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Results: 1965

Pengfei Chen, Yafei Li, Jing Ma, Jun Zhu, Jin Xie, Miquel Solà, Congqing Zhu, Qin Zhu
Neutral All-Metal σ-Aromaticity in a Rhombic Cluster
J. Am. Chem. Soc., 2025, 147, 14769-14776
DOI: 10.1021/jacs.5c03828
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

Fabian Dankert, Simon P. Muhm, Chandan Nandi, Sergi Danés, Sneha Mullassery, Petra Herbeck-Engel, Bernd Morgenstern, Robert Weiss, Pedro Salvador, Dominik Munz
Hexaphenyl-1,2-Diphosphonium Dication [Ph₃ P–PPh₃ ]²⁺ : Superacid, Superoxidant, or Super Reagent?
J. Am. Chem. Soc., 2025, 147, 15369-15376
DOI: 10.1021/jacs.5c01271
OpenAccess: Link
Keywords: Chemical bonding, Joint Exp-Comp, Real-space analysis

Serena E. Hunt, Cindy Klaus, Aqza E. John, Niayesh Zarifi, Alec Martinez, Ferran Feixas, Marc Garcia-Borràs, Michael C. Thompson, Roberto A. Chica
Distal Mutations in a Designed Retro-Aldolase Alter Loop Dynamics to Shift and Accelerate the Rate-Limiting Step
J. Am. Chem. Soc., 2025, 147, 30723-30736
DOI: 10.1021/jacs.5c05134
OpenAccess: Link
Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Molecular Dynamics interactions

Ya-Shan Huang, Hong-Lei Xu, Wen-Juan Tian, Zi-Sheng Li, Sílvia Escayola, Miquel Solà, Alvaro Muñoz-Castro, Zhong-Ming Sun
[Co₃ @Ge₆ Sn₁₈ ]^5– : A Giant σ-Aromatic Cluster Analogous to H₃ ⁺ and Li₃ ⁺
J. Am. Chem. Soc., 2025, 147, 9407-9414
DOI: 10.1021/jacs.4c16401
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Nanocages

Oscar Reid Kelly, Brendan Twamley, Marcel Swart, Aidan R. McDonald
Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds
J. Am. Chem. Soc., 2025, [], ASAP-
DOI: 10.1021/jacs.5c09511
OpenAccess: Link
Keywords: Electron and energy transfer, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy

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

Rudraditya Sarkar, Carmelo Naim, Karan Ahmadzadeh, Robert Zaleśny, Denis Jacquemin, Josep M. Luis
Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects
J. Chem. Theory Comput., 2025, 21, 3587-3599
DOI: 10.1021/acs.jctc.4c01545
OpenAccess: Link
Keywords: Excited states, Method development, Nonlinear optical properties, Spectroscopy

Gerard Comas-Vilà, Leila Pujal, Alberto Otero-de-la-Roza, Davide Tiana, Julia Contreras-Garcia, Pedro Salvador
Effective Oxidation State Analysis for Solids
J. Chem. Theory Comput., 2025, 21, 7075-7086
DOI: 10.1021/acs.jctc.5c00482
OpenAccess: Link
Keywords: Chemical bonding, Method development, Real-space analysis

Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties
J. Org. Chem., 2025, 90, 2790-2799
DOI: 10.1021/acs.joc.4c03077
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

Nathalie Proos Vedin, Josene M. Toldo, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues
J. Org. Chem., 2025, 28, 9743–9756
10.1021/acs.joc.5c00578
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states