Publications

More filters

Results: 1907

Sergei F. Vyboishchikov
Atomic Neural Network for Calculation of Solvation Free Energies in Organic Solvents
J Comput Chem, 2025, 46, ASAP-
DOI: 10.1002/jcc.70104
OpenAccess: –
Keywords: Machine learning, Method development

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, [], ASAP-
DOI: 10.1021/jacs.4c16401
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Nanocages

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, [], ASAP-
DOI: 10.1021/jacs.5c03828
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, JosepM. 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

Omkar Charapale, Jordi Poater, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Diels–Alder Cycloaddition of Cyclopentadiene to C₆₀ and Si₆₀ and Their Endohedral Li⁺ Counterparts
J. Phys. Chem. A, 2025, 129, 1386-1395
DOI: 10.1021/acs.jpca.4c08287
OpenAccess: Link
Keywords: Cycloaddition, Reaction mechanisms, Regioselectivite functionalization

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

Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Jason J. Pajski, Syazwani Itri Amran, Hira Karim, Mohit Chawla, Giovanni Talarico, Albert Poater, Luigi Cavallo
Choline-based amino acid ionic liquids for CO2 capture
Journal of Molecular Liquids, 2025, 424, 127084-
DOI: 10.1016/j.molliq.2025.127084
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries
Journal of Power Sources, 2025, 625, 235650-
DOI: 10.1016/j.jpowsour.2024.235650
OpenAccess: Link
Keywords: Electron and energy transfer, Nanomaterials

Melanie A. Higgins, Xinjie Shi, Jordi Soler, Jill B. Harland, Taylor Parkkila, Nicolai Lehnert, Marc Garcia-Borrás, Yi-Ling Du, Katherine S. Ryan
Structure and mechanism of haem-dependent nitrogen–nitrogen bond formation in piperazate synthase
Nat Catal, 2025, 8, 207-217
DOI: 10.1038/s41929-024-01280-8
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

Sílvia Osuna, Rommie E. Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia-En A. Chang, Thomas E. Cheatham III, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, G. Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, Roberto Covino, … , Martin Zacharias & Modesto Orozco
The need to implement FAIR principles in biomolecular simulations
Nat Methods, 2025, ASAP, []
10.1038/s41592-025-02635-0