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Results: 769

Dandan Chen, DariuszW. Szczepanik, Jun Zhu, Alvaro Muñoz-Castro, Miquel Solà
Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with its π‐Aromatic Circuits
Chem. Eur. J., 2021, 27, 802-808
DOI: 10.1002/chem.202004322
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Fullerenes

Marc Montilla, Josep M. Luis, Pedro Salvador
Origin-Independent Decomposition of the Static Polarizability
J. Chem. Theory Comput., 2021, [], ASAP-
DOI: 10.1021/acs.jctc.0c00926
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis

Ricardo Pino-Rios, Miquel Solà
The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule
J. Phys. Chem. A, 2021, 125, 230–234
DOI: 10.1021/acs.jpca.0c09549

Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite
Journal of Colloid and Interface Science, 2021, 581, 939-953
DOI: 10.1016/j.jcis.2020.08.112
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

Wuttichai Natongchai, JesúsAntonio Luque-Urrutia, Chalida Phungpanya, Miquel Solà, Valerio D’Elia, Albert Poater, Hendrik Zipse
Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations
Org. Chem. Front. , 2021, [], ASAP
DOI: 10.1039/D0QO01327G

O. A. Stasyuk, A. J. Stasyuk, M. Solà, A. A. Voityuk
Photoinduced electron transfer in nano-Saturn complexes of fullerene
Phys. Chem. Chem. Phys., 2021, [], ASAP-
DOI: 10.1039/d0cp05919f
Keywords: Chemical bonding, Electron and energy transfer, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Pau Besalú-Sala, Alexander Voityuk, JosepM. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, [], ASAP-
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Sébastien Coufourier, Quentin Gaignard Gaillard, Jean-François Lohier, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud
Hydrogenation of CO₂ , Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes
ACS Catal., 2020, 10, 2108-2116
DOI: 10.1021/acscatal.9b04340
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Liliana Calzadiaz-Ramirez, Carla Calvó-Tusell, Gabriele M. M. Stoffel, Steffen N. Lindner, Sílvia Osuna, Tobias J. Erb, Marc Garcia-Borràs, Arren Bar-Even, Carlos G. Acevedo-Rocha
In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP⁺
ACS Catal., 2020, 10, 7512-7525
DOI: 10.1021/acscatal.0c01487
Keywords: Catalysis, Computational chemistry, Enzyme design

Lucia Viglianti, Ni Xie, Herman H. Y. Sung, Alexander A. Voityuk, Nelson L. C. Leung, Yujie Tu, Clara Baldoli, Ian D. Williams, Ryan T. K. Kwok, Jacky W. Y. Lam, Emanuela Licandro, Lluis Blancafort, Ben Zhong Tang
Unusual Through‐Space Interactions between Oxygen Atoms Mediate Inverse Morphochromism of an AIE Luminogen
Angew. Chem., 2020, 59, 8552-8559
DOI: 10.1002/anie.201908573
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Real-space analysis