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Pure and Applied Chemistry Volume 97, Issue 9
Frontmatter
Sep 9, 2025 Page range: i-iii
IUPAC Technical Report
Ivo Leito, Ivari Kaljurand, Mare Piirsalu, Sofja Tshepelevitsh, Jonathan Wenyuan Zheng, Martí Rosés and Jean-François Gal
Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report) 973
https://doi.org/10.1515/pac-2024-0276
{See project 2015-020-2-500}
Preface
Russell Jaye Boyd and Manuel Yanez
Introduction to the Special Issue of “The International Year of Quantum 999
https://doi.org/10.1515/pac-2025-0592
Special Issue Keyword (degruyterbrill.com/search): Quantum science and technology
Research Article
Manuel F. Ruiz-López
Quantum chemistry of molecules in solution. A brief historical perspective 1001
Fabien Barrois, Yannick Carissan, Nicolas Goudard, Denis Hagebaum-Reignier and Stéphane Humbel
From Hückel to Clar: a block-localized description of aromatic systems 1033
H. Bernhard Schlegel
Exploring potential energy surfaces 1047
Dylan J. Nikkel and Stacey D. Wetmore
Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques 1065
Brian F. Yates
Hypothetical heterocyclic carbenes 1091
Pekka Pyykkö
Is relativistic quantum chemistry a good theory of everything? 1109
Mario Barbatti
When theory came first: a review of theoretical chemical predictions ahead of experiments 1115
Ching Ching Lam and Kendall N. Houk
Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states 1135
Miquel Solà and Dariusz W. Szczepanik
Molecular aromaticity: a quantum phenomenon 1149
Ángel Martín Pendás and Julia Contreras-García
Using topology for understanding your computational results 1159
Soumen Saha, Kentaro Matsumoto, Masayoshi Takayanagi, Hirokazu Moriya, Nana Misawa, Nobuaki Koga and Masataka Nagaoka
The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond 1175
Carmen Barrientos, Miguel Sanz-Novo, Clara Isabel Sánchez, Antonio Largo and Pilar Redondo
Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family 1193