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Results: 78

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, [], ASAP-
DOI: 10.1021/acscentsci.4c00120
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, [], ASAP-
DOI: 10.1002/advs.202401293
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, [], ASAP-
DOI: 10.1002/cctc.202301594
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Eline Desmedt, Irene Casademont-Reig, Roger Monreal-Corona, Freija De Vleeschouwer, Mercedes Alonso
Aromaticity in the Spectroscopic Spotlight of Hexaphyrins
Chemistry A European J, 2024, [], ASAP-
DOI: 10.1002/chem.202401933
Keywords: Aromaticity, Computational chemistry, Excited states, Spectroscopy

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, [], ASAP-
DOI: 10.1021/acs.inorgchem.4c00835
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Spectroscopy

Sebastian P. Sitkiewicz, RubénR. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
J. Chem. Theory Comput., 2024, 20, 3144-3153
DOI: 10.1021/acs.jctc.3c01339
Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Elizaveta F. Petrusevich, Heribert Reis, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny
One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects
Phys. Chem. Chem. Phys., 2024, 26, 13239-13250
DOI: 10.1039/D4CP01089B
Keywords: Computational chemistry, Excited states, Joint Exp-Comp, Nonlinear optical properties, Spectroscopy

Johann B. Kasper, Laia Vicens, C.Maurits de Roo, Ronald Hage, Miquel Costas, Wesley R. Browne
Reversible Deactivation of Manganese Catalysts in Alkene Oxidation and H₂ O₂ Disproportionation
ACS Catal., 2023, 13, 6403-6415
DOI: 10.1021/acscatal.3c00866
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable Catalysis

Johann B. Kasper, Pattama Saisaha, Maurits de Roo, Mitchell J. Groen, Laia Vicens, Margarida Borrell, Johannes W. de Boer, Ronald Hage, Miquel Costas, Wesley R. Browne
A Common Active Intermediate in the Oxidation of Alkenes, Alcohols and Alkanes with H₂ O₂ and a Mn(II)/Pyridin‐2‐Carboxylato Catalyst
ChemCatChem, 2023, 15, e202201072
DOI: 10.1002/cctc.202201072
Keywords: Catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable Catalysis

Judith Sala, Lorena Capdevila, Cristina Berga, Araceli de Aquino, Laura Rodréguez, Sílvia Simon, Xavi Ribas
Luminescent Chiral Furanol‐PAHs via Straightforward Ni‐Catalysed C_sp2 −F Functionalization: Mechanistic Insights into the Scholl Reaction
Chemistry A European J, 2023, [], ASAP-
DOI: 10.1002/chem.202303200
Keywords: Computational chemistry, Homogeneous catalysis, Nanomaterials, Reaction mechanisms, Spectroscopy