Publications

Authors: Juan Chen, Andy S. Sardjan, C. Maurits de Roo, Marika Di Berto Mancini, Apparao Draksharapu, Davide Angelone, Ronald Hage, Marcel Swart, Wesley R. Browne

Inorganic Chemistry, 2025, 64, 19, 9408-9417

DOI: 10.1021/acs.inorgchem.4c05172

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

Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects

Authors: Rudraditya Sarkar, Carmelo Naim, Karan Ahmadzadeh, Robert Zaleśny, Denis Jacquemin, Josep M. Luis

Journal of Chemical Theory and Computation, 2025, 21, 7, 3587-3599

DOI: 10.1021/acs.jctc.4c01545

Keywords: Excited states, Method development, Nonlinear optical properties, Spectroscopy

The Amsterdam Modeling Suite

Authors: Evert Jan Baerends, Nestor F. Aguirre, Nick D. Austin, Jochen Autschbach, F. Matthias Bickelhaupt, Rosa Bulo, Chiara Cappelli, Adri C. T. van Duin, Franco Egidi, Célia Fonseca Guerra, Arno Förster, Mirko Franchini, Theodorus P. M. Goumans, Thomas Heine, Matti Hellström, Christoph R. Jacob, Lasse Jensen, Mykhaylo Krykunov, Erik van Lenthe, Artur Michalak, Mariusz M. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, Robert Rüger, Georg Schreckenbach, Mauro Stener, Marcel Swart, Jos M. Thijssen, Tomáš Trnka, Lucas Visscher, Alexei Yakovlev, Stan van Gisbergen

The Journal of Chemical Physics, 2025, 162, 16

DOI: 10.1063/5.0258496

Keywords: Computational chemistry, Machine learning, Method development, Spectroscopy

Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties

Authors: Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2025, 90, 7, 2790-2799

DOI: 10.1021/acs.joc.4c03077

Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

Million-Fold Activation of C–H Bonds by Fluorinated Nonheme FeIV═O Complexes via Second Sphere Equatorial Substitution and Catalytic Epoxidation to Boot

Authors: Bittu Chandra, Chupeng Li, Mursaleem Ansari, Jin Xiong, Alex Lovstedt, Yisong Guo, Marcel Swart, Lawrence Que

ACS Catalysis, 2025, 15, 20, 17361-17372

DOI: 10.1021/acscatal.5c04331

Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity

Authors: Eoin M. O’Sullivan, Nicole Grobert, Marcel Swart

The Journal of Physical Chemistry C, 2025, 129, 1, 638-647

DOI: 10.1021/acs.jpcc.4c06121

Keywords: Computational chemistry, Nanomaterials, Spectroscopy

10-Fold Increase in Hydrogen Atom Transfer Reactivity for a Series of S = 1 FeIV═O Complexes Over the S = 2 [(TQA)FeIV═O]2+ Complex via Entropic Lowering of Reaction Barriers by Secondary Sphere Cycloalkyl Substitution

Authors: Abhishek Das, Nabhendu Pal, Jin Xiong, Victor G. Young, Yisong Guo, Marcel Swart, Lawrence Que

Journal of the American Chemical Society, 2025, 147, 1, 292-304

DOI: 10.1021/jacs.4c10120

Keywords: High-valent metal complexes, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(iii)–OOH complex to yield a formal Fe(v)O intermediate

Authors: Daniël R. Duijnstee, Marika Di Berto Mancini, C. Maurits de Roo, Duenpen Unjaroen, Moniek Tromp, Ronald Hage, Wesley R. Browne, Marcel Swart

Dalton Transactions, 2025, 54, 38, 14566-14577

DOI: 10.1039/d5dt01477h

Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

An iterative synthesis of poly-substituted indole oligomers reveals a short effective conjugation length in eumelanin model compounds

Authors: Haiyan Huang, Lilia Kinziabulatova, Anju Manickoth, Yiming Zhang, Marisa A. Barilla, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb

Chemical Science, 2025, 16, 10, 4537-4548

DOI: 10.1039/d4sc08610d

Keywords: Computational chemistry, Spectroscopy

2024

Torsion Effects Beyond the δ Bond and the Role of π Metal‐Ligand Interactions

Authors: Almudena Inchausti, Rosa Mollfulleda, Marcel Swart, Josefina Perles, Santiago Herrero, Valentín G. Baonza, Mercedes Taravillo, Álvaro Lobato

Advanced Science, 2024, 11, 25

DOI: 10.1002/advs.202401293

Keywords: Chemical bonding, Homogeneous catalysis, Spectroscopy

Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation

Authors: C. Maurits de Roo, Andy S. Sardjan, Roy Postmus, Marcel Swart, Ronald Hage, Wesley R. Browne

ChemCatChem, 2024, 16, 11

DOI: 10.1002/cctc.202301594

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

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

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

Role of non-redox innocent ligand units in the oxidation of alcohols with H2O2 catalyzed by μ-oxido-diiron(III) bis-phenolato polypyridyl complexes

Authors: Duenpen Unjaroen, Daniël R. Duijnstee, Marika Di Berto Mancini, Juan Chen, Ronald Hage, Marcel Swart, Wesley R. Browne

Journal of Inorganic Biochemistry, 2024, 260, 112698

DOI: 10.1016/j.jinorgbio.2024.112698

Keywords: High-valent metal complexes, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms, Spectroscopy

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