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Results: 16

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, Tomás Trnka, Lucas Visscher, Alexei Yakovlev, Stan van Gisbergen
The Amsterdam Modeling Suite
J. Chem. Phys., 2025, 162, 162501
DOI: 10.1063/5.0258496
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Method development, Spectroscopy

Athul Santha Bhaskaran, Sílvia Osuna, Marcel Swart
Computational Exploration of Xe Dimers Inside Fullerene Cages
J. Phys. Chem. A, 2025, 129, 7609-7616
DOI: 10.1021/acs.jpca.5c02438
OpenAccess: Link
Keywords: Enzyme design

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, 2025, 129, 638-647
DOI: 10.1021/acs.jpcc.4c06121
OpenAccess: Link
Keywords: Computational chemistry, Nanomaterials, Spectroscopy

Almudena Inchausti, Rosa Mollfulleda, Marcel Swart, Josefina Perles, Santiago Herrero, Valentín G. Baonza, Mercedes Taravillo, Álvaro Lobato
Chemical Tuning of the Electronic Structure in Diruthenium Compounds
J. Phys. Chem. Lett., 2025, 16, 10000-10008
DOI: 10.1021/acs.jpclett.5c02176
OpenAccess: –
Keywords: Joint Exp-Comp, Spectroscopy, Supramolecular chemistry

Faiza Ahsan, Mursaleem Ansari, Johannes E. M. N. Klein, Marcel Swart
Characterization of σ and π reaction channels in hydrogen atom transfer reactions
Journal of Inorganic Biochemistry, 2025, 272, 112989-
DOI: 10.1016/j.jinorgbio.2025.112989
OpenAccess: Link
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

Nabhendu Pal, Jin Xiong, Mehmet Jahja, Sami Mahri, VictorG. Young, Yisong Guo, Marcel Swart, Lawrence Que
A 5,000-fold increase in the HAT reactivity of a nonheme Fe^IV =O complex simply by replacing two pyridines of the pentadentate N4Py ligand with pyrazoles
Proc. Natl. Acad. Sci. U.S.A., 2025, 122, e2414962122
DOI: 10.1073/pnas.2414962122
OpenAccess: –
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spin states