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Pure and Applied Chemistry Volume 97, Issue 10
Frontmatter
Oct 10, 2025 Page range: i-iii
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
Neil R. McFarlane and Jeremy N. Harvey
Minimum energy path methods and reactivity for enzyme reaction mechanisms: a perspective 1211
Kirill Zinovjev, J. Javier Ruiz-Pernía and Iñaki Tuñón
The quantum revolution in enzymatic chemistry: combining quantum and classical mechanics to understand biochemical processes 1223
Benedetta Mennucci
A quantum chemical perspective of photoactivated biological functions 1239
Trond Saue
Does chemistry need more physics? 1255
Islam K. Matar, Peyman Fahimi and Chérif F. Matta
Rotational dynamics of ATP synthase: mechanical constraints and energy dissipative channels 1277
Marco Antonio Chaer Nascimento
Transforming dreams into reality: a fairy-tale wedding of chemistry with quantum mechanics 1291
Jeffrey I. Seeman
The quantum chemistry revolution and the instrumental revolution as evidenced by the Nobel Prizes in chemistry 1317
Pierre Beaujean and Benoît Champagne
Influence of symmetry on the second-order NLO properties: insights from the few state approximations 1331
Paul Geerlings, Bin Wang and Frank De Proft
The dichotomy between chemical concepts and numbers after almost 100 years of quantum chemistry: conceptual density functional theory as a case study 1349
Gregory H. Jones, Emmanouil Semidalas and Jan M.L. Martin
How ‘de facto variational’ are fully iterative, approximate iterative, and quasiperturbative coupled cluster methods near equilibrium geometries? 1383
Aiswarya M. Parameswaran, Dayou Zhang and Donald G. Truhlar
Electronic structure of methyl radical photodissociation 1393
Luís M. C. Teixeira, Pedro Paiva, Pedro Ferreira, Laura Rotilio, Jens P. Morth, Daniel E. Otzen, Pedro A. Fernandes and Maria J. Ramos
Bridging experiment and theory: a computational exploration of UMG-SP3 dynamics 1405
Dávid Vrška, Miroslav Urban, Pavel Neogrády and Michal Pitoňák
O–Li⋯O and C–Li⋯C lithium bonds in small closed shell and open shell systems as analogues of hydrogen bonds 1419
Juliana J. Antonio and Elfi Kraka
Metal–ligand bonding and noncovalent interactions of mutated myoglobin proteins: a quantum mechanical study 1435