The Journal of Chemical Physics
Articles in this Issue
Magnetic energy investigations on Ni2(PO4) (OH) and NaNiPO4
The Ni–Ni magnetic exchange parameters for the one-dimensional structures Ni2(PO4) (OH) and NaNiPO4 were calculated using the combined SIESTA_TB2J programs. This approach facilitates the generation of...
Intriguing methylation effects in cobaltocene revealed by high-resolution MATI spectroscopy and <i>ab initio</i> calculations of (η5-C5H4Me)2Co
Cobaltocene, such as ferrocene, is a key member of the organometallic family. Many of its applications in molecular electronics are based on the low ionization energy (IE), which can be tuned by ring...
Density functional theory study of mesophase formation in model lipid systems
The emergence of mesophases in phospholipids is a fascinating phenomenon, which finds application in a wealth of research fields, from designing of building blocks to drug delivery. Here, we investiga...
Homogeneous nucleation of undercooled Al–Ni melts via a machine-learned interaction potential
Homogeneous nucleation processes are important for understanding solidification and the resulting microstructure of materials. Simulating this process requires accurately describing the interactions b...
System–bath modeling in vibrational spectroscopy via molecular dynamics: A machine learning framework for hierarchical equations of motion (HEOM)
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning appr...
From higher-order moments to time correlation functions in strongly correlated systems: A DMRG-based memory kernel coupling theory
We introduce a hybrid approach for computing dynamical observables in strongly correlated systems using higher-order moments. This method integrates memory kernel coupling theory (MKCT) with the densi...