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Results: 981

Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Many Electrons Does a Molecular Electride Hold?
J. Phys. Chem. A, 2021, 125, 4819-4835
DOI: 10.1021/acs.jpca.1c02760
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis

Korinne Liosi, Anton J. Stasyuk, Fabio Masero, Alexander A. Voityuk, Thomas Nauser, Victor Mougel, Miquel Solà, Yoko Yamakoshi
Unexpected Disparity in Photoinduced Reactions of C₆₀ and C₇₀ in Water with the Generation of O₂ ^•– or¹ O₂
JACS Au, 2021, 10, 1601-1611
DOI: 10.1021/jacsau.1c00239
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photochemistry, Reaction mechanisms

Deshuang Tu, Jiaxin Li, Fangxiang Sun, Hong Yan, Jordi Poater, Miquel Solà
Cage^– ···Cage^– Interaction: Boron Cluster-Based Noncovalent Bond and Its Applications in Solid-State Materials
JACS Au, 2021, 11, 2047-2057
DOI: 10.1021/jacsau.1c00348
Keywords: Aromaticity, Chemical bonding, Nanocages, Supramolecular chemistry

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

Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater
Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants
Journal of Industrial and Engineering Chemistry, 2021, 97, 441-451
DOI: 10.1016/j.jiec.2021.02.031
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh
Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
Mol. Catal., 2021, 509, 111636
DOI: 10.1016/j.mcat.2021.111636
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Michele Tomasini, Josep Duran, Sílvia Simon, LuisMiguel Azofra, Albert Poater
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Mol. Catal., 2021, 510, 111692
DOI: 10.1016/j.mcat.2021.111692
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Carlos G. Acevedo-Rocha, Aitao Li, Lorenzo D’Amore, Sabrina Hoebenreich, Joaquin Sanchis, Paul Lubrano, Matteo P. Ferla, Marc Garcia-Borràs, Sílvia Osuna, Manfred T. Reetz
Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics
Nat Commun, 2021, 12, 1621
DOI: 10.1038/s41467-021-21833-w
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Zhen Liu, Carla Calvó-Tusell, AndrewZ. Zhou, Kai Chen, Marc Garcia-Borràs, Frances H. Arnold
Dual-function enzyme catalysis for enantioselective carbon–nitrogen bond formation
Nat. Chem., 2021, 13, 1166-1172
DOI: 10.1038/s41557-021-00794-z
Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins

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, 8, 613-627
DOI: 10.1039/D0QO01327G