The chemical potential of a component in a solution is defined as the free energy change as the amount of that component changes. Computing this fundamental the

Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long s

Phase diagrams are essential for understanding material properties, but computing them is not easy.

We investigate, using density functional theory, how the interaction between the ferroelectric polarization and the chemical structure of the (001) surfaces of

Liquid–liquid phase separation (LLPS) is widely utilized by the cell to organize and regulate various biochemical processes. Although the LLPS of proteins is kn

Coherence can drive wave-like motion of electrons and nuclei in photoexcited systems, which can yield fast and efficient ways to exert materials’ functionalitie

Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction o

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods

Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid 4He. Unfortunate

Coupled pairs of spin-1/2 nuclei support one singlet state and three triplet states. In many circumstances, the nuclear singlet order, defined as the difference

The introduction of modern Machine Learning Potentials (MLPs) has led to a paradigm change in the development of potential energy surfaces for atomistic simulat

The study of the rare transitions that take place between long lived metastable states is a major challenge in molecular dynamics simulations. Many of the metho

In this work, we introduce a flow based machine learning approach called reaction coordinate (RC) flow for the discovery of low-dimensional kinetic models of mo

Two important extensions of Kohn–Sham (KS) theory are generalized KS theory and ensemble KS theory. The former allows for non-multiplicative potential operators

The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light–matter coupling within the f

Energy transfer measurements are widely used to measure the distance between donors and acceptors in heterogeneous environments. In nanocrystal (NC)-molecule do

Scalar products and density matrix elements of closed-shell pair geminal wavefunctions are evaluated directly in terms of the pair amplitudes, resulting in an a

In a recent study [J. Phys. Chem. B 126, 4584–4598 (2022)], we have used infrared spectroscopy to investigate the solvation and dynamics of solitary water in io

Nanopores in graphene, a 2D material, are currently being explored for various applications, such as gas separation, water desalination, and DNA sequencing. The

Photon upconversion, particularly via triplet–triplet annihilation (TTA), could prove beneficial in expanding the efficiencies and overall impacts of optoelectr

Modern 4-wave mixing spectroscopies are expensive to obtain experimentally and computationally. In certain cases, the unfavorable scaling of quantum dynamics pr

The purpose of this Editorial is to announce a new table of contents section for the Journal of Chemical Physics (JCP). Following the success of our recent Spec

Vibrational energy exchange between various degrees of freedom is critical to barrier-crossing processes in proteins. Hemeproteins are well suited for studying

The dynamical properties of nuclei, carried by the concept of phonon quasiparticles , are central to the field of condensed matter. While the harmonic approxima

The nuclear magnetic resonance (NMR) spectra of spin-1/2 pairs contain four peaks, with two inner peaks much stronger than the outer peaks in the near-equivalen

Computational software workflows are emerging as all-in-one solutions to speed up the discovery of new materials. Many computational approaches require the gene

The possible existence of a liquid–liquid critical point in deeply supercooled water has been a subject of debate due to the challenges associated with providin

The chemical potential of a component in a solution is defined as the free energy change as the amount of that component changes. Computing this fundamental the

Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and co-workers [Flick et al., ACS Photonic