Works by Pendás, Angel Martín

Results: 62

Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02875-9

By:

Aristizabal-Ferreira, Victor Alexander;
Guevara-Vela, José Manuel;
Sauza-de la Vega, Arturo;
Pendás, Ángel Martín;
Fuentes-Pineda, Gibran;
Rocha-Rinza, Tomás

Publication type:

Article

DFT performance in the IQA energy partition of small water clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2514-2

By:

Jiménez-Grávalos, Fernando;
Casals-Sainz, José Luis;
Francisco, Evelio;
Rocha-Rinza, Tomás;
Martín Pendás, Ángel;
Guevara-Vela, José Manuel

Publication type:

Article

On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2496-0

By:

Gallegos, Miguel;
Gil-Guerrero, Sara;
Fernández-Alarcón, A.;
Bouzas-Ramos, Diego;
Martín, Judith;
Concellón, Carmen;
del Amo, Vicente;
Costa, J. M.;
Mendoza-Meroño, R.;
García-Granda, S.;
Martín Pendás, Ángel;
Costales, Aurora

Publication type:

Article

Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?

Published in:

Advanced Science, 2024, v. 11, n. 6, p. 1, doi. 10.1002/advs.202308578

By:

Wuttig, Matthias;
Schön, Carl‐Friedrich;
Kim, Dasol;
Golub, Pavlo;
Gatti, Carlo;
Raty, Jean‐Yves;
Kooi, Bart J.;
Pendás, Ángel Martín;
Arora, Raagya;
Waghmare, Umesh

Publication type:

Article

Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39504-3

By:

Šadek, Vojtech;
Sowlati-Hashjin, Shahin;
Sadjadi, SeyedAbdolreza;
Karttunen, Mikko;
Martín-Pendás, Angel;
Foroutan-Nejad, Cina

Publication type:

Article

New global minimum conformers for the Pt19 and Pt20 clusters: low symmetric species featuring different active sites.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06099-5

By:

Guevara-Vela, José Manuel;
Gallegos, Miguel;
Rocha-Rinza, Tomás;
Muñoz-Castro, Álvaro;
Kessler, Peter L. Rodríguez;
Martín Pendás, Ángel

Publication type:

Article

A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives.

Published in:

Molecules, 2022, v. 27, n. 18, p. 6039, doi. 10.3390/molecules27186039

By:

Gallegos, Miguel;
Barrena-Espés, Daniel;
Guevara-Vela, José Manuel;
Rocha-Rinza, Tomás;
Pendás, Ángel Martín

Publication type:

Article

On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds.

Published in:

Molecules, 2021, v. 26, n. 14, p. 4196, doi. 10.3390/molecules26144196

By:

Guevara-Vela, José Manuel;
Gallegos, Miguel;
Valentín-Rodríguez, Mónica A.;
Costales, Aurora;
Rocha-Rinza, Tomás;
Pendás, Ángel Martín

Publication type:

Article

Understanding Topological Insulators in Real Space.

Published in:

Molecules, 2021, v. 26, n. 10, p. 2965, doi. 10.3390/molecules26102965

By:

Martín Pendás, Angel;
Muñoz, Francisco;
Cardenas, Carlos;
Contreras-García, Julia;
Gatti, Carlo;
Kuznetsov, Maxim L.;
Cooper, David L.;
Kohout, Miroslav

Publication type:

Article

Exceptionally Long Covalent CC Bonds—A Local Vibrational Mode Study.

Published in:

Molecules, 2021, v. 26, n. 4, p. 950, doi. 10.3390/molecules26040950

By:

Delgado, Alexis Antoinette Ann;
Humason, Alan;
Kalescky, Robert;
Freindorf, Marek;
Kraka, Elfi;
Pendás, Ángel Martín

Publication type:

Article

Ab Initio Dot Structures Beyond the Lewis Picture.

Published in:

Molecules, 2021, v. 26, n. 4, p. 911, doi. 10.3390/molecules26040911

By:

Heuer, Michael A.;
Reuter, Leonard;
Lüchow, Arne;
Pendás, Ángel Martín

Publication type:

Article

Energetics of Electron Pairs in Electrophilic Aromatic Substitutions.

Published in:

Molecules, 2021, v. 26, n. 2, p. 513, doi. 10.3390/molecules26020513

By:

Munárriz, Julen;
Gallegos, Miguel;
Contreras-García, Julia;
Martín Pendás, Ángel;
Scheiner, Steve

Publication type:

Article

Versatility of the Cyano Group in Intermolecular Interactions.

Published in:

Molecules, 2020, v. 25, n. 19, p. 4495, doi. 10.3390/molecules25194495

By:

Scheiner, Steve;
Pendás, Ángel Martín

Publication type:

Article

NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation.

Published in:

Molecules, 2020, v. 25, n. 18, p. 4052, doi. 10.3390/molecules25184052

By:

Jiao, Yinchun;
Weinhold, Frank;
Pendás, Ángel Martín

Publication type:

Article

Interacting Quantum Atoms—A Review.

Published in:

Molecules, 2020, v. 25, n. 17, p. 4028, doi. 10.3390/molecules25174028

By:

Guevara-Vela, José Manuel;
Francisco, Evelio;
Rocha-Rinza, Tomás;
Martín Pendás, Ángel

Publication type:

Article

Spin Density Topology.

Published in:

Molecules, 2020, v. 25, n. 15, p. 3537, doi. 10.3390/molecules25153537

By:

Bruno, Giovanna;
Macetti, Giovanni;
Lo Presti, Leonardo;
Gatti, Carlo;
Pendás, Ángel Martín

Publication type:

Article

Equilibrium Bond Lengths from Orbital-Free Density Functional Theory.

Published in:

Molecules, 2020, v. 25, n. 8, p. 1771, doi. 10.3390/molecules25081771

By:

Finzel, Kati;
Pendás, Ángel Martín

Publication type:

Article

Tetrel Interactions from an Interacting Quantum Atoms Perspective.

Published in:

Molecules, 2019, v. 24, n. 12, p. 2204, doi. 10.3390/molecules24122204

By:

Casals-Sainz, José Luis;
Costales Castro, Aurora;
Francisco, Evelio;
Martín Pendás, Ángel

Publication type:

Article

The Activation Strain Model in the Light of Real Space Energy Partitions.

Published in:

Zeitschrift für Anorganische und Allgemeine Chemie, 2020, v. 646, n. 14, p. 1062, doi. 10.1002/zaac.202000038

By:

Casals‐Sainz, José Luis;
Francisco, Evelio;
Martín Pendás, Ángel

Publication type:

Article

Deciphering Pyramidanes: A Quantum Chemical Topology Approach.

Published in:

ChemPhysChem, 2024, v. 25, n. 22, p. 1, doi. 10.1002/cphc.202400329

By:

Vidal, Lucía;
Barrena‐Espés, Daniel;
Echeverría, Jorge;
Munárriz, Julen;
Pendás, Ángel Martín

Publication type:

Article

Does Aromaticity Play a Role in Electronic and Structural Properties of YB<sub>n</sub> (n=2–14) Clusters?

Published in:

ChemPhysChem, 2024, v. 25, n. 21, p. 1, doi. 10.1002/cphc.202400544

By:

Gallegos, Miguel;
Guevara‐Vela, José Manuel;
Costales, Aurora;
Rocha‐Rinza, Tomás;
Pendás, Ángel Martín

Publication type:

Article

Reply to: An approach to the resolution of the dispute on collective atomic interactions.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-54553-y

By:

Bandeira, Nuno A. G.;
Martín Pendás, Ángel;
Foroutan-Nejad, Cina

Publication type:

Article

Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48567-9

By:

Gallegos, Miguel;
Vassilev-Galindo, Valentin;
Poltavsky, Igor;
Martín Pendás, Ángel;
Tkatchenko, Alexandre

Publication type:

Article

Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48567-9

By:

Gallegos, Miguel;
Vassilev-Galindo, Valentin;
Poltavsky, Igor;
Martín Pendás, Ángel;
Tkatchenko, Alexandre

Publication type:

Article

Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions.

Published in:

ChemPhysChem, 2021, v. 22, n. 19, p. 1976, doi. 10.1002/cphc.202100428

By:

Barrales‐Martínez, César;
Gutiérrez‐Oliva, Soledad;
Toro‐Labbé, Alejandro;
Pendás, Ángel Martín

Publication type:

Article

Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**.

Published in:

ChemPhysChem, 2021, v. 22, n. 8, p. 775, doi. 10.1002/cphc.202000975

By:

Gallegos, Miguel;
Costales, Aurora;
Pendás, Ángel Martín

Publication type:

Article

Front Cover: Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions (ChemPhysChem 3/2020).

Published in:

ChemPhysChem, 2020, v. 21, n. 3, p. 187, doi. 10.1002/cphc.202000035

By:

Carpio‐Martínez, Pablo;
Barquera‐Lozada, José E.;
Pendás, Angel Martín;
Cortés‐Guzmán, Fernando

Publication type:

Article

Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions.

Published in:

ChemPhysChem, 2020, v. 21, n. 3, p. 194, doi. 10.1002/cphc.201900769

By:

Carpio‐Martínez, Pablo;
Barquera‐Lozada, José E.;
Pendás, Angel Martín;
Cortés‐Guzmán, Fernando

Publication type:

Article

Cover Feature: Chemical Bonding from the Statistics of the Electron Distribution (ChemPhysChem 21/2019).

Published in:

ChemPhysChem, 2019, v. 20, n. 21, p. 2719, doi. 10.1002/cphc.201900977

By:

Pendás, Ángel Martín;
Francisco, Evelio

Publication type:

Article

Chemical Bonding from the Statistics of the Electron Distribution.

Published in:

ChemPhysChem, 2019, v. 20, n. 21, p. 2722, doi. 10.1002/cphc.201900641

By:

Pendás, Ángel Martín;
Francisco, Evelio

Publication type:

Article

Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions.

Published in:

ChemPhysChem, 2018, v. 19, n. 24, p. 3425, doi. 10.1002/cphc.201800733

By:

Jiménez‐Grávalos, Fernando;
Díaz, Natalia;
Francisco, Evelio;
Martín‐Pendás, Ángel;
Suárez, Dimas

Publication type:

Article

Halogen Bonds in Clathrate Cages: A Real Space Perspective.

Published in:

ChemPhysChem, 2018, v. 19, n. 19, p. 2512, doi. 10.1002/cphc.201800474

By:

Guevara‐Vela, José Manuel;
Ochoa‐Resendiz, David;
Costales, Aurora;
Hernández‐Lamoneda, Ramón;
Martín Pendás, Ángel

Publication type:

Article

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic‐Hydrogen‐Bond Datasets for Noncovalent Interactions.

Published in:

ChemPhysChem, 2018, v. 19, n. 8, p. 973, doi. 10.1002/cphc.201701021

By:

Suárez, Dimas;
Díaz, Natalia;
Francisco, Evelio;
Martín Pendás, Angel

Publication type:

Article

Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017).

Published in:

ChemPhysChem, 2017, v. 18, n. 24, p. 3505, doi. 10.1002/cphc.201701291

By:

Casalz‐Sainz, José Luis;
Guevara‐Vela, José Manuel;
Francisco, Evelio;
Rocha‐Rinza, Tomás;
Martín Pendás, Ángel

Publication type:

Article

Where Does Electron Correlation Lie? Some Answers from a Real Space Partition.

Published in:

ChemPhysChem, 2017, v. 18, n. 24, p. 3553, doi. 10.1002/cphc.201700940

By:

Casalz‐Sainz, José Luis;
Guevara‐Vela, José Manuel;
Francisco, Evelio;
Rocha‐Rinza, Tomás;
Martín Pendás, Ángel

Publication type:

Article

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.

Published in:

ChemPhysChem, 2016, v. 17, n. 17, p. 2666, doi. 10.1002/cphc.201600281

By:

Ferro‐Costas, David;
Francisco, Evelio;
Martín Pendás, Ángel;
Mosquera, Ricardo A.

Publication type:

Article

Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs.

Published in:

ChemPhysChem, 2013, v. 14, n. 6, p. 1211, doi. 10.1002/cphc.201300092

By:

García‐Revilla, M.;
Francisco, E.;
Popelier, Paul L. A.;
Martín Pendás, Angel

Publication type:

Article

Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1456

By:

Acke, Guillaume;
De Baerdemacker, Stijn;
Martín Pendás, Ángel;
Bultinck, Patrick

Publication type:

Article

Stability and trans Influence in Fluorinated Gold(I) Coordination Compounds.

Published in:

European Journal of Inorganic Chemistry, 2018, v. 2018, n. 40, p. 4413, doi. 10.1002/ejic.201800567

By:

Moreno‐Alcántar, Guillermo;
Hernández‐Toledo, Hugo;
Guevara‐Vela, José Manuel;
Rocha‐Rinza, Tomás;
Martín Pendás, Ángel;
Flores‐Álamo, Marcos;
Torrens, Hugo

Publication type:

Article

Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2125-8

By:

Baranov, Alexey;
Martín Pendás, Ángel

Publication type:

Article

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1957-y

By:

Ruiz, Isela;
Matito, Eduard;
Holguín-Gallego, Fernando José;
Francisco, Evelio;
Martín Pendás, Ángel;
Rocha-Rinza, Tomás

Publication type:

Article

A real space picture of the role of steric effects in S<sub>N</sub>2 reactions.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 11, p. 785, doi. 10.1002/jcc.26834

By:

Gallegos, Miguel;
Costales, Aurora;
Martín Pendás, Ángel

Publication type:

Article

Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 10, p. 676, doi. 10.1002/jcc.26488

By:

Jiménez‐Grávalos, Fernando;
Gallegos, Miguel;
Martín Pendás, Ángel;
Novikov, Alexander S.

Publication type:

Article

On the strength of hydrogen bonding within water clusters on the coordination limit.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2266, doi. 10.1002/jcc.26391

By:

Castor‐Villegas, Víctor Manuel;
Guevara‐Vela, José Manuel;
Vallejo Narváez, Wilmer E.;
Martín Pendás, Ángel;
Rocha‐Rinza, Tomás;
Fernández‐Alarcón, Alberto

Publication type:

Article

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1234, doi. 10.1002/jcc.26169

By:

Casals‐Sainz, José Luis;
Guevara‐Vela, José Manuel;
Francisco, Evelio;
Rocha‐Rinza, Tomás;
Martín Pendás, Ángel

Publication type:

Article

Nine questions on energy decomposition analysis.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 26, p. 2248, doi. 10.1002/jcc.26003

By:

Andrés, Juan;
Ayers, Paul W.;
Boto, Roberto A.;
Carbó‐Dorca, Ramon;
Chermette, Henry;
Cioslowski, Jerzy;
Contreras‐García, Julia;
Cooper, David L.;
Frenking, Gernot;
Gatti, Carlo;
Heidar‐Zadeh, Farnaz;
Joubert, Laurent;
Martín Pendás, Ángel;
Matito, Eduard;
Mayer, István;
Misquitta, Alston J.;
Mo, Yirong;
Pilmé, Julien;
Popelier, Paul L. A.;
Rahm, Martin

Publication type:

Article

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 957, doi. 10.1002/jcc.24769

By:

Jara‐Cortés, Jesús;
Guevara‐Vela, José Manuel;
Martín Pendás, Ángel;
Hernández‐Trujillo, Jesús

Publication type:

Article

A multipolar approach to the interatomic covalent interaction energy.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 816, doi. 10.1002/jcc.24758

By:

Francisco, Evelio;
Menéndez Crespo, Daniel;
Costales, Aurora;
Martín Pendás, Ángel

Publication type:

Article

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1753, doi. 10.1002/jcc.24372

By:

Holguín‐Gallego, Fernando José;
Chávez‐Calvillo, Rodrigo;
García‐Revilla, Marco;
Francisco, Evelio;
Pendás, Ángel Martín;
Rocha‐Rinza, Tomás

Publication type:

Article

One-electron images in real space: Natural adaptive orbitals.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 11, p. 833, doi. 10.1002/jcc.23861

By:

Menéndez, Marcos;
Álvarez Boto, Roberto;
Francisco, Evelio;
Martín Pendás, Ángel

Publication type:

Article