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2024

From Stilbenes to carbo‐Stilbenes: an Encouraging Prospect

Authors: Chongwei Zhu, Alix Saquet, Valérie Maraval, Christian Bijani, Xiuling Cui, Albert Poater, Remi Chauvin

Chemistry – A European Journal, 2024, 30, 26

DOI: 10.1002/chem.202400451

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states

APOST-3D: Chemical concepts from wavefunction analysis

Authors: P. Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer

The Journal of Chemical Physics, 2024, 160, 17

DOI: 10.1063/5.0206187

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

Matrix Effect on Singlet Oxygen Generation Using Methylene Blue as Photosensitizer

Authors: Jianan Xu, Laurent Bonneviot, Yannick Guari, Cyrille Monnereau, Kun Zhang, Albert Poater, Montserrat Rodríguez-Pizarro, Belén Albela

Inorganics, 2024, 12, 6, 155

DOI: 10.3390/inorganics12060155

Keywords: Chemical bonding, Computational chemistry, Excited states, Sustainable catalysis

Facilitating Electron Transfer by Resizing Cyclocarbon Acceptor from C18 to C16

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

Chemistry – A European Journal, 2024, 30, 29

DOI: 10.1002/chem.202400215

Keywords: Aromaticity, Computational chemistry

Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy

Authors: Michael Jirasek, Abhishek Sharma, Jessica R. Bame, S. Hessam M. Mehr, Nicola Bell, Stuart M. Marshall, Cole Mathis, Alasdair MacLeod, Geoffrey J. T. Cooper, Marcel Swart, Rosa Mollfulleda, Leroy Cronin

ACS Central Science, 2024, 10, 5, 1054-1064

DOI: 10.1021/acscentsci.4c00120

Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Spectroscopy

Tuning the Thermochemistry and Reactivity of a Series of Cu-Based 4H+/4e– Electron-Coupled-Proton Buffers

Authors: Tong Wu, Ankita Puri, Yi Lin Qiu, Daniel Ye, Rajdeep Sarma, Yiwen Wang, Tomasz Kowalewski, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Inorganic Chemistry, 2024, 63, 20, 9014-9025

DOI: 10.1021/acs.inorgchem.4c00835

Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Spectroscopy

Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl‐Alkenes Catalyzed by Laboratory Evolved P450s

Authors: Jordi Soler, Sebastian Gergel, Stephan C. Hammer, Marc Garcia‐Borràs

ChemBioChem, 2024, 25, 10

DOI: 10.1002/cbic.202400066

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Efficient Transferase Engineering for SAM Analog Synthesis from Iodoalkanes

Authors: Kai H. Schülke, Jana S. Fröse, Alina Klein, Marc Garcia‐Borràs, Stephan C. Hammer

ChemBioChem, 2024, 25, 10

DOI: 10.1002/cbic.202400079

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Biocatalytic strategy for the construction of sp3-rich polycyclic compounds from directed evolution and computational modelling

Authors: David A. Vargas, Xinkun Ren, Arkajyoti Sengupta, Ledong Zhu, Satyajit Roy, Marc Garcia-Borràs, K. N. Houk, Rudi Fasan

Nature Chemistry, 2024, 16, 5, 817-826

DOI: 10.1038/s41557-023-01435-3

Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design, Reaction mechanisms

Coordination Geometry and Mineralization in Self-Healing Mussel-Inspired Hydrogels

Authors: Mostafa Ahmadi, Gerard Pareras, Md Bin Yeamin, Katrin Amann-Winkel, Albert Rimola, Albert Poater, Sebastian Seiffert

Chemistry of Materials, 2024, 36, 7, 3345-3358

DOI: 10.1021/acs.chemmater.4c00037

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Supramolecular chemistry

Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?

Authors: Sebastian P. Sitkiewicz, Rubén R. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis

Journal of Chemical Theory and Computation, 2024, 20, 8, 3144-3153

DOI: 10.1021/acs.jctc.3c01339

Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

A Facile Access to Green Fluorescent Albumin Derivatives

Authors: Mario Saletti, Marco Paolino, Jacopo Venditti, Claudia Bonechi, Germano Giuliani, Stefania Lamponi, Giusy Tassone, Antonella Boccia, Chiara Botta, Lluís Blancafort, Federica Poggialini, Chiara Vagaggini, Andrea Cappelli

ChemBioChem, 2024, 25, 8

DOI: 10.1002/cbic.202300862

Keywords: Biomolecules and biomaterials, Computational chemistry, Excited states

Rhenium Alkyne Catalysis: Sterics Control the Reactivity

Authors: Michele Tomasini, Martí Gimferrer, Lucia Caporaso, Albert Poater

Inorganic Chemistry, 2024, 63, 13, 5842-5851

DOI: 10.1021/acs.inorgchem.3c04235

Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms

In-situ photo-crosslinkable elastomer based on polyalphaolefin/halloysite nanohybrid

Authors: Somayyeh Sadat Afi Kheljani, Khadijeh Didehban, Mohammad Atai, Chen Zou, Saeid Ahmadjo, Montserrat Rodríguez-Pizarro, Naeimeh Bahri-Laleh, Albert Poater

Journal of Colloid and Interface Science, 2024, 659, 751-766

DOI: 10.1016/j.jcis.2023.12.185

Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Supramolecular chemistry

Engineering non-haem iron enzymes for enantioselective C(sp3)–F bond formation via radical fluorine transfer

Authors: Qun Zhao, Zhenhong Chen, Jordi Soler, Xiahe Chen, Jinyan Rui, Nathan Tianlin Ji, Qinglan E. Yu, Yunfang Yang, Marc Garcia-Borràs, Xiongyi Huang

Nature Synthesis, 2024, 3, 8, 958-966

DOI: 10.1038/s44160-024-00507-7

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Reaction mechanisms

Access to Secondary Amines through Hydrogen Autotransfer Reaction Mediated by KOtBu

Authors: Hima P, Michele Tomasini, Vageesh M, Albert Poater, Raju Dey

European Journal of Organic Chemistry, 2024, 27, 11

DOI: 10.1002/ejoc.202301213

Keywords: Computational chemistry, Joint Exp-Comp, Reaction mechanisms

Chemical dealcoholation of MgCl2·EtOH adduct by Al compounds and its effect on the performance of Ziegler–Natta catalysts

Authors: Reza Bazvand, Naeimeh Bahri‐Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater

Applied Organometallic Chemistry, 2024, 38, 3

DOI: 10.1002/aoc.7300

Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Sustainable catalysis

Chiral NHC Ligands for Enantioselective Gold(I) Catalysis Under Aerobic Conditions: the Importance of Conformational Flexibility and Steric Hindrance of NHC Ligand on Reactivity

Authors: Michał Michalak, Paweł Czerwiński, Katarzyna Śniady‐Maciążek, Szymon Musioł, Oksana Danylyuk, Michał Wierzbicki, Michele Tomasini, Albert Poater

Chemistry – A European Journal, 2024, 30, 13

DOI: 10.1002/chem.202303241

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Geometric control of Cu, Ni and Pd complexes in the solid state via intramolecular H-bonding interactions

Authors: Ankita Puri, Allison McAninch, Sheng Shu, Khashayar Rajabimoghadam, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Inorganica Chimica Acta, 2024, 561, 121844

DOI: 10.1016/j.ica.2023.121844

Keywords: Computational chemistry, High-valent metal complexes, Non-covalent interactions

Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: Kinetics and properties of the resulting polymers

Authors: Nazanin Moeini, Hamidreza Teimoury, Mehrdad Salimi, Naeimeh Bahri-Laleh, Mohammad Joshaghani, Josep Duran, Albert Poater, Sergio Posada-Pérez

Polymer, 2024, 293, 126640

DOI: 10.1016/j.polymer.2023.126640

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Regioselectivite functionalization

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