The Journal of Chemical Physics
Articles in this Issue
<i>Ab initio</i> quantum embedding at finite temperature with density matrix embedding theory
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, sol...
Open-shell frozen natural orbital approach for quantum eigensolvers
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted open-shell Hartree–Fock virtual space s...
Making excited state MD faster: Extrapolation of transition densities for TD-DFT calculations
Excited state molecular dynamics simulations are a powerful computational tool for the study of photoinduced phenomena. These are often used in conjunction with linear response TD-DFT to get the excit...
Translational and rotational temperature difference in coexisting phases of inertial active dumbbells
We investigate the effect of translational and rotational inertia on motility-induced phase separation in underdamped active dumbbells and identify the emergence of four distinct kinetic temperatures...
Terahertz second-harmonic generation by excited octupolar molecules
We present a unified theoretical model for the nonlinear terahertz response of an excited octupolar molecule in an electromagnetic field. The model incorporates strong vibronic interactions (the Jahn–...
Exploring composition fluctuations and their dynamics in binary mixtures using coarse-grained molecular dynamics
Liquid–liquid extraction processes are central to the separation of rare earth elements and other strategic materials, yet their performance is often limited by third-phase formation and phase instabi...
Feedback-induced heating and cooling of a levitated nanoparticle
An optically levitated nanoparticle in an environment of variable gas pressure is used to study stochastic processes over large parameter ranges. Feedback control is employed to exert both conservativ...
Theoretical study on structures, stability, and bonding of Ng-inserted nitrogen-group fluorides FNgMFn (Ng = Kr, Xe; M = P, As, Sb; n = 2, 4)
Although numerous noble-gas compounds with hydrogen, oxygen, and carbon have been characterized, their bonding with nitrogen-group elements remains scarcely explored. In particular, the structures and...
Multireference perturbation theory reveals the intricate excited-state electronic structure of the 2-phenylpyridine ligand
2-Phenylpyridine (2-ppy) is a widely used cyclometalating ligand in transition-metal complexes (TMCs), yet its intrinsic excited-state electronic structure remains poorly characterized. Here, we inves...