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Ángel Martín Pendás
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2020 – today
- 2024
- [j18]Miguel Gallegos
, Bienfait Kabuyaya Isamura, Paul L. A. Popelier
, Ángel Martín Pendás
:
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. J. Chem. Inf. Model. 64(8): 3059-3079 (2024) - 2023
- [j17]Miguel Gallegos
, Ángel Martín Pendás
:
Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges. J. Chem. Inf. Model. 63(13): 4100-4114 (2023) - 2022
- [j16]Miguel Gallegos
, Aurora Costales
, Ángel Martín Pendás
:
A real space picture of the role of steric effects in SN2 reactions. J. Comput. Chem. 43(11): 785-795 (2022) - [j15]Roberto López
, Natalia Díaz
, Evelio Francisco
, Ángel Martín Pendás
, Dimas Suárez
:
QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach. J. Chem. Inf. Model. 62(6): 1510-1524 (2022) - 2021
- [j14]Fernando Jiménez-Grávalos
, Miguel Gallegos
, Ángel Martín Pendás
, Alexander S. Novikov
:
Challenging the electrostatic σ-hole picture of halogen bonding using minimal models and the interacting quantum atoms approach. J. Comput. Chem. 42(10): 676-687 (2021) - 2020
- [j13]José Luis Casals-Sainz, José Manuel Guevara-Vela
, Evelio Francisco, Tomás Rocha-Rinza, Ángel Martín Pendás
:
Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller-Plesset energy. J. Comput. Chem. 41(13): 1234-1241 (2020) - [j12]Víctor Manuel Castor-Villegas, José Manuel Guevara-Vela
, Wilmer E. Vallejo Narváez
, Ángel Martín Pendás, Tomás Rocha-Rinza
, Alberto Fernández-Alarcón:
On the strength of hydrogen bonding within water clusters on the coordination limit. J. Comput. Chem. 41(26): 2266-2277 (2020)
2010 – 2019
- 2019
- [j11]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:
Nine questions on energy decomposition analysis. J. Comput. Chem. 40(26): 2248-2283 (2019) - 2017
- [j10]Evelio Francisco, Daniel Menéndez Crespo, Aurora Costales, Ángel Martín Pendás
:
A multipolar approach to the interatomic covalent interaction energy. J. Comput. Chem. 38(11): 816-829 (2017) - [j9]Jesús Jara-Cortés
, José Manuel Guevara-Vela
, Ángel Martín Pendás
, Jesús Hernández-Trujillo
:
Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective. J. Comput. Chem. 38(13): 957-970 (2017) - 2016
- [j8]Fernando José Holguín-Gallego
, Rodrigo Chávez-Calvillo, Marco García-Revilla, Evelio Francisco, Ángel Martín Pendás
, Tomás Rocha-Rinza:
Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities. J. Comput. Chem. 37(19): 1753-1765 (2016) - 2015
- [j7]Marcos Menéndez, Roberto Álvarez Boto
, Evelio Francisco
, Ángel Martín Pendás
:
One-electron images in real space: Natural adaptive orbitals. J. Comput. Chem. 36(11): 833-843 (2015) - 2014
- [j6]Evelio Francisco
, Ángel Martín Pendás
:
Electron number distribution functions from molecular wavefunctions. Version 2. Comput. Phys. Commun. 185(10): 2663-2682 (2014)
2000 – 2009
- 2009
- [j5]Alberto Otero-de-la-Roza
, M. A. Blanco, Ángel Martín Pendás
, Víctor Luaña:
Critic: a new program for the topological analysis of solid-state electron densities. Comput. Phys. Commun. 180(1): 157-166 (2009) - [j4]Ángel Martín Pendás
, M. A. Blanco, Evelio Francisco
:
Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective. J. Comput. Chem. 30(1): 98-109 (2009) - 2008
- [j3]Evelio Francisco
, Ángel Martín Pendás
, M. A. Blanco:
EDF: Computing electron number probability distribution functions in real space from molecular wave functions. Comput. Phys. Commun. 178(8): 621-634 (2008) - 2007
- [j2]Ángel Martín Pendás
, M. A. Blanco, Evelio Francisco
:
Chemical fragments in real space: Definitions, properties, and energetic decompositions. J. Comput. Chem. 28(1): 161-184 (2007) - 2005
- [j1]Ángel Martín Pendás
, Evelio Francisco
, M. A. Blanco:
Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions. J. Comput. Chem. 26(4): 344-351 (2005)
Coauthor Index
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last updated on 2024-06-10 21:25 CEST by the dblp team
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