Michele Parrinello is one of the most celebrated and influential researchers in the field of molecular simulations. Over the last four decades, he has introduced many groundbreaking simulation methodologies which…

Life arises from dynamic biomolecular behavior, often far from equilibrium. Optical methods offer unparalleled insights into such processes, capturing molecular rearrangements at compatible spatiotemporal scales. This special issue explores recent…

The goal of this special issue is to address simulation, modeling and experimental approaches related to the study of complex systems where hydrodynamics and/or thermal fluctuations play a significant role.…

Ionic transport is critical for advanced technologies including batteries and fuel cells, and also controls important biological functions. Of special relevance is the transport behavior close to interfaces. In the…

Annabella Selloni has, throughout her long and productive career, made significant contributions as a renowned theoretical chemical physicist, particularly recognized for her pioneering role in advancing modern atomistic understanding of…

Yijing Yan is a professor in the Department of Chemical Physics at the University of Science and Technology of China (USTC), renowned for his work in quantum dynamics in condensed…

Carlos Vega is full professor of Physical Chemistry in the Universidad Complutense de Madrid. Carlos has made important scientific contributions in the field of molecular simulations. He has developed methods…

Self-assembly, the process by which building blocks spontaneously organize into larger structures, is a pervasive phenomenon in soft matter systems, from the organization of biological matter to the development of…

Terahertz technology has developed rapidly the past decade, with increasing applications in material science and imaging technologies. Recent advances in linear, non-linear and near-field THz spectroscopy across disciplines, and rapid…

Excited state dynamics are fundamental to understanding key molecular processes such as photosynthesis and vision and are essential for advancing technologies in energy conversion and next-generation optoelectronic materials. This special…

Announcing the 2025 Emerging Investigators Collection and Awards! The Journal of Chemical Physics is committed to recognizing the excellent work of early career investigators. We are therefore proud to open…

Reflecting the remarkable range of Minhaeng Cho’s research, this special issue of Journal of Chemical Physics aims to include advances in both vibrational and electronic ultrafast nonlinear spectroscopy, with applications…

Computational spectroscopies based on ab initio simulations play a pivotal role in interpreting experimental measurements by providing microscopic physical insights. These insights correlate spectral features to underlying structural, electronic, and…

Thanks to decades of effort by the electronic structure community, and numerous theoretical and algorithmic advances, many of them published in The Journal of Chemical Physics, researchers now have access…