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Results: 136

Michael Jirasek, Abhishek Sharma, Jessica R. Bame, S. HessamM. Mehr, Nicola Bell, Stuart M. Marshall, Cole Mathis, Alasdair MacLeod, Geoffrey J. T. Cooper, Marcel Swart, Rosa Mollfulleda, Leroy Cronin
Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy
ACS Cent. Sci., 2024, 10, 1054-1064
DOI: 10.1021/acscentsci.4c00120
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Spectroscopy

Almudena Inchausti, Rosa Mollfulleda, Marcel Swart, Josefina Perles, Santiago Herrero, ValentínG. Baonza, Mercedes Taravillo, Álvaro Lobato
Torsion Effects Beyond the δ Bond and the Role of π Metal‐Ligand Interactions
Advanced Science, 2024, 11, 2401293
DOI: 10.1002/advs.202401293
OpenAccess: Link
Keywords: Chemical bonding, Homogeneous catalysis, Spectroscopy

C. Maurits de Roo, Andy Sardjan, Roy postmus, Marcel Swart, Ronald Hage, Wesley Richard Browne
Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation
ChemCatChem, 2024, 16, e202301594
DOI: 10.1002/cctc.202301594
OpenAccess: Link
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

AthulSantha Bhaskaran, Dani Romero del Blanco, Adrià Romero-Rivera, Sílvia Osuna, Marcel Swart
Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36
Chemistry A European J, 2024, [], e202401568
DOI: 10.1002/chem.202401568
OpenAccess: Link
Keywords: Chemical bonding, Nanocages, Reaction mechanisms

Marcel Swart, Marc Reimann
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
ChemRxiv, 2024, [], []
DOI: 10.26434/chemrxiv-2023-56kdv-v2
OpenAccess: Link
Keywords: Computational chemistry, Method development, Oxidation, Spectroscopy

Lucas Pagès, Gracjan Kurpik, Rosa Mollfulleda, RachaAbedAli Abdine, Anna Walczak, Florian Monnier, Marcel Swart, Artur R. Stefankiewicz, Marc Taillefer
Copper‐Catalysed Synthesis of (E)‐Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand‐Free Method
ChemSusChem, 2024, 17, e202401450
DOI: 10.1002/cssc.202401450
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Sustainable Catalysis

Sunipa Goswami, Karan Gill, Xinyi Yin, Marcel Swart, Isaac Garcia-Bosch
Cu-Promotedipso -Hydroxylation of sp² Bonds with Concomitant Aromatic 1,2-Rearrangement Involving a Cu-oxyl-hydroxo Species
Inorg. Chem., 2024, 63, 20675-20688
DOI: 10.1021/acs.inorgchem.4c03304
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Tong Wu, Ankita Puri, YiLin Qiu, Daniel Ye, Rajdeep Sarma, Yiwen Wang, Tomasz Kowalewski, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Tuning the Thermochemistry and Reactivity of a Series of Cu-Based 4H⁺ /4e^– Electron-Coupled-Proton Buffers
Inorg. Chem., 2024, 63, 9014-9025
DOI: 10.1021/acs.inorgchem.4c00835
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Spectroscopy

Ankita Puri, Allison McAninch, Sheng Shu, Khashayar Rajabimoghadam, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Geometric Control of Cu, Ni and Pd Complexes in the Solid State via Intramolecular H-Bonding Interactions
Inorganica Chimica Acta, 2024, 561, 121844-
DOI: 10.1016/j.ica.2023.121844
OpenAccess: –
Keywords: Computational chemistry, High-valent metal complexes, Non-covalent interactions

Eoin M. O’Sullivan, Nicole Grobert, Marcel Swart
Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity
J. Phys. Chem. C, 2024, [], ASAP-
DOI: 10.1021/acs.jpcc.4c06121
OpenAccess: Link
Keywords: Computational chemistry, Nanomaterials, Spectroscopy