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Pure and Applied Chemistry Volume 97, Issue 11
Frontmatter
Nov 25, 2025 Page range: i-iv
IUPAC Recommendations
Anton A. A. Autzen, Sabine Beuermann, Marco Drache, Christopher M. Fellows, Simon Harrisson, Alex M. Van Herk, Robin A. Hutchinson, Atsushi Kajiwara, Daniel J. Keddie, Bert Klumperman and Gregory T. Russell
Experimental methods and data evaluation procedures for the determination of radical copolymerization reactivity ratios from composition data (IUPAC Recommendations 2025) 1455
https://doi.org/10.1515/pac-2024-0235
{See project 2019-023-1-400}
IUPAC Technical Reports
Graeme Moad, Sabine Beuermann, Michael Buback, Klaus-Dieter Hungenberg, Atsushi Kajiwara, Gregory T. Russell and Ernest B. Wysong
Kinetic parameters for thermal decomposition of commercially available dialkyldiazenes (IUPAC Technical Report) 1465
https://doi.org/10.1515/pac-2024-0252
{See project 2009-050-1-400}
Mark Archibald, Ian Bruno, Stuart Chalk, Antony N. Davies, Robert M. Hanson, Stefan Kuhn, Robert J. Lancashire and Henry S. Rzepa
FAIRSpec-ready spectroscopic data collections – advice for researchers, authors, and data managers (IUPAC Technical Report) 1479
https://doi.org/10.1515/pac-2025-0409
{See project 2019-031-1-024}
Cont. Special Issue of “The International Year of Quantum
Russell Jaye Boyd and Manuel Yanez
Introduction to the Special Issue of “The International Year of Quantum
(published in Sep) https://doi.org/10.1515/pac-2025-0592
Special Issue Keyword (degruyterbrill.com/search): Quantum science and technology
Research Article
Niha, Megha Rajeevan and Rotti Srinivasamurthy Swathi
Are the Lennard-Jones potential parameters endowed with transferability? Lessons learnt from noble gases 1511
Paul L.A. Popelier
Quantum mechanics and human dynamics 1529
Frank Neese
Quantum chemistry and large systems – a personal perspective 1547
A. Ganesan
The organic chemist and the quantum through the prism of R. B. Woodward 1563
Ignacio Agustín Aucar, Juan José Aucar and Gustavo Adolfo Aucar
Relativistic quantum theory for atomic and molecular response properties 1577
Alejandro Toro-Labbé
A chemical perspective of the 100 years of quantum mechanics 1605
Ashley M. Allen, Allison C. Sargent and Henry F. Schaefer, III
Methylene: a turning point in the history of quantum chemistry and an enduring paradigm 1621
Daniel Graf, Viktoria Drontschenko, Alexandra Stan-Bernhardt and Christian Ochsenfeld
Quantum chemistry – from the first steps to linear-scaling electronic structure methods 1635
Eduarda Sangiogo-Gil and Leticia González
Nonadiabatic molecular dynamics on quantum computers: challenges and opportunities 1647
Research Articles
Mathew P. Neal and Donald F. Weaver
Alzheimer’s disease – because β-amyloid cannot distinguish neurons from bacteria: an in silico simulation study 1667
Tore Brinck
Molecular electrostatic potential as a guide to intermolecular interactions: challenge of nucleophilic interaction sites 1675
George Baffour Pipim, Mallikarjun Sharada and Anna I. Krylov
Photophysical properties of functionalized terphenyls and implications to photoredox catalysis 1685
Debashis Swain, Sarah Maier, Surya Sekhar Manna and Krishnan Raghavachari
Combining molecular fragmentation and machine learning for accurate prediction of adiabatic ionization potentials 1699
Gerardo Hernández-Juárez, Jorge Barroso, Alejandro Vásquez-Espinal, Filiberto Ortíz-Chi, Fernando Murillo and Gabriel Merino
Thermodynamic and kinetic insights into B10H14 and B10H142− 1711
Sture Nordholm
Quantum origin of atoms and molecules – role of electron dynamics and energy degeneracy in atomic reactivity and chemical bonding 1721
Amer Alrakik, Faten Abu-Shoga, Gian Luigi Bendazzoli, Véronique Brumas, Miguel Escobar Azor, Antoine Azéma, Stefano Evangelisti and J. Arjan Berger
Clifford Gaussians as Atomic Orbitals for periodic systems: one and two electrons in a Clifford Torus 1749
Aniello Langella, Arianna Massaro, Francesca Fasulo, Ana B. Muñoz-García and Michele Pavone
First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries 1767
Erratum
Fia Fathiana Wulan, Rachelio Clorozenta Pranaya, Jecky, Intan Nadira, Endang Astuti, Niko Prasetyo and
Tutik Dwi Wahyuningsih
Erratum to: Furanyl-Chalcones as antimalarial agent: synthesis, in vitro study, DFT, and docking analysis of PfDHFR inhibition 1785