This Special Topic honors the memory of Axel Becke, recognizing his seminal contributions to density functional theory. Almost all of Axel’s scientific output (90+ papers, including 14 articles with more…

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…

Glasses are inherently non-equilibrium materials whose structures and thermodynamic stabilities can vary widely because of diverse local packing arrangements and preparation pathways. This special topic brings together theory, computation, and…

The Festschrift honors Prof. Murugappan Muthukumar (Muthu) for his foundational contributions to polymer physics and his distinguished service as Associate Editor of the Journal of Chemical Physics. His work, spanning theory,…

This Festschrift honors Professor Yi Luo by inviting contributions that reflect the breadth, depth, and continuing impact of his research in chemical physics. The scope includes theoretical and X-ray spectroscopy,…

Machine-learning models now enable near ab initio simulations of complex molecular and condensed-phase systems. At the same time, accurately describing systems containing light atoms often requires the inclusion of nuclear…

This Special Topic honors the memory of David Waldeck, recognizing his seminal contributions to experimental chemical physics and chirality induced spin selectivity. Dave’s contributions to JCP spanned five decades and…

This Special Topic will showcase recent advances in surface spectroscopy and microscopy, encompassing experimental and theoretical studies of phenomena and mechanisms at surfaces and interfaces. Topics of interest include: Scanning…

Professor Peijun Hu is a pioneer in theoretical and computational catalysis. His work has advanced the molecular-level understanding of catalytic reaction mechanisms through the integration of first-principles theory, kinetics, and…

This Festschrift honors R. J. Dwayne Miller for his transformative contributions to ultrafast science and his decades of pioneering research into molecular and structural dynamics. Through seminal advances in Raman,…

Understanding phenomena such as solid-phase stability, nucleation, interfacial physics, activity coefficients, solubilities, phase diagrams, reaction paths and rates, and drug design often involves calculating free-energy differences between two or more…