Publications

Fast filter by year:

More filters

Results: 263

Chongwei Zhu, Alix Saquet, Valérie Maraval, Christian Bijani, Xiuling Cui, Albert Poater, Remi Chauvin
From Stilbenes tocarbo ‐Stilbenes: an Encouraging Prospect
Chemistry A European J, 2024, 30, e202400451
DOI: 10.1002/chem.202400451
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states

Athul Santha Bhaskaran, Dani Romero del Blanco, Adrià Romero-Rivera, Sílvia Osuna, Marcel Swart
Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36
Chemistry A European J, 2024, 30, e202401568
DOI: 10.1002/chem.202401568
OpenAccess: Link
Keywords: Chemical bonding, Nanocages, Reaction mechanisms

Amir Mohammad Mansouri, NonaGhasemi Hamedani, Chen Zou, Saber Mousavi, HosseinAli Khonakdar, Naeimeh Bahri-Laleh, Montserrat Rodríguez-Pizarro, Artur Brotons-Rufes, Sergio Posada-Pérez, Albert Poater
Improving Environmental Stress Cracking Resistance of High‐Density Polyethylene Grades by Comonomer Addition and Nanocomposite Approach
Chemistry A European J, 2024, 30, e202401926
DOI: 10.1002/chem.202401926
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

Gerard Comas-Vilà, Pedro Salvador
Quantification of the Donor‐Acceptor Character of Ligands by the Effective Fragment Orbitals
ChemPhysChem, 2024, 25, e202400582
DOI: 10.1002/cphc.202400582
OpenAccess: Link
Keywords: Chemical bonding, Ligand design, Real-space analysis

Miquel Solà
Comprehensive Computational Chemistry (First Edition)
Elsevier, 2024, 2, 189-209
DOI: 10.1016/B978-0-12-821978-2.00061-1
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Excited states

Sílvia Escayola, Jorge Labella, Dariusz W. Szczepanik, Albert Poater, Tomas Torres, Miquel Solà, Eduard Matito
From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV–Vis Absorption Spectra
Inorg. Chem., 2024, 63, 18251-18262
DOI: 10.1021/acs.inorgchem.4c03139
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

Camilo Prada, Eugenia Dzib, Francisco Núñez-Zarur, Pedro Salvador, Gabriel Merino, Carmen J. Calzado, Jhon Zapata-Rivera
Mechanism of Dinitrogen Photoactivation by P2 PPh Fe Complexes: Thermodynamic and Kinetic Computational Studies
Inorg. Chem., 2024, 63, 21364-21374
DOI: 10.1021/acs.inorgchem.4c04006
OpenAccess: Link
Keywords: Chemical bonding, Reaction mechanisms, Real-space analysis

Michele Tomasini, Martí Gimferrer, Lucia Caporaso, Albert Poater
Rhenium Alkyne Catalysis: Sterics Control the Reactivity
Inorg. Chem., 2024, 63, 5842-5851
DOI: 10.1021/acs.inorgchem.3c04235
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms

Jianan Xu, Laurent Bonneviot, Yannick Guari, Cyrille Monnereau, Kun Zhang, Albert Poater, Montserrat Rodríguez-Pizarro, Belén Albela
Matrix Effect on Singlet Oxygen Generation Using Methylene Blue as Photosensitizer
Inorganics, 2024, 12, 155-
DOI: 10.3390/inorganics12060155
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Excited states, Sustainable Catalysis

Cong-Cong Shu, Dariusz W. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà, Zhong-Ming Sun
[K2 (Bi@Pd12 @Bi20 )]4– : An Endohedral Inorganic Fullerene with Spherical Aromaticity
J. Am. Chem. Soc., 2024, 146, 14166-14173
DOI: 10.1021/jacs.4c03024
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Spin states

NextPrevious

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27


  

Author search:
You can use AND or OR (case sensitive), but not mixed.
Example: (author1 AND author2 AND authorN) or (author1 OR author2 OR authorN).

Search on publication title:

DOI:

Keyword:

Newer than (year included):

Older than (year included):