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Results: 139

Albert Artigas, Agustí Lledó, Anna Pla-Quintana, Anna Roglans, Miquel Solà
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst
Chem. Eur. J., 2017, 23, 5067–15072
DOI: 10.1002/chem.201702494
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Fullerenes, Organometallics

Sandeep K. Padamati, Davide Angelone, Apparao Draksharapu, Gloria Primi, David James Martin, Moniek Tromp, Marcel Swart, Wesley R. Browne
Transient Formation and Reactivity of a High Valent Nickel(IV) Oxido Complex
J. Am. Chem. Soc., 2017, 139, 8718-8724
DOI: 10.1021/jacs.7b04158
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Spectroscopy

Miquel Torrent-Sucarrat, Sara Navarro, Fernando P. Cossío, Josep M. Anglada, Josep M. Luis
Relevance of the DFT method to study expanded porphyrins with different topologies
J. Comput. Chem., 2017, 38, 2819-2828
DOI: 10.1002/jcc.25074
Keywords: Aromaticity, Computational chemistry, Density Functional Theory

Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis
Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties
J. Phys. Chem. C, 2017, 121, 19348–19357
DOI: 10.1021/acs.jpcc.7b05900
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Abril Castro, Marcel Swart, Célia Fonseca Guerra
Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs
Phys. Chem. Chem. Phys., 2017, 19, 13496-13502
DOI: 10.1039/C7CP00397H
Keywords: Chemical bonding, Computational chemistry, Spectroscopy, Density Functional Theory

Sílvia Osuna, Marcel Swart

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)

COC, 2013, 17, 1469-1469
DOI: 10.2174/1385272811317140002
Keywords: Computational chemistry, Confined space, Density Functional Theory

Miquel Solà
Forty years of Clar’s aromatic π-sextet rule
Front. Chem., 2013, 1, ASAP-
DOI: 10.3389/fchem.2013.00022
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel’s 4n + 2 rule
Phys. Chem. Chem. Phys., 2010, 12, 7126-
DOI: 10.1039/B924972A
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk
Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene
The Journal of Chemical Physics, 2010, 133, 244308-
DOI: 10.1063/1.3516209
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Sílvia Osuna, Kendall N. Houk
Cycloaddition Reactions of Butadiene and 1,3-Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers
Chem. Eur. J., 2009, 15, 13219-13231
DOI: 10.1002/chem.200901761
Keywords: Cycloaddition, Density Functional Theory, Fullerenes

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