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Results: 11

Miguel Martinez‐Fernandez, MdBin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater, Juan V. Alegre‐Requena
Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes
Adv Synth Catal, 2025, [], ASAP-
DOI: 10.1002/adsc.202401444
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, Predictive Chemistry, Reaction mechanisms

Michele Tomasini, Michal Szostak, Albert Poater
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian J Org Chem, 2025, [], ASAP-
DOI: 10.1002/ajoc.202400749
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, SadeedBin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo
COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets
Cell Reports Physical Science, 2025, 6, 102348-
DOI: 10.1016/j.xcrp.2024.102348
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

Haiyan Huang, Lilia Kinziabulatova, Anju Manickoth, Yiming Zhang, MarisaA. Barilla, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb
An iterative synthesis of poly-substituted indole oligomers reveals a short effective conjugation length in eumelanin model compounds
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/D4SC08610D
OpenAccess: Link
Keywords: Computational chemistry, Spectroscopy

Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater
Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT
Dalton Trans., 2025, 54, 1655-1664
DOI: 10.1039/D4DT03182B
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Gerrit-Jan Linker, Marcel Swart, PietTh. van Duijnen
Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$
Int J of Quantum Chemistry, 2025, 125, ASAP-
DOI: 10.1002/qua.70032
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

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

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

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