015 J jnl
One-electron images in real space: Natural adaptive orbitals.
J. Comput. Chem.
Marcos Menéndez, Roberto Álvarez Boto, Evelio Francisco, Ángel Martín Pendás
2014 J jnl
Electron number distribution functions from molecular wavefunctions. Version 2.
Comput. Phys. Commun.
Evelio Francisco, Ángel Martín Pendás
2009 J jnl
Critic: a new program for the topological analysis of solid-state electron densities.
Comput. Phys. Commun.
Alberto Otero-de-la-Roza, M. A. Blanco, Ángel Martín Pendás, Víctor Luaña
2009 J jnl
Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective.
J. Comput. Chem.
Ángel Martín Pendás, M. A. Blanco, Evelio Francisco
2008 J jnl
EDF: Computing electron number probability distribution functions in real space from molecular wave functions.
Comput. Phys. Commun.
Evelio Francisco, Ángel Martín Pendás, M. A. Blanco
2007 J jnl
Chemical fragments in real space: Definitions, properties, and energetic decompositions.
J. Comput. Chem.
Ángel Martín Pendás, M. A. Blanco, Evelio Francisco
2005 J jnl
Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions.
J. Comput. Chem.
Ángel Martín Pendás, Evelio Francisco, M. A. Blanco