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Results: 846

Sergei F. Vyboishchikov
A quick solvation energy estimator based on electronegativity equalization
J Comput Chem, 2022, [], ASAP-
DOI: 10.1002/jcc.26894
Keywords: Computational chemistry, Method development

Zhen Liu, Zi-Yang Qin, Ledong Zhu, Soumitra V. Athavale, Arkajyoti Sengupta, Zhi-Jun Jia, Marc Garcia-Borràs, K.N. Houk, FrancesH. Arnold
An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes
J. Am. Chem. Soc., 2022, 144, 80-85
DOI: 10.1021/jacs.1c11340
Keywords: Enzyme design, Metalloproteins

Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson
Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?
J. Am. Chem. Soc., 2022, [], ASAP-
DOI: 10.1021/jacs.1c13478
Keywords: Aromaticity, Chemical bonding, Fullerenes, Nanocages

Wuttichai Natongchai, Sergio Posada-Pérez, Chalida Phungpanya, JesúsAntonio Luque-Urrutia, Miquel Solà, Valerio D’Elia, Albert Poater
Enhancing the Catalytic Performance of Group I, II Metal Halides in the Cycloaddition of CO2 to Epoxides under Atmospheric Conditions by Cooperation with Homogeneous and Heterogeneous Highly Nucleophilic Aminopyridines: Experimental and Theore
J. Org. Chem., 2022, 87, 2873-2886
DOI: 10.1021/acs.joc.1c02770
Keywords: Catalysis, Chemical bonding, Cycloaddition

Gerard Pareras, Sílvia Simon, Albert Poater, Miquel Solà
Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C60 : A Computational Study
J. Org. Chem., 2022, 87, 5149–5157
DOI: 10.1021/acs.joc.1c03116
Keywords: Cycloaddition, Fullerenes, Reaction mechanisms, Supramolecular chemistry

Jordi Vila, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes
J. Org. Chem., 2022, 87, 5279–5286
DOI: 10.1021/acs.joc.2c00065
Keywords: Catalysis, Cycloaddition, Density Functional Theory

Magdalena Dolna, Michał Nowacki, Oksana Danylyuk, Artur Brotons-Rufes, Albert Poater, Michał Michalak
NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water
J. Org. Chem., 2022, 87, 6115-6136
DOI: 10.1021/acs.joc.2c00380
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh
Molecular modelling aided catalyst design for PAO oils hydrofinishing
Journal of Molecular Liquids, 2022, 352, 118675-
DOI: 10.1016/j.molliq.2022.118675
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

MdBin Yeamin, Josep Duran, Sílvia Simon, Nikolaos V. Tzouras, Steven P. Nolan, Albert Poater
Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles
Molecular Catalysis, 2022, 518, 112090-
DOI: 10.1016/j.mcat.2021.112090
Keywords: Catalysis, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Anna Pla-Quintana, Anna Roglans
The Choice of Rhodium Catalysts in [2+2+2] Cycloaddition Reaction: A Personal Account
Molecules, 2022, 27, 1332-
DOI: 10.3390/molecules27041332
Keywords: Catalysis, Cycloaddition

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