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2024

New halloysite-supported bio-based acidic ionic liquid as an efficient catalyst for conversion of fructose to 5-hydroxymethylfurfural: A combined experimental and computational studies

Authors: Samahe Sadjadi, Mohammad Fahimizadeh, Naeimeh Bahri-Laleh, Md Bin Yeamin, Peng Yuan, Albert Poater

Journal of Molecular Liquids, 2024, 410, 125650

DOI: 10.1016/j.molliq.2024.125650

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

Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects

Authors: Adrià Juvanteny, Charafa Souilah, Raquel Quintero, Carlos García-Bellido, Neus Pagès-Vilà, Teresa Corona, Pedro Salvador, Anna Company

Inorganic Chemistry, 2024, 63, 31, 14325-14334

DOI: 10.1021/acs.inorgchem.4c00360

Keywords: High-valent metal complexes, Joint Exp-Comp, Ligand design, Reaction mechanisms

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

[K2(Bi@Pd12@Bi20)]4–: An Endohedral Inorganic Fullerene with Spherical Aromaticity

Authors: Cong-Cong Shu, Dariusz W. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà, Zhong-Ming Sun

Journal of the American Chemical Society, 2024, 146, 20, 14166-14173

DOI: 10.1021/jacs.4c03024

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Spin states

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

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

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

Photoinduced Selective B–H Activation of nido-Carboranes

Authors: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan

Journal of the American Chemical Society, 2024, 146, 11, 7791-7802

DOI: 10.1021/jacs.4c00550

Keywords: Aromaticity, Electron and energy transfer, Excited states, 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

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

Rh‐Catalyzed Cycloaddition of C60 with Enynes: Unveiling the Mechanistic Pathway

Authors: Cristina Castanyer, Albert Artigas, Nil Insa‐Carreras, Miquel Solà, Anna Pla‐Quintana, Anna Roglans

Advanced Synthesis & Catalysis, 2024, 366, 4, 862-869

DOI: 10.1002/adsc.202301189

Keywords: Cycloaddition, Joint Exp-Comp, Organometallics, Photovoltaic materials, Reaction mechanisms

Unveiling the regioselectivity of rhodium(I)-catalyzed [2 + 2 + 2] cycloaddition reactions for open-cage C70 production

Authors: Cristina Castanyer, Anna Pla-Quintana, Anna Roglans, Albert Artigas, Miquel Solà

Beilstein Journal of Organic Chemistry, 2024, 20, 272-279

DOI: 10.3762/bjoc.20.28

Keywords: Cycloaddition, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Regioselectivite functionalization

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

Enhanced Proton-Coupled Electron-Transfer Reactivity by a Mononuclear Nickel(II) Hydroxide Radical Complex

Authors: Daniel Ye, Tong Wu, Ankita Puri, David D. Hebert, Maxime A. Siegler, Michael P. Hendrich, Marcel Swart, Isaac Garcia-Bosch

Inorganic Chemistry, 2024, 63, 52, 24453-24465

DOI: 10.1021/acs.inorgchem.4c03370

Keywords: Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Selective Cross‐Metathesis Versus Ring‐Closing Metathesis of Terpenes, Taking the Path Less Travelled

Authors: Keren Iudanov, Noy B. Nechmad, Albert Poater, N. Gabriel Lemcoff

Angewandte Chemie International Edition, 2024, 63, 52

DOI: 10.1002/anie.202412430

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

Biocatalytic asymmetric aldol addition into unactivated ketones

Authors: Samantha K. Bruffy, Anthony Meza, Jordi Soler, Tyler J. Doyon, Seth H. Young, Jooyeon Lim, Kathryn G. Huseth, Patrick H. Willoughby, Marc Garcia-Borràs, Andrew R. Buller

Nature Chemistry, 2024, 16, 12, 2076-2083

DOI: 10.1038/s41557-024-01647-1

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

Design and Synthesis of a Novel Catalytic System Based on Pd Supported on Alumina Extrudates for Hydrotreating of PAO Lubricants

Authors: Mahsa Karimi, Samahe Sadjadi, Hassan Arabi, Naeimeh Bahri‐Laleh, Albert Poater

Applied Organometallic Chemistry, 2024, 38, 12

DOI: 10.1002/aoc.7730

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

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