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2021

Aromaticity of nucleic acid bases

Authors: Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski

WIREs Computational Molecular Science, 2021, 11, 4

DOI: 10.1002/wcms.1509

Keywords: Aromaticity, Chemical bonding, Electron delocalization

Carbo‐mer of Barrelene: A Rigid 3D‐Carbon‐Expanded Molecular Barrel

Authors: Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Arnaud Rives, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2021, 27, 36, 9286-9291

DOI: 10.1002/chem.202100670

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanocages, Predictive Chemistry

Towards Dual-Metal Catalyzed Hydroalkoxylation of Alkynes

Authors: Oscar González-Belman, Artur Brotons-Rufes, Michele Tomasini, Laura Falivene, Lucia Caporaso, Jose Jiménez-Halla, Albert Poater

Catalysts, 2021, 11, 6, 704

DOI: 10.3390/catal11060704

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

How Many Electrons Does a Molecular Electride Hold?

Authors: Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito

The Journal of Physical Chemistry A, 2021, 125, 22, 4819-4835

DOI: 10.1021/acs.jpca.1c02760

Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis

Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters

Authors: Michele Tomasini, Josep Duran, Sílvia Simon, Luis Miguel Azofra, Albert Poater

Molecular Catalysis, 2021, 510, 111692

DOI: 10.1016/j.mcat.2021.111692

Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable catalysis

Double-Carrousel Mechanism for Mn-Catalyzed Dehydrogenative Amide Synthesis from Alcohols and Amines

Authors: Jesús A. Luque-Urrutia, Tània Pèlachs, Miquel Solà, Albert Poater

ACS Catalysis, 2021, 11, 10, 6155-6161

DOI: 10.1021/acscatal.1c00693

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants

Authors: Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater

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

Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds**

Authors: Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova

Angewandte Chemie International Edition, 2021, 60, 18, 10255-10265

DOI: 10.1002/anie.202100261

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer

Authors: Miquel Solà, Miquel Duran, Jordi Poater

Theoretical Chemistry Accounts, 2021, 140, 3

DOI: 10.1007/s00214-021-02730-3

Keywords: Chemical bonding, Density Functional Theory, Method development

Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes

Authors: Roman Gajda, Albert Poater, Artur Brotons-Rufes, Sebastian Planer, Krzysztof Woźniak, Karol Grela, Anna Kajetanowicz

Arkivoc, 2021, 2021, 3, 138-156

DOI: 10.24820/ark.5550190.p011.451

Keywords: Catalysis, Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics

Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes

Authors: Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador

Inorganic Chemistry, 2021, 60, 23, 17657-17668

DOI: 10.1021/acs.inorgchem.1c02252

Keywords: Chemical bonding, Electron delocalization, Predictive Chemistry, Real-space analysis

Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature

Authors: Małgorzata Domagała, Sílvia Simon, Marcin Palusiak

International Journal of Molecular Sciences, 2021, 23, 1, 233

DOI: 10.3390/ijms23010233

Keywords: Chemical bonding, Electron delocalization

Zwitterionic Aromaticity on Azulene Extrapolated to carbo‐Azulene

Authors: Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin

European Journal of Organic Chemistry, 2021, 2021, 46, 6450-6458

DOI: 10.1002/ejoc.202101228

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Cage–···Cage– Interaction: Boron Cluster-Based Noncovalent Bond and Its Applications in Solid-State Materials

Authors: Deshuang Tu, Jiaxin Li, Fangxiang Sun, Hong Yan, Jordi Poater, Miquel Solà

JACS Au, 2021, 1, 11, 2047-2057

DOI: 10.1021/jacsau.1c00348

Keywords: Aromaticity, Chemical bonding, Nanocages, Supramolecular chemistry

Bent and Linear {CoNO}8 Entities: Structure and Bonding in a Prototypic Class of Nitrosyls

Authors: Jens Popp, Tobias Riggenmann, Daniel Schröder, Torsten Ampßler, Pedro Salvador, Peter Klüfers

Inorganic Chemistry, 2021, 60, 21, 15980-15996

DOI: 10.1021/acs.inorgchem.1c00998

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes

Authors: Sílvia Escayola, Jordi Poater, Miguel Ramos, Jesús Antonio Luque‐Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater

Applied Organometallic Chemistry, 2021, 35, 10

DOI: 10.1002/aoc.6362

Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π‐Aromatic Circuits

Authors: Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Alvaro Muñoz‐Castro, Miquel Solà

Chemistry – A European Journal, 2021, 27, 2, 802-808

DOI: 10.1002/chem.202004322

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Fullerenes

Beyond the Classical Electron‐Sharing and Dative Bond Picture: Case of the Spin‐Polarized Bond

Authors: Pedro Salvador, Eva Vos, Inés Corral, Diego M. Andrada

Angewandte Chemie International Edition, 2021, 60, 3, 1498-1502

DOI: 10.1002/anie.202010948

Keywords: Chemical bonding, Computational chemistry, Real-space analysis

Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite

Authors: Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater

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

Photoinduced electron transfer in nano-Saturn complexes of fullerene

Authors: O. A. Stasyuk, A. J. Stasyuk, M. Solà, A. A. Voityuk

Physical Chemistry Chemical Physics, 2021, 23, 3, 2126-2133

DOI: 10.1039/d0cp05919f

Keywords: Chemical bonding, Electron and energy transfer, Fullerenes, Photovoltaic materials, Supramolecular chemistry

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